 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.10.30  21:54:05
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   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  0.710  0.538  0.253- 100 1.82  55 1.89  88 2.06 109 2.11
   2  0.326  0.438  0.775-  87 1.57 102 1.62  40 1.63  66 1.63   8 3.05
   3  0.663  0.103  0.440-  91 1.57 106 1.62  70 1.64  43 1.64   9 3.03
   4  0.334  0.898  0.557-  86 1.57  93 1.62  61 1.63  51 1.64   6 3.10
   5  0.552  0.561  0.119-  88 1.66  63 1.70   7 3.03
   6  0.110  0.671  0.548-  65 1.60  41 1.61 101 1.61  86 1.67   4 3.10
   7  0.448  0.343  0.230- 103 1.59  67 1.59  49 1.60  88 1.70   5 3.03
   8  0.550  0.658  0.779-  62 1.59  95 1.60  50 1.61  87 1.65   2 3.05
   9  0.883  0.323  0.444-  59 1.58  99 1.60  52 1.61  91 1.67   3 3.03
  10  0.226  0.997  0.894-  82 1.72  46 1.73  98 1.74  57 1.74
  11  0.000  0.228  0.891-  92 1.71  89 1.72  58 1.73  53 1.76
  12  0.776  0.774  0.891-  62 1.68  80 1.74  97 1.74  44 1.76
  13  0.999  0.770  0.109- 105 1.73  90 1.73  69 1.74  45 1.76
  14  0.229  0.232  0.101-  67 1.69  74 1.73  54 1.74 108 1.77
  15  0.774  0.998  0.108-  38 1.73  81 1.73 104 1.74  73 1.74
  16  0.109  0.444  0.559-  59 1.69  41 1.71  77 1.77  94 1.77
  17  0.554  0.659  0.565-  95 1.69  60 1.72  42 1.76  78 1.76
  18  0.894  0.321  0.235-  99 1.69  56 1.73  83 1.73  47 1.78
  19  0.444  0.113  0.228-  49 1.70  64 1.72  85 1.75  96 1.77
  20  0.554  0.891  0.770-  50 1.69  68 1.72  75 1.75 107 1.79
  21  0.107  0.674  0.764- 101 1.70  72 1.74  76 1.75  39 1.77
  22  0.886  0.557  0.430-  65 1.70  52 1.72  84 1.75 109 1.84
  23  0.452  0.348  0.447- 103 1.70  48 1.74  71 1.76  79 1.77
  24  0.003  0.223  0.111-  56 1.50  92 1.52  38 1.53  74 1.54
  25  0.338  0.903  0.770-  39 1.50  75 1.51  57 1.52  93 1.57
  26  0.111  0.445  0.778-  94 1.50  76 1.51  58 1.52  40 1.57
  27  0.443  0.109  0.442-  79 1.49  96 1.51  61 1.55  43 1.55
  28  0.779  0.773  0.111-  97 1.50  81 1.51  45 1.53  63 1.58
  29  0.672  0.572  0.450-  84 1.53  60 1.53 100 1.53  48 1.54
  30  0.227  0.997  0.103-  90 1.51  64 1.51  54 1.53  98 1.54
  31  0.326  0.433  0.559-  77 1.51  71 1.51  42 1.52 102 1.57
  32  0.552  0.893  0.556- 107 1.50  78 1.50  70 1.55  51 1.56
  33  0.662  0.103  0.224-  85 1.51  73 1.51  47 1.52 106 1.57
  34  0.996  0.772  0.889-  72 1.52 105 1.52  80 1.52  46 1.54
  35  0.896  0.552  0.209-  83 1.51  69 1.52  55 1.54 109 1.58
  36  0.774  0.003  0.891-  68 1.52  44 1.53  89 1.53 104 1.53
  37  0.222  0.229  0.889-  82 1.51 108 1.52  53 1.52  66 1.55
  38  0.910  0.102  0.131-  24 1.53  15 1.73
  39  0.246  0.784  0.788-  25 1.50  21 1.77
  40  0.227  0.460  0.811-  26 1.57   2 1.63
  41  0.158  0.585  0.543-   6 1.61  16 1.71
  42  0.418  0.552  0.535-  31 1.52  17 1.76
  43  0.559  0.123  0.468-  27 1.55   3 1.64
  44  0.811  0.916  0.876-  36 1.53  12 1.76
  45  0.889  0.788  0.151-  28 1.53  13 1.76
  46  0.090  0.893  0.870-  34 1.54  10 1.73
  47  0.754  0.224  0.203-  33 1.52  18 1.78
  48  0.582  0.454  0.485-  29 1.54  23 1.74
  49  0.492  0.255  0.221-   7 1.60  19 1.70
  50  0.511  0.752  0.783-   8 1.61  20 1.69
  51  0.435  0.876  0.528-  32 1.56   4 1.64
  52  0.844  0.415  0.437-   9 1.61  22 1.72
  53  0.104  0.198  0.858-  37 1.52  11 1.76
  54  0.197  0.091  0.098-  30 1.53  14 1.74
  55  0.787  0.518  0.156-  35 1.54   1 1.89
  56  0.983  0.308  0.160-  24 1.50  18 1.73
  57  0.316  0.991  0.816-  25 1.52  10 1.74
  58  0.022  0.351  0.836-  26 1.52  11 1.73
  59  0.981  0.351  0.516-   9 1.58  16 1.69
  60  0.658  0.663  0.498-  29 1.53  17 1.72
  61  0.357  0.016  0.506-  27 1.55   4 1.63
  62  0.648  0.681  0.850-   8 1.59  12 1.68
  63  0.681  0.663  0.156-  28 1.58   5 1.70
  64  0.323  0.026  0.168-  30 1.51  19 1.72
  65  0.016  0.648  0.473-   6 1.60  22 1.70
  66  0.307  0.320  0.822-  37 1.55   2 1.63
  67  0.346  0.318  0.163-   7 1.59  14 1.69
  68  0.674  0.980  0.832-  36 1.52  20 1.72
  69  0.995  0.657  0.169-  35 1.52  13 1.74
  70  0.636  0.983  0.488-  32 1.55   3 1.64
  71  0.350  0.345  0.521-  31 1.51  23 1.76
  72  0.020  0.688  0.841-  34 1.52  21 1.74
  73  0.683  0.016  0.179-  33 1.51  15 1.74
  74  0.114  0.234  0.145-  24 1.54  14 1.73
  75  0.450  0.922  0.802-  25 1.51  20 1.75
  76  0.113  0.554  0.797-  26 1.51  21 1.75
  77  0.213  0.412  0.525-  31 1.51  16 1.77
  78  0.552  0.785  0.538-  32 1.50  17 1.76
  79  0.445  0.216  0.464-  27 1.49  23 1.77
  80  0.886  0.759  0.851-  34 1.52  12 1.74
  81  0.761  0.869  0.139-  28 1.51  15 1.73
  82  0.240  0.129  0.879-  37 1.51  10 1.72
  83  0.925  0.459  0.215-  35 1.51  18 1.73
  84  0.787  0.588  0.474-  29 1.53  22 1.75
  85  0.548  0.084  0.195-  33 1.51  19 1.75
  86  0.217  0.799  0.524-   4 1.57   6 1.67
  87  0.442  0.537  0.811-   2 1.57   8 1.65
  88  0.555  0.467  0.190-   5 1.66   7 1.70   1 2.06
  89  0.870  0.119  0.863-  36 1.53  11 1.72
  90  0.126  0.889  0.136-  30 1.51  13 1.73
  91  0.774  0.202  0.480-   3 1.57   9 1.67
  92  0.010  0.248  0.008-  24 1.52  11 1.71
  93  0.346  0.930  0.665-  25 1.57   4 1.62
  94  0.097  0.413  0.678-  26 1.50  16 1.77
  95  0.582  0.646  0.677-   8 1.60  17 1.69
  96  0.414  0.069  0.344-  27 1.51  19 1.77
  97  0.772  0.754  0.009-  28 1.50  12 1.74
  98  0.261  0.981  0.006-  30 1.54  10 1.74
  99  0.912  0.293  0.345-   9 1.60  18 1.69
 100  0.657  0.585  0.347-  29 1.53   1 1.82
 101  0.073  0.678  0.651-   6 1.61  21 1.70
 102  0.319  0.418  0.666-  31 1.57   2 1.62
 103  0.426  0.362  0.334-   7 1.59  23 1.70
 104  0.743  0.002  0.992-  36 1.53  15 1.74
 105  0.986  0.748  0.992-  34 1.52  13 1.73
 106  0.658  0.081  0.330-  33 1.57   3 1.62
 107  0.581  0.935  0.653-  32 1.50  20 1.79
 108  0.248  0.277  0.985-  37 1.52  14 1.77
 109  0.868  0.579  0.307-  35 1.58  22 1.84   1 2.11
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.7869138290
 B/A-ratio  =     0.9959291328
 C/A-ratio  =     1.0544942687
 COS(alpha) =     0.0008264016
 COS(beta)  =     0.0128440897
 COS(gamma) =     0.5081461211
  
  Lattice vectors:
  
 A1 = ( -13.7865235698,  -0.0520345186,   0.0897395916)
 A2 = (  -6.9326558348, -11.8521213644,   0.0085127257)
 A3 = (  -0.0922960615,   0.0505096201,  14.5378408978)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The overall configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2370.1087

  direct lattice vectors                    reciprocal lattice vectors
    13.786523570  0.052034519 -0.089739592     0.072377981  0.042037288  0.000313452
    -6.853867735 11.800086846  0.081226866    -0.000321083  0.084560680 -0.000295832
    -0.092296061  0.050509620 14.537840898     0.000448571 -0.000212975  0.068789593

  length of vectors
    13.786913829 13.646396971 14.538221616     0.083700681  0.084561807  0.068791385

  position of ions in fractional coordinates (direct lattice)
     0.709803981  0.538433824  0.253315144
     0.326493706  0.437837806  0.775440341
     0.662644473  0.102828143  0.439897718
     0.333529822  0.898306331  0.556610948
     0.551885854  0.561079069  0.118696556
     0.110029950  0.670840936  0.548158427
     0.447973431  0.343073821  0.230006231
     0.549782811  0.658358649  0.779253350
     0.883368398  0.322794783  0.444122026
     0.226007124  0.997001568  0.894465288
     0.000303165  0.228379188  0.891476992
     0.775991570  0.774171239  0.890581151
     0.998841424  0.770268637  0.109453354
     0.229252053  0.231966313  0.101473496
     0.773733588  0.998242235  0.108002187
     0.108694411  0.443679659  0.558658994
     0.554058726  0.659209456  0.565144081
     0.894208185  0.321127995  0.234536441
     0.443911303  0.113339130  0.228245275
     0.554303119  0.891180208  0.770353834
     0.107473793  0.674359858  0.763543170
     0.885779834  0.556859658  0.429960303
     0.451730041  0.348086184  0.446877856
     0.003167550  0.222609405  0.111034726
     0.338131530  0.903480030  0.770404642
     0.111197594  0.444569062  0.777626945
     0.443463054  0.109248364  0.442280515
     0.779256396  0.773157031  0.110984411
     0.672143625  0.572207827  0.450179449
     0.226518608  0.996849634  0.102564209
     0.325767266  0.432976927  0.558616929
     0.552291596  0.892969655  0.555912172
     0.661673328  0.103000791  0.223834875
     0.995613518  0.771538754  0.888944991
     0.895912538  0.552181200  0.209004383
     0.773787257  0.002571464  0.891192735
     0.221998227  0.228788162  0.888589397
     0.910224174  0.101991038  0.130808891
     0.245612608  0.784371803  0.787537739
     0.227203852  0.460034343  0.810514444
     0.157995986  0.585339740  0.542776116
     0.418104935  0.551958743  0.535080877
     0.559178301  0.122983773  0.468342722
     0.810790084  0.915806772  0.875563863
     0.889081976  0.788394771  0.150660265
     0.089711725  0.893499406  0.870440841
     0.753519773  0.223514920  0.202698753
     0.582007108  0.454272820  0.484651874
     0.491505672  0.254505561  0.221242705
     0.510970060  0.751861008  0.783014794
     0.435083138  0.875507885  0.527813041
     0.844174625  0.415479408  0.437428772
     0.104082139  0.197628015  0.857842246
     0.196529157  0.090971426  0.098456714
     0.786770435  0.518012066  0.155739374
     0.983197708  0.307500205  0.159624483
     0.316411173  0.990566829  0.815793082
     0.021741445  0.350588232  0.836119264
     0.981288515  0.351139886  0.515546209
     0.657715466  0.663100384  0.497743816
     0.357021334  0.015679996  0.505951527
     0.648080570  0.681229599  0.849681996
     0.680718076  0.662973825  0.155558191
     0.322933667  0.025915742  0.168395982
     0.015789641  0.647501200  0.472638255
     0.306788424  0.319771137  0.821948887
     0.346118899  0.317794697  0.162727965
     0.673540575  0.980170243  0.831775047
     0.995055162  0.656841644  0.169127581
     0.636252404  0.983051483  0.488321877
     0.350318432  0.344678287  0.520961083
     0.020221751  0.687974410  0.841420406
     0.682531685  0.015916014  0.178908485
     0.114397695  0.234152269  0.144890968
     0.450311353  0.921628140  0.802276091
     0.112749555  0.553665164  0.797085844
     0.213005490  0.412468312  0.524645625
     0.552199743  0.784733507  0.538399815
     0.444851507  0.216387931  0.464075764
     0.886441617  0.759161715  0.851048094
     0.761132402  0.869351074  0.138532008
     0.240012608  0.128835578  0.878947562
     0.925142555  0.459323548  0.215219748
     0.787031866  0.587965952  0.474358058
     0.548080507  0.083570265  0.195028977
     0.217230753  0.798948320  0.524444700
     0.442104474  0.536548404  0.810577454
     0.555053782  0.466996762  0.190047681
     0.869505461  0.119023316  0.863438722
     0.125778306  0.888955093  0.135587114
     0.773832647  0.202431720  0.479919539
     0.009886100  0.247789004  0.008184814
     0.345782393  0.929719947  0.664679492
     0.096615157  0.412663700  0.678043240
     0.581551146  0.646300398  0.676502925
     0.414455451  0.069244426  0.344470511
     0.772168585  0.753938633  0.009436285
     0.261207997  0.980545048  0.006455634
     0.911969378  0.293403591  0.345106853
     0.657219261  0.585499009  0.347382527
     0.073066415  0.677503005  0.651464461
     0.319471722  0.417509791  0.665712216
     0.426496972  0.361978927  0.333928560
     0.742953310  0.001794972  0.992088426
     0.986439310  0.747723946  0.992032545
     0.658422664  0.080756346  0.330324831
     0.580814621  0.935483493  0.652685319
     0.247577936  0.276679319  0.985042574
     0.868045734  0.579109065  0.307123310

  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)
     0.072377981  0.042037288  0.000313452     1.000000000 -0.000000000  0.000000000
    -0.000321083  0.084560680 -0.000295832    -0.000000000  1.000000000  0.000000000
     0.000448571 -0.000212975  0.068789593     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083700681  0.084561807  0.068791385

  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 =   2786   max aug-charges    IRDMAX=  10078
   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  10.13, 10.23, 10.29 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.26, 20.47, 20.58 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.  27.54 27.26 29.04*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.434E-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.               =      21.74       146.74
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.125910  2.127661 17.247732  1.267673
  Thomas-Fermi vector in A             =   2.262589
 
 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 :     2370.11
      direct lattice vectors                 reciprocal lattice vectors
    13.786523570  0.052034519 -0.089739592     0.072377981  0.042037288  0.000313452
    -6.853867735 11.800086846  0.081226866    -0.000321083  0.084560680 -0.000295832
    -0.092296061  0.050509620 14.537840898     0.000448571 -0.000212975  0.068789593

  length of vectors
    13.786913829 13.646396971 14.538221616     0.083700681  0.084561807  0.068791385


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2375.20
      direct lattice vectors                 reciprocal lattice vectors
    13.792932294  0.052782924 -0.092514919     0.072342366  0.042002551  0.000328314
    -6.856438260 11.808423715  0.082368539    -0.000325329  0.084498457 -0.000293659
    -0.095189438  0.050205009 14.551599837     0.000461774 -0.000211259  0.068724716

  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) 
   0.70980398  0.53843382  0.25331514
   0.32649371  0.43783781  0.77544034
   0.66264447  0.10282814  0.43989772
   0.33352982  0.89830633  0.55661095
   0.55188585  0.56107907  0.11869656
   0.11002995  0.67084094  0.54815843
   0.44797343  0.34307382  0.23000623
   0.54978281  0.65835865  0.77925335
   0.88336840  0.32279478  0.44412203
   0.22600712  0.99700157  0.89446529
   0.00030317  0.22837919  0.89147699
   0.77599157  0.77417124  0.89058115
   0.99884142  0.77026864  0.10945335
   0.22925205  0.23196631  0.10147350
   0.77373359  0.99824224  0.10800219
   0.10869441  0.44367966  0.55865899
   0.55405873  0.65920946  0.56514408
   0.89420819  0.32112800  0.23453644
   0.44391130  0.11333913  0.22824528
   0.55430312  0.89118021  0.77035383
   0.10747379  0.67435986  0.76354317
   0.88577983  0.55685966  0.42996030
   0.45173004  0.34808618  0.44687786
   0.00316755  0.22260941  0.11103473
   0.33813153  0.90348003  0.77040464
   0.11119759  0.44456906  0.77762695
   0.44346305  0.10924836  0.44228051
   0.77925640  0.77315703  0.11098441
   0.67214362  0.57220783  0.45017945
   0.22651861  0.99684963  0.10256421
   0.32576727  0.43297693  0.55861693
   0.55229160  0.89296965  0.55591217
   0.66167333  0.10300079  0.22383488
   0.99561352  0.77153875  0.88894499
   0.89591254  0.55218120  0.20900438
   0.77378726  0.00257146  0.89119274
   0.22199823  0.22878816  0.88858940
   0.91022417  0.10199104  0.13080889
   0.24561261  0.78437180  0.78753774
   0.22720385  0.46003434  0.81051444
   0.15799599  0.58533974  0.54277612
   0.41810494  0.55195874  0.53508088
   0.55917830  0.12298377  0.46834272
   0.81079008  0.91580677  0.87556386
   0.88908198  0.78839477  0.15066026
   0.08971172  0.89349941  0.87044084
   0.75351977  0.22351492  0.20269875
   0.58200711  0.45427282  0.48465187
   0.49150567  0.25450556  0.22124270
   0.51097006  0.75186101  0.78301479
   0.43508314  0.87550788  0.52781304
   0.84417463  0.41547941  0.43742877
   0.10408214  0.19762801  0.85784225
   0.19652916  0.09097143  0.09845671
   0.78677044  0.51801207  0.15573937
   0.98319771  0.30750021  0.15962448
   0.31641117  0.99056683  0.81579308
   0.02174145  0.35058823  0.83611926
   0.98128852  0.35113989  0.51554621
   0.65771547  0.66310038  0.49774382
   0.35702133  0.01568000  0.50595153
   0.64808057  0.68122960  0.84968200
   0.68071808  0.66297383  0.15555819
   0.32293367  0.02591574  0.16839598
   0.01578964  0.64750120  0.47263826
   0.30678842  0.31977114  0.82194889
   0.34611890  0.31779470  0.16272796
   0.67354058  0.98017024  0.83177505
   0.99505516  0.65684164  0.16912758
   0.63625240  0.98305148  0.48832188
   0.35031843  0.34467829  0.52096108
   0.02022175  0.68797441  0.84142041
   0.68253168  0.01591601  0.17890848
   0.11439770  0.23415227  0.14489097
   0.45031135  0.92162814  0.80227609
   0.11274956  0.55366516  0.79708584
   0.21300549  0.41246831  0.52464562
   0.55219974  0.78473351  0.53839982
   0.44485151  0.21638793  0.46407576
   0.88644162  0.75916172  0.85104809
   0.76113240  0.86935107  0.13853201
   0.24001261  0.12883558  0.87894756
   0.92514256  0.45932355  0.21521975
   0.78703187  0.58796595  0.47435806
   0.54808051  0.08357027  0.19502898
   0.21723075  0.79894832  0.52444470
   0.44210447  0.53654840  0.81057745
   0.55505378  0.46699676  0.19004768
   0.86950546  0.11902332  0.86343872
   0.12577831  0.88895509  0.13558711
   0.77383265  0.20243172  0.47991954
   0.00988610  0.24778900  0.00818481
   0.34578239  0.92971995  0.66467949
   0.09661516  0.41266370  0.67804324
   0.58155115  0.64630040  0.67650293
   0.41445545  0.06924443  0.34447051
   0.77216858  0.75393863  0.00943629
   0.26120800  0.98054505  0.00645563
   0.91196938  0.29340359  0.34510685
   0.65721926  0.58549901  0.34738253
   0.07306642  0.67750301  0.65146446
   0.31947172  0.41750979  0.66571222
   0.42649697  0.36197893  0.33392856
   0.74295331  0.00179497  0.99208843
   0.98643931  0.74772395  0.99203254
   0.65842266  0.08075635  0.33032483
   0.58081462  0.93548349  0.65268532
   0.24757794  0.27667932  0.98504257
   0.86804573  0.57910907  0.30712331
 
 position of ions in cartesian coordinates  (Angst):
   6.07199511  6.40329505  3.66269303
   1.42876068  5.22268027 11.27949309
   8.39019232  1.27008047  6.34404999
  -1.61002902 10.64556199  8.13495718
   3.75207039  6.65549417  1.72164032
  -3.13151741  7.94939394  8.01365626
   3.80338501  4.08322849  3.33145985
   2.99536856  7.83665671 11.33280035
   9.92519577  3.87740455  6.40352184
  -3.80001996 11.82164436 13.06429557
  -1.64338097  2.73993819 12.97867399
   5.30996166  9.22064912 12.94037342
   8.48112936  9.14673949  1.56414633
   1.56135680  2.75427704  1.47347445
   3.81530793 11.82506107  1.58176816
  -1.59396567  5.26933203  8.14798009
   3.06824869  7.83610423  8.21979924
  10.10540663  3.84771427  3.35549181
   5.32211610  1.37203887  3.28756326
   1.46278111 10.58375703 11.22192632
  -3.21075532  8.00166351 11.14540060
   8.35549848  6.63880059  6.21643692
   3.80080513  4.15352439  6.48437505
  -1.49231398  2.63258346  1.63200279
  -1.60177963 10.71765018 11.24306318
  -1.58576121  5.29101730 11.33114893
   5.32421925  1.33455499  6.39888146
   5.43387721  9.16947413  1.60634468
   5.30313737  6.80981512  6.53079795
  -3.71883769 11.77987952  1.55170543
   1.47207336  5.15433201  8.12701918
   1.44257670 10.59393662  8.10473342
   8.39556206  1.26115395  3.20306394
   8.35597853  9.20093085 12.89666457
   8.54765213  6.57296122  3.00292559
  10.56795820  0.11562095 12.88678771
   1.41048668  2.75615406 12.91683299
  11.83772080  1.25747329  1.82828012
  -2.06252321  9.30821396 11.49076924
  -0.09547057  5.48120642 11.80010800
  -1.88372187  6.94269643  7.92415963
   1.93177547  6.56194372  7.78623397
   6.82298412  1.50397159  6.76850114
   4.82034703 10.89301292 12.73043627
   6.83989078  9.35699951  2.17452794
  -4.96745220 10.59200433 12.71885592
   8.83776812  2.68694275  2.89733709
   4.86559743  5.41522277  7.03046192
   5.01138725  3.03993787  3.19295642
   1.81907569  8.93816305 11.39856157
  -0.05104637 10.38036805  7.70533260
   8.75021951  4.96871367  6.31726210
   0.00123913  2.38077289 12.47788650
   2.07686057  1.08867004  1.42110092
   7.28206883  6.16139293  2.23558628
  11.43257993  3.68775192  2.25734085
  -2.50229843 11.74644431 11.91193606
  -2.18031694  4.18033496 12.18189495
  11.07430802  4.22058207  7.43539033
   4.47686766  7.88400687  7.23095886
   4.76791708  0.22915817  7.32467749
   4.18729818  8.11520811 12.34971733
   4.82644348  7.86642674  2.25424416
   4.25896726  0.33111732  2.42123912
  -4.26382597  7.66526478  6.92231729
   1.96201412  3.83080710 11.94780508
   2.57863439  3.77623448  2.36046616
   2.49105625 11.64315399 12.11138620
   9.20083588  7.81110823  2.42280721
   1.98893373 11.65786491  7.12189891
   2.41921127  4.11177591  7.57020904
  -4.51415775  8.16170984 12.28650331
   9.28414036  0.23236215  2.54098578
  -0.04107503  2.77628813  2.11515529
  -0.18253621 10.93924648 11.69781238
  -2.31389128  6.57942439 11.62276156
   0.06117923  4.90474519  7.64160310
   2.18476292  9.31585135  7.84135812
   4.60702917  2.59998430  6.72431534
   6.93920587  9.04728585 12.35451721
   4.52216656 10.30502053  2.01626725
   2.34479406  1.57715526 12.76692608
   9.58649286  5.47906777  3.08311795
   6.77681113  7.00296176  6.87327269
   6.96534488  1.02450633  2.79290387
  -2.52943340  9.46545256  7.66969548
   2.34283885  6.39526442 11.78795393
   4.43398736  5.54908354  2.75100534
  11.09199548  1.49334172 12.48417359
  -4.37124921 10.50314057  2.03206363
   9.23672710  2.45321844  6.92399338
  -1.56277354  2.92485960  0.13822948
  -1.66638774 11.02234145  9.70749256
  -1.55893600  4.90874253  9.88213392
   3.52547258  7.69083147  9.83520069
   5.20751444  0.85605530  4.97628893
   5.47725380  8.93719738  0.12912919
  -3.11997169 11.58443462  0.15005689
  10.53008591  3.52707296  4.95910101
   5.01577403  6.96068340  5.03877158
  -3.69631174  8.03130150  9.51936118
   1.48140492  4.97690022  9.68326204
   3.36813458  4.31044195  4.84572903
  10.13887497  0.10995005 14.35629717
   8.38320707  8.92464358 14.39422391
   8.49337858  1.00387719  4.74968284
   1.53549405 11.10197576  9.51249965
   1.42600005  3.32747671 14.32064848
   7.96984977  6.89421829  4.43405096
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   79093

 maximum and minimum number of plane-waves per node :      1981     1970

 maximum number of plane-waves:     79093
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   29
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -29


 real space projection operators:
  total allocation   :      45425.59 KBytes
  max/ min on nodes  :       1646.77        981.62


 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    56496. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7097. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10281. kBytes
 
     INWAV:  cpu time      3.0378: real time      3.0519
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 59
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 178475 points

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


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


 Maximum index for non-local projection operator          408
 Maximum index for augmentation-charges          499 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0034: real time      0.0035


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




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


    POTLOK:  cpu time      0.5205: real time      0.5224
    SETDIJ:  cpu time      1.8047: real time      1.8091
    TRIAL :  cpu time      3.3463: real time      3.3588
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.6811: real time      5.7001

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.1006961E+04  (-0.3149434E-03)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1467729 magnetization       0.6356486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.79454878
  Ewald energy   TEWEN  =     -3159.49469452
  -Hartree energ DENC   =    -66299.66101088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.64815851
  PAW double counting   =     84555.59051670   -91991.76986581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.34572908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.96123469 eV

  energy without entropy =    -1006.96123469  energy(sigma->0) =    -1006.96123469


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




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


    TRIAL :  cpu time      2.7361: real time      2.7429
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7390: real time      2.7458

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.1256254E-03  (-0.1256245E-03)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1467729 magnetization       0.6356486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.79454878
  Ewald energy   TEWEN  =     -3159.49469452
  -Hartree energ DENC   =    -66299.66101088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.64815851
  PAW double counting   =     84555.59051670   -91991.76986581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.34585470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.96136032 eV

  energy without entropy =    -1006.96136032  energy(sigma->0) =    -1006.96136032


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




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


    TRIAL :  cpu time      2.9014: real time      2.9086
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9027: real time      2.9100

 eigenvalue-minimisations  :  2710
 total energy-change (2. order) :-0.1410127E-04  (-0.1410315E-04)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1467729 magnetization       0.6356486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.79454878
  Ewald energy   TEWEN  =     -3159.49469452
  -Hartree energ DENC   =    -66299.66101088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.64815851
  PAW double counting   =     84555.59051670   -91991.76986581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.34586881
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.96137442 eV

  energy without entropy =    -1006.96137442  energy(sigma->0) =    -1006.96137442


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




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


    TRIAL :  cpu time      1.9361: real time      1.9409
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9374: real time      1.9423

 eigenvalue-minimisations  :  1470
 total energy-change (2. order) :-0.2463654E-05  (-0.2462300E-05)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1467729 magnetization       0.6356486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.79454878
  Ewald energy   TEWEN  =     -3159.49469452
  -Hartree energ DENC   =    -66299.66101088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.64815851
  PAW double counting   =     84555.59051670   -91991.76986581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.34587127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.96137688 eV

  energy without entropy =    -1006.96137688  energy(sigma->0) =    -1006.96137688


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




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


    TRIAL :  cpu time      1.7442: real time      1.7485
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      1.8968: real time      1.9017

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.7523922E-06  (-0.7535087E-06)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1803367 magnetization       0.6362688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.79454878
  Ewald energy   TEWEN  =     -3159.49469452
  -Hartree energ DENC   =    -66299.66101088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.64815851
  PAW double counting   =     84555.59051670   -91991.76986581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.34587202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.96137763 eV

  energy without entropy =    -1006.96137763  energy(sigma->0) =    -1006.96137763


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




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


    POTLOK:  cpu time      0.4447: real time      0.4458
    SETDIJ:  cpu time      1.7558: real time      1.7599
    TRIAL :  cpu time      2.0664: real time      2.0727
    CORREC:  cpu time     13.1612: real time     13.1945
    CHARGE:  cpu time      0.1648: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time     17.5942: real time     17.6396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2360685E-03  (-0.5888755E-04)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1803626 magnetization       0.6362729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.79454878
  Ewald energy   TEWEN  =     -3159.49469452
  -Hartree energ DENC   =    -66299.18653570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.67016263
  PAW double counting   =     84548.66630267   -91986.18358233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.50465683
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.96161370 eV

  energy without entropy =    -1006.96161370  energy(sigma->0) =    -1006.96161370


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




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


    POTLOK:  cpu time      0.4719: real time      0.4731
    SETDIJ:  cpu time      1.8919: real time      1.8964
    TRIAL :  cpu time      2.0244: real time      2.0298
    CORREC:  cpu time     13.1405: real time     13.1746
    CHARGE:  cpu time      0.1744: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time     17.7046: real time     17.7505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6066082E-05  (-0.5255990E-04)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1803999 magnetization       0.6362794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.79454878
  Ewald energy   TEWEN  =     -3159.49469452
  -Hartree energ DENC   =    -66299.20177343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.67070286
  PAW double counting   =     84548.68316431   -91986.20628885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.48412053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.96161977 eV

  energy without entropy =    -1006.96161977  energy(sigma->0) =    -1006.96161977


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




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


    POTLOK:  cpu time      0.4433: real time      0.4444
    SETDIJ:  cpu time      1.8646: real time      1.8691
    TRIAL :  cpu time      1.9290: real time      1.9340
    CORREC:  cpu time     12.8819: real time     12.9141
    CHARGE:  cpu time      0.1579: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time     17.2779: real time     17.3212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9040028E-05  (-0.4151324E-04)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1804470 magnetization       0.6362894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.79454878
  Ewald energy   TEWEN  =     -3159.49469452
  -Hartree energ DENC   =    -66299.22596633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.67155449
  PAW double counting   =     84548.71017267   -91986.24237902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.45170648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.96162881 eV

  energy without entropy =    -1006.96162881  energy(sigma->0) =    -1006.96162881


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




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


    POTLOK:  cpu time      0.5167: real time      0.5180
    SETDIJ:  cpu time      1.8783: real time      1.8828
    TRIAL :  cpu time      1.9077: real time      1.9127
    CORREC:  cpu time     12.9944: real time     13.0295
    CHARGE:  cpu time      0.1545: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time     17.4529: real time     17.4993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1250896E-04  (-0.2788478E-04)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1804868 magnetization       0.6363041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.79454878
  Ewald energy   TEWEN  =     -3159.49469452
  -Hartree energ DENC   =    -66299.26315990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.67284906
  PAW double counting   =     84548.75228403   -91986.29792023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.40239014
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.96164132 eV

  energy without entropy =    -1006.96164132  energy(sigma->0) =    -1006.96164132


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




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


    POTLOK:  cpu time      0.4549: real time      0.4561
    SETDIJ:  cpu time      1.8679: real time      1.8723
    TRIAL :  cpu time      1.8939: real time      1.8988
    CORREC:  cpu time      3.2325: real time      3.2406
    CHARGE:  cpu time      0.1966: real time      0.1971
    --------------------------------------------
      LOOP:  cpu time      7.6469: real time      7.6663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1522177E-04  (-0.6557067E-05)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1804693 magnetization       0.6363170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.79454878
  Ewald energy   TEWEN  =     -3159.49469452
  -Hartree energ DENC   =    -66299.31715122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.67469089
  PAW double counting   =     84548.81493713   -91986.37863129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.33219791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.96165654 eV

  energy without entropy =    -1006.96165654  energy(sigma->0) =    -1006.96165654


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




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


    POTLOK:  cpu time      0.4706: real time      0.4718
    SETDIJ:  cpu time      1.8641: real time      1.8685
    TRIAL :  cpu time      1.9331: real time      1.9386
    CORREC:  cpu time      3.3342: real time      3.3426
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.7557: real time      7.7759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053403E-04  (-0.3011248E-05)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1804211 magnetization       0.6363238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.79454878
  Ewald energy   TEWEN  =     -3159.49469452
  -Hartree energ DENC   =    -66299.36395871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.67622239
  PAW double counting   =     84548.87195320   -91986.44872014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.27385968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.96166707 eV

  energy without entropy =    -1006.96166707  energy(sigma->0) =    -1006.96166707


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




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


    POTLOK:  cpu time      0.4531: real time      0.4542
    SETDIJ:  cpu time      1.9168: real time      1.9214
    TRIAL :  cpu time      2.0234: real time      2.0289
    CORREC:  cpu time      3.2287: real time      3.2368
    EDDIAG:  cpu time      0.5571: real time      0.5588
    CHARGE:  cpu time      0.1862: real time      0.1866
    --------------------------------------------
      LOOP:  cpu time      8.3661: real time      8.3878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4701462E-05  (-0.1898741E-05)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1803680 magnetization       0.6363283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.79454878
  Ewald energy   TEWEN  =     -3159.49469452
  -Hartree energ DENC   =    -66299.38891161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.67698763
  PAW double counting   =     84548.90441838   -91986.48623014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.24463190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.96167177 eV

  energy without entropy =    -1006.96167177  energy(sigma->0) =    -1006.96167177


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


  average scaling for gradient   0.6272


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0500       2 -53.7952       3 -54.1863       4 -54.1645       5 -53.1523
       6 -51.7491       7 -52.3022       8 -51.8370       9 -51.5869      10-105.9338
      11-105.8233      12-105.3637      13-106.0091      14-105.4311      15-106.1663
      16-104.6384      17-105.2497      18-105.2306      19-105.7998      20-105.6507
      21-105.4362      22-104.8047      23-105.5106      24 -84.8603      25 -85.4773
      26 -85.1386      27 -86.0130      28 -85.5323      29 -84.1812      30 -85.0573
      31 -85.1151      32 -85.9953      33 -85.6009      34 -84.9098      35 -84.7327
      36 -85.0139      37 -85.4113      38-125.3756      39-125.5361      40-126.1893
      41-123.4572      42-125.2345      43-126.8066      44-125.2079      45-125.6339
      46-125.2510      47-125.4815      48-124.7452      49-124.2600      50-123.9389
      51-126.7996      52-123.5059      53-125.5587      54-125.2674      55-124.5503
      56-125.0716      57-125.5361      58-125.3115      59-123.3859      60-124.6392
      61-126.6992      62-123.7937      63-126.3273      64-125.4160      65-123.4808
      66-126.2830      67-124.1540      68-125.2561      69-125.2572      70-126.7207
      71-125.2034      72-125.0782      73-125.7453      74-124.9404      75-125.5073
      76-125.2670      77-124.9102      78-125.7174      79-125.8848      80-125.0369
      81-125.7820      82-125.5972      83-125.1627      84-124.4859      85-125.6319
      86-125.0761      87-124.9611      88-125.9085      89-125.2111      90-125.3630
      91-124.9974      92-125.2677      93-126.5787      94-125.0788      95-123.6837
      96-125.9288      97-125.6487      98-125.3131      99-123.5115     100-124.3360
     101-123.6726     102-126.2580     103-124.0300     104-125.4493     105-125.3496
     106-126.6504     107-125.9415     108-125.4439     109-125.4988
 
 
 
 E-fermi :  -1.5315     XC(G=0):  -6.4980     alpha+bet : -5.9335

 Fermi energy:        -1.5314817441

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1344      1.00000
      2    -140.1112      1.00000
      3    -139.7436      1.00000
      4    -139.0809      1.00000
      5    -138.2368      1.00000
      6    -137.7690      1.00000
      7    -137.6875      1.00000
      8    -137.5190      1.00000
      9    -118.1184      1.00000
     10    -106.9904      1.00000
     11    -106.8331      1.00000
     12    -106.7570      1.00000
     13    -106.6462      1.00000
     14    -106.6210      1.00000
     15    -106.4761      1.00000
     16    -106.3361      1.00000
     17    -106.2597      1.00000
     18    -106.2537      1.00000
     19    -106.1832      1.00000
     20    -106.0744      1.00000
     21    -106.0527      1.00000
     22    -105.6297      1.00000
     23    -105.4616      1.00000
     24     -94.3857      1.00000
     25     -94.3677      1.00000
     26     -94.3598      1.00000
     27     -94.3452      1.00000
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    387       1.8995      0.00000
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    519       9.4241      0.00000
    520       9.5017      0.00000
 Fermi energy:        -1.5314817441

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1344      1.00000
      2    -140.1112      1.00000
      3    -139.7436      1.00000
      4    -139.0802      1.00000
      5    -138.2368      1.00000
      6    -137.7690      1.00000
      7    -137.6875      1.00000
      8    -137.5190      1.00000
      9    -116.8502      1.00000
     10    -106.9904      1.00000
     11    -106.8331      1.00000
     12    -106.7570      1.00000
     13    -106.6462      1.00000
     14    -106.6211      1.00000
     15    -106.4761      1.00000
     16    -106.3361      1.00000
     17    -106.2597      1.00000
     18    -106.2536      1.00000
     19    -106.1832      1.00000
     20    -106.0743      1.00000
     21    -106.0527      1.00000
     22    -105.6295      1.00000
     23    -105.4616      1.00000
     24     -94.3857      1.00000
     25     -94.3677      1.00000
     26     -94.3598      1.00000
     27     -94.3452      1.00000
     28     -94.3018      1.00000
     29     -94.2812      1.00000
     30     -93.9806      1.00000
     31     -93.9752      1.00000
     32     -93.9231      1.00000
     33     -93.3847      1.00000
     34     -93.2901      1.00000
     35     -93.1855      1.00000
     36     -92.4968      1.00000
     37     -92.4362      1.00000
     38     -92.4171      1.00000
     39     -92.0136      1.00000
     40     -91.9731      1.00000
     41     -91.9621      1.00000
     42     -91.9456      1.00000
     43     -91.8860      1.00000
     44     -91.8749      1.00000
     45     -91.7751      1.00000
     46     -91.7147      1.00000
     47     -91.7079      1.00000
     48     -72.7934      1.00000
     49     -72.7349      1.00000
     50     -72.6921      1.00000
     51     -66.7299      1.00000
     52     -66.7189      1.00000
     53     -66.7078      1.00000
     54     -66.5740      1.00000
     55     -66.5660      1.00000
     56     -66.5459      1.00000
     57     -66.4974      1.00000
     58     -66.4844      1.00000
     59     -66.4753      1.00000
     60     -66.3890      1.00000
     61     -66.3775      1.00000
     62     -66.3754      1.00000
     63     -66.3580      1.00000
     64     -66.3528      1.00000
     65     -66.3217      1.00000
     66     -66.2339      1.00000
     67     -66.2041      1.00000
     68     -66.1722      1.00000
     69     -66.0950      1.00000
     70     -66.0631      1.00000
     71     -66.0330      1.00000
     72     -66.0185      1.00000
     73     -66.0082      1.00000
     74     -65.9961      1.00000
     75     -65.9843      1.00000
     76     -65.9539      1.00000
     77     -65.9514      1.00000
     78     -65.9493      1.00000
     79     -65.9149      1.00000
     80     -65.8704      1.00000
     81     -65.8338      1.00000
     82     -65.8050      1.00000
     83     -65.8013      1.00000
     84     -65.7934      1.00000
     85     -65.7702      1.00000
     86     -65.7449      1.00000
     87     -65.4061      1.00000
     88     -65.3443      1.00000
     89     -65.3199      1.00000
     90     -65.2307      1.00000
     91     -65.1889      1.00000
     92     -65.1477      1.00000
     93     -25.6284      1.00000
     94     -25.2978      1.00000
     95     -24.9524      1.00000
     96     -24.9356      1.00000
     97     -24.8927      1.00000
     98     -24.8744      1.00000
     99     -24.5856      1.00000
    100     -24.4281      1.00000
    101     -24.3664      1.00000
    102     -24.2933      1.00000
    103     -24.2018      1.00000
    104     -24.1659      1.00000
    105     -24.1134      1.00000
    106     -23.8770      1.00000
    107     -23.5451      1.00000
    108     -23.2907      1.00000
    109     -23.2571      1.00000
    110     -23.0847      1.00000
    111     -22.9646      1.00000
    112     -22.8890      1.00000
    113     -22.8741      1.00000
    114     -22.8218      1.00000
    115     -22.6460      1.00000
    116     -22.5372      1.00000
    117     -22.5032      1.00000
    118     -22.4796      1.00000
    119     -22.4133      1.00000
    120     -22.3325      1.00000
    121     -22.3198      1.00000
    122     -22.3153      1.00000
    123     -22.2945      1.00000
    124     -22.2324      1.00000
    125     -22.1976      1.00000
    126     -22.1794      1.00000
    127     -22.1096      1.00000
    128     -22.0230      1.00000
    129     -21.9883      1.00000
    130     -21.9446      1.00000
    131     -21.9355      1.00000
    132     -21.9170      1.00000
    133     -21.9066      1.00000
    134     -21.9019      1.00000
    135     -21.8702      1.00000
    136     -21.8614      1.00000
    137     -21.8408      1.00000
    138     -21.8298      1.00000
    139     -21.8244      1.00000
    140     -21.8132      1.00000
    141     -21.7920      1.00000
    142     -21.7753      1.00000
    143     -21.7563      1.00000
    144     -21.6952      1.00000
    145     -21.6750      1.00000
    146     -21.6336      1.00000
    147     -21.6270      1.00000
    148     -21.5484      1.00000
    149     -21.2501      1.00000
    150     -21.1885      1.00000
    151     -21.0612      1.00000
    152     -21.0160      1.00000
    153     -20.7965      1.00000
    154     -20.6931      1.00000
    155     -20.4827      1.00000
    156     -20.3694      1.00000
    157     -20.3494      1.00000
    158     -20.2360      1.00000
    159     -20.0230      1.00000
    160     -19.9088      1.00000
    161     -19.7528      1.00000
    162     -19.7056      1.00000
    163     -19.6300      1.00000
    164     -19.4920      1.00000
    165     -14.0401      1.00000
    166     -13.2377      1.00000
    167     -13.1783      1.00000
    168     -12.9467      1.00000
    169     -12.6660      1.00000
    170     -12.4489      1.00000
    171     -12.1099      1.00000
    172     -12.0484      1.00000
    173     -11.8295      1.00000
    174     -11.8169      1.00000
    175     -11.7501      1.00000
    176     -11.5048      1.00000
    177     -11.4231      1.00000
    178     -11.0770      1.00000
    179     -10.8688      1.00000
    180     -10.7433      1.00000
    181     -10.6871      1.00000
    182     -10.6289      1.00000
    183     -10.5051      1.00000
    184     -10.3854      1.00000
    185     -10.2632      1.00000
    186     -10.1476      1.00000
    187     -10.0449      1.00000
    188     -10.0185      1.00000
    189     -10.0056      1.00000
    190      -9.8775      1.00000
    191      -9.8030      1.00000
    192      -9.7822      1.00000
    193      -9.6378      1.00000
    194      -9.5783      1.00000
    195      -9.4922      1.00000
    196      -9.3768      1.00000
    197      -9.3369      1.00000
    198      -9.2692      1.00000
    199      -9.1876      1.00000
    200      -9.1787      1.00000
    201      -9.1268      1.00000
    202      -9.0739      1.00000
    203      -9.0317      1.00000
    204      -9.0039      1.00000
    205      -8.9576      1.00000
    206      -8.9210      1.00000
    207      -8.8824      1.00000
    208      -8.8470      1.00000
    209      -8.8364      1.00000
    210      -8.8179      1.00000
    211      -8.7334      1.00000
    212      -8.7113      1.00000
    213      -8.6356      1.00000
    214      -8.5324      1.00000
    215      -8.4806      1.00000
    216      -8.4469      1.00000
    217      -8.4079      1.00000
    218      -8.2973      1.00000
    219      -8.2728      1.00000
    220      -8.2266      1.00000
    221      -8.1446      1.00000
    222      -8.0486      1.00000
    223      -8.0028      1.00000
    224      -7.9179      1.00000
    225      -7.6805      1.00000
    226      -7.5926      1.00000
    227      -7.5364      1.00000
    228      -7.5187      1.00000
    229      -7.3368      1.00000
    230      -7.2949      1.00000
    231      -7.2572      1.00000
    232      -7.2149      1.00000
    233      -7.1097      1.00000
    234      -7.0914      1.00000
    235      -7.0176      1.00000
    236      -6.9303      1.00000
    237      -6.9223      1.00000
    238      -6.8294      1.00000
    239      -6.7965      1.00000
    240      -6.7367      1.00000
    241      -6.6832      1.00000
    242      -6.6464      1.00000
    243      -6.6086      1.00000
    244      -6.5577      1.00000
    245      -6.5367      1.00000
    246      -6.5139      1.00000
    247      -6.5109      1.00000
    248      -6.4694      1.00000
    249      -6.4488      1.00000
    250      -6.4255      1.00000
    251      -6.3940      1.00000
    252      -6.3865      1.00000
    253      -6.3595      1.00000
    254      -6.3510      1.00000
    255      -6.3381      1.00000
    256      -6.3129      1.00000
    257      -6.2684      1.00000
    258      -6.2354      1.00000
    259      -6.2061      1.00000
    260      -6.2031      1.00000
    261      -6.1502      1.00000
    262      -6.0931      1.00000
    263      -6.0708      1.00000
    264      -6.0583      1.00000
    265      -6.0002      1.00000
    266      -5.9663      1.00000
    267      -5.9399      1.00000
    268      -5.9189      1.00000
    269      -5.8538      1.00000
    270      -5.8354      1.00000
    271      -5.8276      1.00000
    272      -5.7806      1.00000
    273      -5.7680      1.00000
    274      -5.7155      1.00000
    275      -5.7010      1.00000
    276      -5.6768      1.00000
    277      -5.6577      1.00000
    278      -5.5116      1.00000
    279      -5.4780      1.00000
    280      -5.4643      1.00000
    281      -5.4369      1.00000
    282      -5.4161      1.00000
    283      -5.3857      1.00000
    284      -5.3507      1.00000
    285      -5.3289      1.00000
    286      -5.3020      1.00000
    287      -5.2677      1.00000
    288      -5.2233      1.00000
    289      -5.2201      1.00000
    290      -5.1814      1.00000
    291      -5.1709      1.00000
    292      -5.1329      1.00000
    293      -5.1161      1.00000
    294      -5.0903      1.00000
    295      -5.0740      1.00000
    296      -5.0693      1.00000
    297      -5.0332      1.00000
    298      -5.0185      1.00000
    299      -5.0071      1.00000
    300      -4.9886      1.00000
    301      -4.9783      1.00000
    302      -4.9608      1.00000
    303      -4.9305      1.00000
    304      -4.9218      1.00000
    305      -4.8724      1.00000
    306      -4.8315      1.00000
    307      -4.8028      1.00000
    308      -4.7553      1.00000
    309      -4.6952      1.00000
    310      -4.6686      1.00000
    311      -4.6628      1.00000
    312      -4.6160      1.00000
    313      -4.5906      1.00000
    314      -4.5248      1.00000
    315      -4.5149      1.00000
    316      -4.5033      1.00000
    317      -4.4812      1.00000
    318      -4.4486      1.00000
    319      -4.4363      1.00000
    320      -4.4298      1.00000
    321      -4.4008      1.00000
    322      -4.3463      1.00000
    323      -4.3358      1.00000
    324      -4.3096      1.00000
    325      -4.2801      1.00000
    326      -4.2672      1.00000
    327      -4.2428      1.00000
    328      -4.2153      1.00000
    329      -4.2024      1.00000
    330      -4.1666      1.00000
    331      -4.1423      1.00000
    332      -4.1146      1.00000
    333      -4.0853      1.00000
    334      -4.0712      1.00000
    335      -4.0423      1.00000
    336      -4.0284      1.00000
    337      -3.9985      1.00000
    338      -3.9869      1.00000
    339      -3.9723      1.00000
    340      -3.9352      1.00000
    341      -3.9125      1.00000
    342      -3.8883      1.00000
    343      -3.8870      1.00000
    344      -3.8265      1.00000
    345      -3.8065      1.00000
    346      -3.7927      1.00000
    347      -3.7597      1.00000
    348      -3.7377      1.00000
    349      -3.6865      1.00000
    350      -3.6579      1.00000
    351      -3.6205      1.00000
    352      -3.6118      1.00000
    353      -3.5868      1.00000
    354      -3.5456      1.00000
    355      -3.5415      1.00000
    356      -3.5156      1.00000
    357      -3.5014      1.00000
    358      -3.4742      1.00000
    359      -3.4423      1.00000
    360      -3.3795      1.00000
    361      -3.3519      1.00000
    362      -3.3429      1.00000
    363      -3.3085      1.00000
    364      -3.2916      1.00000
    365      -3.2727      1.00000
    366      -3.2238      1.00000
    367      -3.1938      1.00000
    368      -3.1219      1.00000
    369      -3.0117      1.00000
    370      -2.9583      1.00000
    371      -2.8905      1.00000
    372      -2.8362      1.00000
    373      -2.8100      1.00000
    374      -2.7949      1.00000
    375      -2.7216      1.00000
    376      -2.6653      1.00000
    377      -2.6256      1.00000
    378      -2.5093      1.00000
    379      -2.4909      1.00000
    380      -2.4771      1.00000
    381      -2.4073      1.00000
    382      -2.2992      1.00000
    383      -2.1812      1.00000
    384      -2.0793      1.00000
    385      -2.0617      1.00000
    386       0.0350      0.00000
    387       1.9167      0.00000
    388       3.3100      0.00000
    389       3.8365      0.00000
    390       4.1158      0.00000
    391       4.1995      0.00000
    392       4.6290      0.00000
    393       4.6842      0.00000
    394       4.8775      0.00000
    395       4.9113      0.00000
    396       4.9527      0.00000
    397       5.0221      0.00000
    398       5.1964      0.00000
    399       5.2983      0.00000
    400       5.4147      0.00000
    401       5.5200      0.00000
    402       5.5380      0.00000
    403       5.5791      0.00000
    404       5.6383      0.00000
    405       5.6415      0.00000
    406       5.6931      0.00000
    407       5.7771      0.00000
    408       5.8258      0.00000
    409       5.8617      0.00000
    410       6.0391      0.00000
    411       6.1164      0.00000
    412       6.2172      0.00000
    413       6.2823      0.00000
    414       6.3641      0.00000
    415       6.3771      0.00000
    416       6.3985      0.00000
    417       6.4365      0.00000
    418       6.4839      0.00000
    419       6.5035      0.00000
    420       6.5539      0.00000
    421       6.5701      0.00000
    422       6.6380      0.00000
    423       6.6920      0.00000
    424       6.7271      0.00000
    425       6.7436      0.00000
    426       6.8012      0.00000
    427       6.8219      0.00000
    428       6.8460      0.00000
    429       6.8723      0.00000
    430       6.9013      0.00000
    431       6.9287      0.00000
    432       6.9538      0.00000
    433       6.9910      0.00000
    434       7.0068      0.00000
    435       7.0265      0.00000
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    437       7.1085      0.00000
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    440       7.1915      0.00000
    441       7.2131      0.00000
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    443       7.2774      0.00000
    444       7.3052      0.00000
    445       7.3153      0.00000
    446       7.3458      0.00000
    447       7.3709      0.00000
    448       7.4028      0.00000
    449       7.4310      0.00000
    450       7.4489      0.00000
    451       7.5343      0.00000
    452       7.5557      0.00000
    453       7.5621      0.00000
    454       7.5964      0.00000
    455       7.6056      0.00000
    456       7.6504      0.00000
    457       7.6767      0.00000
    458       7.7095      0.00000
    459       7.7394      0.00000
    460       7.7405      0.00000
    461       7.7629      0.00000
    462       7.7966      0.00000
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    468       7.9643      0.00000
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    470       7.9965      0.00000
    471       8.0241      0.00000
    472       8.0398      0.00000
    473       8.0605      0.00000
    474       8.0913      0.00000
    475       8.1143      0.00000
    476       8.1620      0.00000
    477       8.1926      0.00000
    478       8.2117      0.00000
    479       8.2438      0.00000
    480       8.2789      0.00000
    481       8.2907      0.00000
    482       8.3159      0.00000
    483       8.3341      0.00000
    484       8.3852      0.00000
    485       8.4245      0.00000
    486       8.4300      0.00000
    487       8.4785      0.00000
    488       8.4851      0.00000
    489       8.5592      0.00000
    490       8.5755      0.00000
    491       8.6179      0.00000
    492       8.6504      0.00000
    493       8.6603      0.00000
    494       8.6801      0.00000
    495       8.7081      0.00000
    496       8.7266      0.00000
    497       8.7678      0.00000
    498       8.8009      0.00000
    499       8.8390      0.00000
    500       8.8634      0.00000
    501       8.8928      0.00000
    502       8.9221      0.00000
    503       8.9291      0.00000
    504       8.9831      0.00000
    505       9.0260      0.00000
    506       9.0389      0.00000
    507       9.0604      0.00000
    508       9.0754      0.00000
    509       9.1422      0.00000
    510       9.1942      0.00000
    511       9.2167      0.00000
    512       9.2304      0.00000
    513       9.2534      0.00000
    514       9.2933      0.00000
    515       9.3359      0.00000
    516       9.3423      0.00000
    517       9.3718      0.00000
    518       9.4113      0.00000
    519       9.4277      0.00000
    520       9.5050      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
-79.636  16.904 -16.812   0.058   0.005  -0.017   0.051   0.005
 16.904   3.727  -6.519  -0.007  -0.002   0.001  -0.006  -0.002
-16.812  -6.519  15.652   0.016  -0.003   0.003   0.009  -0.004
  0.058  -0.007   0.016 -75.538  -0.293  -0.061 -65.828  -0.245
  0.005  -0.002  -0.003  -0.293 -76.342   0.238  -0.245 -66.501
 -0.017   0.001   0.003  -0.061   0.238 -76.266  -0.053   0.196
  0.051  -0.006   0.009 -65.828  -0.245  -0.053 -57.417  -0.206
  0.005  -0.002  -0.004  -0.245 -66.501   0.196  -0.206 -57.981
 -0.016   0.000   0.004  -0.053   0.196 -66.438  -0.046   0.161
  0.025  -0.011   0.004   7.045  -0.167  -0.022   3.724  -0.152
  0.007   0.003  -0.003  -0.167   6.594   0.156  -0.152   3.315
 -0.004   0.003  -0.003  -0.022   0.156   6.639  -0.019   0.144
 -0.066   0.009   0.006  -0.023   0.001   0.038  -0.022   0.001
 -0.312   0.073  -0.068   0.004   0.043   0.001   0.003   0.038
 -0.271   0.062  -0.071  -0.022   0.007   0.015  -0.019   0.007
  0.252  -0.070   0.095   0.001  -0.010   0.012   0.001  -0.010
 -0.388   0.088  -0.072  -0.043   0.004  -0.013  -0.037   0.004
  0.059  -0.001  -0.001   0.007  -0.005  -0.030   0.008  -0.003
  0.315  -0.042  -0.030  -0.006  -0.025  -0.005  -0.005  -0.023
  0.266  -0.040  -0.007   0.019  -0.002  -0.011   0.017  -0.003
 -0.267   0.049   0.034  -0.005   0.004  -0.011  -0.003   0.004
  0.393  -0.049  -0.051   0.028  -0.003   0.015   0.026  -0.002
 -0.049  -0.005  -0.010   0.009   0.006   0.020   0.011   0.005
 -0.295  -0.018  -0.057   0.007   0.009   0.006   0.008   0.004
 -0.243  -0.004  -0.054  -0.015  -0.004   0.004  -0.013  -0.003
  0.256   0.007   0.050   0.006   0.007   0.007   0.005   0.006
 -0.366  -0.027  -0.065  -0.015   0.000  -0.009  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.010  -0.006   0.007  -0.025  -0.003   0.005
  0.003  -0.000  -0.010  -0.002  -0.004   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.002   0.011   0.029  -0.033   0.009   0.027
  0.001   0.000  -0.002  -0.007  -0.034  -0.014  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.003   0.003   0.154   0.075   0.053   0.123   0.064
  0.002   0.002  -0.001  -0.041  -0.041   0.197  -0.029  -0.035
 -0.005  -0.004   0.002   0.086   0.095  -0.060   0.067   0.075
 -0.003  -0.004   0.000  -0.096   0.024  -0.081  -0.078   0.016
 -0.001   0.001  -0.005  -0.060  -0.259   0.207  -0.051  -0.213
 -0.004  -0.001  -0.000  -0.013   0.248   0.003  -0.006   0.205
 -0.009  -0.008  -0.004  -0.035   0.018   0.095  -0.030   0.015
 pseudopotential strength for first ion, spin component:           2
-79.546  16.659 -16.632   0.055   0.007  -0.030   0.048   0.007
 16.659   3.727  -6.583  -0.005  -0.003   0.006  -0.004  -0.003
-16.632  -6.583  15.541   0.014   0.002  -0.005   0.008   0.000
  0.055  -0.005   0.014 -75.186   0.038  -0.017 -65.528   0.038
  0.007  -0.003   0.002   0.038 -75.111  -0.053   0.038 -65.453
 -0.030   0.006  -0.005  -0.017  -0.053 -75.143  -0.012  -0.046
  0.048  -0.004   0.008 -65.528   0.038  -0.012 -57.162   0.037
  0.007  -0.003   0.000   0.038 -65.453  -0.046   0.037 -57.091
 -0.026   0.005  -0.005  -0.012  -0.046 -65.475  -0.008  -0.039
  0.021  -0.013   0.003   7.383  -0.039  -0.033   4.014  -0.045
  0.012   0.004  -0.007  -0.039   7.306  -0.018  -0.045   3.926
 -0.019   0.001  -0.004  -0.033  -0.018   7.256  -0.034  -0.015
 -0.015   0.016  -0.017  -0.029  -0.005   0.034  -0.027  -0.004
  0.057   0.014  -0.013   0.005   0.043  -0.005   0.004   0.038
  0.045  -0.002   0.003  -0.019   0.014   0.013  -0.016   0.012
 -0.068   0.016  -0.021  -0.005  -0.027   0.007  -0.004  -0.023
  0.042   0.026  -0.019  -0.041   0.001  -0.020  -0.036   0.001
  0.034  -0.009  -0.030   0.016   0.003  -0.025   0.015   0.003
  0.009  -0.017  -0.126  -0.009  -0.026   0.003  -0.007  -0.023
 -0.012  -0.009  -0.073   0.014  -0.011  -0.009   0.013  -0.010
  0.037   0.004   0.085   0.003   0.022  -0.007   0.003   0.018
  0.043  -0.024  -0.173   0.026   0.001   0.022   0.023   0.001
 -0.050  -0.016   0.016  -0.002  -0.003   0.015   0.001  -0.002
 -0.063  -0.028   0.065   0.011   0.011  -0.003   0.011   0.006
 -0.014  -0.005   0.042  -0.008   0.008   0.002  -0.006   0.007
 -0.018  -0.003  -0.036  -0.003  -0.014   0.003  -0.002  -0.012
 -0.108  -0.043   0.080  -0.010  -0.004  -0.016  -0.005  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.012   0.033
 -0.002   0.001   0.006   0.020  -0.033   0.071   0.021  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.020  -0.044  -0.075  -0.013  -0.039
  0.000   0.000  -0.002  -0.033  -0.093   0.085  -0.026  -0.068
  0.002   0.001  -0.002   0.034   0.090   0.037   0.030   0.066
  0.006  -0.000  -0.017  -0.012   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.018  -0.151  -0.053  -0.024  -0.135
  0.003  -0.001   0.003  -0.075   0.130  -0.217  -0.070   0.113
 -0.004  -0.002  -0.004   0.075  -0.003   0.109   0.066  -0.004
 -0.004  -0.002  -0.003   0.040   0.164   0.259   0.040   0.149
  0.000  -0.002   0.003   0.109   0.319  -0.298   0.099   0.282
 -0.003  -0.003   0.001  -0.153  -0.266  -0.125  -0.133  -0.244
 -0.009  -0.007  -0.004   0.016  -0.020   0.065   0.019  -0.019
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.898   0.002  -0.031  -0.082   0.010   0.034   0.088  -0.009  -0.000  -0.002  -0.000  -0.056  -0.126  -0.030   0.008
  0.005   0.002   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.031  -0.001   2.707   0.473  -0.040  -0.755  -0.504   0.046   0.023   0.013  -0.001  -0.069  -0.052  -0.011   0.029
 -0.000  -0.082   0.000   0.473   4.001  -0.691  -0.504  -2.138   0.744   0.013   0.059  -0.019  -0.007   0.058  -0.001   0.012
 -0.001   0.010   0.000  -0.040  -0.691   3.840   0.046   0.744  -1.962  -0.001  -0.019   0.052   0.011  -0.007   0.011  -0.004
 -0.001   0.034   0.000  -0.755  -0.504   0.046   0.807   0.536  -0.052  -0.021  -0.014   0.001   0.075   0.056   0.012  -0.031
  0.000   0.088   0.000  -0.504  -2.138   0.744   0.536   2.283  -0.800  -0.014  -0.059   0.020   0.008  -0.064   0.001  -0.013
  0.001  -0.009  -0.000   0.046   0.744  -1.962  -0.052  -0.800   2.092   0.001   0.020  -0.053  -0.012   0.007  -0.012   0.004
 -0.000  -0.000  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.002   0.000   0.013   0.059  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000  -0.000
 -0.000  -0.000   0.000  -0.001  -0.019   0.052   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.000   0.000   0.000
  0.000  -0.056  -0.000  -0.069  -0.007   0.011   0.075   0.008  -0.012  -0.003  -0.001   0.000   1.959   0.017   0.085  -0.182
 -0.001  -0.126   0.001  -0.052   0.058  -0.007   0.056  -0.064   0.007  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.057
 -0.001  -0.030   0.001  -0.011  -0.001   0.011   0.012   0.001  -0.012  -0.000   0.000   0.000   0.085  -0.029   1.932   0.215
  0.001   0.008  -0.002   0.029   0.012  -0.004  -0.031  -0.013   0.004   0.001  -0.000   0.000  -0.182   0.057   0.215   1.564
 -0.001  -0.179   0.001  -0.060   0.018   0.041   0.066  -0.019  -0.045  -0.002   0.001   0.001  -0.007  -0.016  -0.002  -0.008
 -0.000  -0.005  -0.000   0.028   0.027  -0.006  -0.030  -0.029   0.007   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000   0.001  -0.038   0.023  -0.000   0.042  -0.025   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.038   0.000  -0.012  -0.020   0.010   0.013   0.022  -0.011  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.023
  0.001  -0.073  -0.000   0.020   0.014   0.008  -0.022  -0.016  -0.008   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.027  -0.015  -0.004   0.030   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000   0.000  -0.005   0.003   0.000   0.005  -0.003   0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.002  -0.001  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.003  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001   0.000  -0.043  -0.033  -0.008   0.033   0.033   0.005  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.022   0.037  -0.065  -0.018  -0.039   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.002   0.002   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.008  -0.016  -0.009  -0.009   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.008  -0.000   0.023   0.110  -0.066  -0.022  -0.105   0.063   0.001   0.003  -0.002   0.000  -0.002   0.001   0.002
 -0.000  -0.003  -0.000  -0.008  -0.087   0.034   0.015   0.079  -0.033  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.004   0.007  -0.040   0.007  -0.009   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000   0.003  -0.003  -0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.006  -0.002  -0.007   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.047  -0.001  -0.018  -0.012  -0.002   0.019   0.013   0.002  -0.001  -0.000  -0.000   0.068  -0.010  -0.072   0.164
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
 -0.000  -0.018   0.000   0.007   0.003  -0.002  -0.002  -0.001   0.000   0.001   0.001  -0.000  -0.012   0.007   0.018  -0.034
 -0.000  -0.012   0.000   0.003   0.005  -0.001  -0.001   0.009  -0.006   0.001   0.002  -0.001  -0.016   0.000   0.017  -0.038
 -0.000  -0.002  -0.000  -0.002  -0.001  -0.002   0.000  -0.005   0.012  -0.000  -0.001   0.002  -0.009  -0.001   0.006  -0.016
  0.000   0.019  -0.000  -0.002  -0.001   0.000  -0.003  -0.002   0.002  -0.000  -0.000  -0.000   0.013  -0.008  -0.019   0.036
  0.000   0.013  -0.000  -0.001   0.009  -0.005  -0.002  -0.026   0.014  -0.000  -0.000  -0.000   0.018  -0.000  -0.018   0.042
  0.000   0.002  -0.000   0.000  -0.006   0.012   0.002   0.014  -0.024  -0.000  -0.000  -0.000   0.009   0.002  -0.006   0.017
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.068  -0.000  -0.012  -0.016  -0.009   0.013   0.018   0.009  -0.000  -0.001  -0.000   0.075  -0.017  -0.085   0.185
 -0.000  -0.010   0.000   0.007   0.000  -0.001  -0.008  -0.000   0.002   0.000   0.000  -0.000  -0.017   0.007   0.021  -0.045
 -0.000  -0.072   0.001   0.018   0.017   0.006  -0.019  -0.018  -0.006   0.001   0.001   0.000  -0.085   0.021   0.097  -0.212
  0.000   0.164  -0.001  -0.034  -0.038  -0.016   0.036   0.042   0.017  -0.001  -0.001  -0.001   0.185  -0.045  -0.212   0.465
  0.000   0.015   0.000   0.005  -0.004  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.010   0.000  -0.009   0.023
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.031
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.005   0.007   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001  -0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.001   0.002
  0.000  -0.000   0.000   0.005   0.001  -0.002   0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.004  -0.003  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.002   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.006  -0.005   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0088: real time      0.0088
    FORNL :  cpu time      0.3047: real time      0.3056
    STRESS:  cpu time      2.9624: real time      2.9701
    FORCOR:  cpu time      0.4203: real time      0.4216
    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   965.79455   965.79455   965.79455
  Ewald   -1063.42498   278.79725 -2375.20694  3040.49385 -2001.22588  2386.95884
  Hartree 21945.52509 23426.16330 20927.71741  2755.78314 -1866.20980  2250.36984
  E(xc)   -4578.68687 -4578.26180 -4577.58963     0.27255    -0.18681     0.52614
  Local  -36231.33912-39087.81850-33918.48230 -5796.45465  3875.48406 -4647.04573
  n-local   446.91895   445.69215   435.59173    -3.31343     8.65202    -0.01149
  augment  3756.28922  3768.42703  3760.24236    -0.01412    -3.89311     4.24241
  Kinetic 14758.12500 14782.73536 14784.97543     3.48847   -12.95010     3.71024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79816     1.52934     3.04260     0.25581    -0.32961    -1.24975
  in kB      -0.53955     1.03382     2.05678     0.17292    -0.22281    -0.84482
  external pressure =        0.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.11
      direct lattice vectors                 reciprocal lattice vectors
    13.786523570  0.052034519 -0.089739592     0.072377981  0.042037288  0.000313452
    -6.853867735 11.800086846  0.081226866    -0.000321083  0.084560680 -0.000295832
    -0.092296061  0.050509620 14.537840898     0.000448571 -0.000212975  0.068789593

  length of vectors
    13.786913829 13.646396971 14.538221616     0.083700681  0.084561807  0.068791385


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.398E+02 -.137E+03 0.407E+02   0.370E+02 0.138E+03 -.384E+02   0.283E+01 -.962E+00 -.238E+01
   -.171E+03 0.188E+03 -.131E+03   0.175E+03 -.181E+03 0.134E+03   -.357E+01 -.676E+01 -.277E+01
   -.249E+03 0.204E+03 -.163E+03   0.254E+03 -.196E+03 0.166E+03   -.496E+01 -.865E+01 -.340E+01
   0.250E+03 -.140E+03 0.134E+03   -.255E+03 0.133E+03 -.136E+03   0.524E+01 0.732E+01 0.117E+01
   0.868E+03 -.164E+03 0.623E+03   -.885E+03 0.162E+03 -.638E+03   0.178E+02 0.210E+01 0.150E+02
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 -----------------------------------------------------------------------------------------------
   0.169E+02 0.417E+01 0.318E+02   -.156E-11 0.114E-12 -.668E-12   -.168E+02 -.473E+01 -.318E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07200      6.40330      3.66269         0.052794     -0.068033     -0.026231
      1.42876      5.22268     11.27949         0.008565     -0.012174     -0.013091
      8.39019      1.27008      6.34405         0.102926      0.171727      0.083893
     -1.61003     10.64556      8.13496        -0.163752     -0.234466     -0.146411
      3.75207      6.65549      1.72164         0.015399     -0.055793      0.025590
     -3.13152      7.94939      8.01366        -0.002608     -0.079620     -0.083232
      3.80339      4.08323      3.33146        -0.049349      0.002881     -0.067027
      2.99537      7.83666     11.33280         0.035572      0.025346     -0.001644
      9.92520      3.87740      6.40352         0.042096      0.043700     -0.017800
     -3.80002     11.82164     13.06430        -0.014511      0.081429     -0.010690
     -1.64338      2.73994     12.97867         0.080176     -0.027616     -0.076520
      5.30996      9.22065     12.94037         0.004567     -0.056520     -0.124124
      8.48113      9.14674      1.56415         0.045743      0.005465      0.028214
      1.56136      2.75428      1.47347        -0.040575      0.121713     -0.102087
      3.81531     11.82506      1.58177        -0.055147      0.102104      0.005311
     -1.59397      5.26933      8.14798         0.018477      0.011501     -0.015050
      3.06825      7.83610      8.21980        -0.026314      0.006510     -0.064682
     10.10541      3.84771      3.35549         0.062101      0.053865      0.129934
      5.32212      1.37204      3.28756        -0.010906     -0.001620     -0.025869
      1.46278     10.58376     11.22193        -0.045949     -0.000855      0.043527
     -3.21076      8.00166     11.14540        -0.013394     -0.056439     -0.049506
      8.35550      6.63880      6.21644         0.005727     -0.062315     -0.032581
      3.80081      4.15352      6.48438        -0.058726     -0.011911      0.110931
     -1.49231      2.63258      1.63200         1.156826      0.207603     -0.012724
     -1.60178     10.71765     11.24306        -0.236940      0.488013      0.121093
     -1.58576      5.29102     11.33115        -0.149148      0.040085      0.048837
      5.32422      1.33455      6.39888         0.035223     -0.084383      0.010504
      5.43388      9.16947      1.60634         0.204139     -0.302300      0.618877
      5.30314      6.80982      6.53080         0.215038      0.074709     -0.204434
     -3.71884     11.77988      1.55171        -0.119220      0.536408     -0.336875
      1.47207      5.15433      8.12702        -0.505433      0.054206     -0.164989
      1.44258     10.59394      8.10473         0.201947     -0.664063     -0.423334
      8.39556      1.26115      3.20306         0.217411      0.618474      0.086000
      8.35598      9.20093     12.89666        -0.088572      0.200490     -0.386928
      8.54765      6.57296      3.00293        -0.439409     -0.675957      0.166931
     10.56796      0.11562     12.88679         0.138523      0.302330     -0.353536
      1.41049      2.75615     12.91683         0.080236     -0.364976      0.121004
     11.83772      1.25747      1.82828        -0.150406     -0.285597      0.046983
     -2.06252      9.30821     11.49077        -0.094923     -0.302147      0.035159
     -0.09547      5.48121     11.80011         0.072356      0.027388      0.044213
     -1.88372      6.94270      7.92416         0.000369      0.020977      0.020331
      1.93178      6.56194      7.78623         0.060467      0.063478     -0.027558
      6.82298      1.50397      6.76850         0.031046     -0.010639      0.019749
      4.82035     10.89301     12.73044        -0.001453     -0.004074     -0.015424
      6.83989      9.35700      2.17453        -0.349030     -0.010166     -0.122859
     -4.96745     10.59200     12.71886        -0.079578     -0.161363      0.024691
      8.83777      2.68694      2.89734        -0.156529     -0.367544      0.009305
      4.86560      5.41522      7.03046        -0.050395     -0.115373      0.087445
      5.01139      3.03994      3.19296         0.026752     -0.032476     -0.000573
      1.81908      8.93816     11.39856        -0.017385      0.026931      0.007537
     -0.05105     10.38037      7.70533         0.012437      0.009928     -0.013112
      8.75022      4.96871      6.31726        -0.038479      0.013169     -0.020527
      0.00124      2.38077     12.47789        -0.079074      0.008214     -0.042180
      2.07686      1.08867      1.42110         0.237581     -0.337510      0.013536
      7.28207      6.16139      2.23559         0.249736      0.026875     -0.004626
     11.43258      3.68775      2.25734        -0.227984      0.209766      0.148791
     -2.50230     11.74644     11.91194         0.181242     -0.170504     -0.149847
     -2.18032      4.18033     12.18189        -0.001894      0.038630      0.003733
     11.07431      4.22058      7.43539        -0.018173      0.004219      0.026262
      4.47687      7.88401      7.23096        -0.015025      0.056906      0.052810
      4.76792      0.22916      7.32468        -0.028412      0.001211     -0.001245
      4.18730      8.11521     12.34972        -0.024249      0.009124      0.018081
      4.82644      7.86643      2.25424         0.135145      0.324801     -0.167485
      4.25897      0.33112      2.42124         0.159500      0.040789      0.144264
     -4.26383      7.66526      6.92232         0.057459      0.013664      0.020289
      1.96201      3.83081     11.94781         0.056398      0.183632     -0.188875
      2.57863      3.77623      2.36047         0.110406      0.049612      0.047674
      2.49106     11.64315     12.11139        -0.024302     -0.006073      0.019450
      9.20084      7.81111      2.42281         0.211690      0.514930     -0.273291
      1.98893     11.65786      7.12190         0.028286      0.060365     -0.037950
      2.41921      4.11178      7.57021         0.197636     -0.164450     -0.095348
     -4.51416      8.16171     12.28650         0.006076     -0.033234      0.015995
      9.28414      0.23236      2.54099         0.179380     -0.190853     -0.147368
     -0.04108      2.77629      2.11516        -0.774864     -0.058732     -0.159016
     -0.18254     10.93925     11.69781         0.211830     -0.013819      0.030209
     -2.31389      6.57942     11.62276         0.023195     -0.006729     -0.000691
      0.06118      4.90475      7.64160         0.305278      0.036796      0.076134
      2.18476      9.31585      7.84136        -0.246358      0.420427      0.072627
      4.60703      2.59998      6.72432        -0.060600      0.127856      0.058413
      6.93921      9.04729     12.35452         0.096765     -0.003767      0.069157
      4.52217     10.30502      2.01627         0.021262     -0.016354      0.030705
      2.34479      1.57716     12.76693        -0.115389      0.162380      0.004446
      9.58649      5.47907      3.08312         0.003285      0.097005     -0.012488
      6.77681      7.00296      6.87327        -0.155674     -0.022945      0.047973
      6.96534      1.02451      2.79290        -0.271356     -0.040978     -0.073717
     -2.52943      9.46545      7.66970         0.142261      0.236003      0.034517
      2.34284      6.39526     11.78795         0.005785     -0.002610      0.042340
      4.43399      5.54908      2.75101        -0.036681     -0.022697     -0.016565
     11.09200      1.49334     12.48417        -0.114829     -0.223930      0.049484
     -4.37125     10.50314      2.03206        -0.211977     -0.376304      0.119841
      9.23673      2.45322      6.92399        -0.110170     -0.189701     -0.001699
     -1.56277      2.92486      0.13823        -0.039442     -0.000570      0.074332
     -1.66639     11.02234      9.70749         0.023691      0.010565      0.033071
     -1.55894      4.90874      9.88213         0.014208     -0.025036     -0.036458
      3.52547      7.69083      9.83520         0.010115     -0.011791      0.072566
      5.20751      0.85606      4.97629         0.005966     -0.025242     -0.066257
      5.47725      8.93720      0.12913        -0.011460      0.020728     -0.223122
     -3.11997     11.58443      0.15006         0.007162     -0.024725      0.080765
     10.53009      3.52707      4.95910         0.030478     -0.013608     -0.115355
      5.01577      6.96068      5.03877         0.006482     -0.034336      0.147264
     -3.69631      8.03130      9.51936        -0.051744      0.011632      0.112991
      1.48140      4.97690      9.68326        -0.005901      0.014049      0.151260
      3.36813      4.31044      4.84573        -0.041201     -0.039297     -0.051264
     10.13887      0.10995     14.35630        -0.049612     -0.040779      0.331685
      8.38321      8.92464     14.39422         0.009856     -0.065059      0.328372
      8.49338      1.00388      4.74968        -0.007161     -0.035967      0.000762
      1.53549     11.10198      9.51250        -0.008807      0.148935      0.392528
      1.42600      3.32748     14.32065        -0.004322      0.069015      0.054847
      7.96985      6.89422      4.43405         0.039724      0.037463     -0.018969
 -----------------------------------------------------------------------------------
    total drift:                                0.111083     -0.557679      0.037903


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.96167177 eV

  energy  without entropy=    -1006.96167177  energy(sigma->0) =    -1006.96167177
 


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


    POTLOK:  cpu time      2.3240: real time      2.3296


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


 stress matrix after NEB project (eV)
     -0.79816      0.25879     -1.24975
      0.25581      1.52934     -0.33001
     -1.24717     -0.32961      3.04260
  FORCES: max atom, RMS     1.175375    0.300003
  FORCE total and by dimension    3.132119    1.156826
  Stress total and by dimension    3.962401    3.042600


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


    WAVPRE:  cpu time     11.8258: real time     11.9981
    FEWALD:  cpu time      0.0019: real time      0.0020
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45339.29 KBytes
  max/ min on nodes  :       1646.35        976.42

    ORTHCH:  cpu time      0.1747: real time      0.1751
    POTLOK:  cpu time      2.3433: real time      2.3491
    EDDIAG:  cpu time      0.5188: real time      0.5201
     LOOP+:  cpu time    131.7253: real time    132.2139


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




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


    TRIAL :  cpu time      2.8536: real time      2.8607
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8614: real time      2.8685

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) : 0.1254262E+01  (-0.1048206E+02)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1803680 magnetization       0.6363283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66244.52230783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.21542918
  PAW double counting   =     84548.92757096   -91986.51178241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21897.94341346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.70740520 eV

  energy without entropy =    -1005.70740520  energy(sigma->0) =    -1005.70740520


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




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


    TRIAL :  cpu time      3.6606: real time      3.6697
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6621: real time      3.6713

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.6527558E+00  (-0.6527434E+00)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1803680 magnetization       0.6363283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66244.52230783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.21542918
  PAW double counting   =     84548.92757096   -91986.51178241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21898.59616925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.36016099 eV

  energy without entropy =    -1006.36016099  energy(sigma->0) =    -1006.36016099


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




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


    TRIAL :  cpu time      3.4884: real time      3.4971
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4894: real time      3.4984

 eigenvalue-minimisations  :  3590
 total energy-change (2. order) :-0.2087993E-01  (-0.2087983E-01)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1803680 magnetization       0.6363283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66244.52230783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.21542918
  PAW double counting   =     84548.92757096   -91986.51178241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21898.61704918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38104092 eV

  energy without entropy =    -1006.38104092  energy(sigma->0) =    -1006.38104092


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




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


    TRIAL :  cpu time      3.5189: real time      3.5276
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5199: real time      3.5290

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.2708865E-02  (-0.2708857E-02)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1803680 magnetization       0.6363283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66244.52230783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.21542918
  PAW double counting   =     84548.92757096   -91986.51178241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21898.61975805
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38374979 eV

  energy without entropy =    -1006.38374979  energy(sigma->0) =    -1006.38374979


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




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


    TRIAL :  cpu time      3.1392: real time      3.1469
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      3.2920: real time      3.3005

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.3111163E-03  (-0.3111179E-03)
 number of electron     771.0000049 magnetization       1.0000001
 augmentation part      164.1276493 magnetization       0.6357324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66244.52230783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.21542918
  PAW double counting   =     84548.92757096   -91986.51178241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21898.62006917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38406090 eV

  energy without entropy =    -1006.38406090  energy(sigma->0) =    -1006.38406090


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




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


    POTLOK:  cpu time      0.4427: real time      0.4437
    SETDIJ:  cpu time      1.7556: real time      1.7598
    TRIAL :  cpu time      1.9353: real time      1.9404
    CORREC:  cpu time     13.0604: real time     13.0932
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time     17.3467: real time     17.3902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5606710E+00  (-0.2011238E-01)
 number of electron     771.0000049 magnetization       1.0000001
 augmentation part      164.1187522 magnetization       0.6354087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66307.16471510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35995135
  PAW double counting   =     84392.07327983   -91825.75422625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.46477814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.82338995 eV

  energy without entropy =    -1005.82338995  energy(sigma->0) =    -1005.82338995


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




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


    POTLOK:  cpu time      0.4603: real time      0.4615
    SETDIJ:  cpu time      1.8816: real time      1.8861
    TRIAL :  cpu time      1.9130: real time      1.9180
    CORREC:  cpu time     13.0005: real time     13.0330
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time     17.4084: real time     17.4521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1187664E-01  (-0.8055441E-01)
 number of electron     771.0000049 magnetization       1.0000001
 augmentation part      164.1135176 magnetization       0.6352297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66304.74566512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23736922
  PAW double counting   =     84392.21018557   -91825.07956209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.58469254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.83526659 eV

  energy without entropy =    -1005.83526659  energy(sigma->0) =    -1005.83526659


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




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


    POTLOK:  cpu time      0.4413: real time      0.4424
    SETDIJ:  cpu time      1.8601: real time      1.8646
    TRIAL :  cpu time      1.9293: real time      1.9343
    CORREC:  cpu time     13.0721: real time     13.1047
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time     17.4573: real time     17.5011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1529747E-01  (-0.1480180E+00)
 number of electron     771.0000049 magnetization       1.0000001
 augmentation part      164.1119505 magnetization       0.6353023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66302.58924162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10746996
  PAW double counting   =     84394.16369517   -91826.72138080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.93820513
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.85056406 eV

  energy without entropy =    -1005.85056406  energy(sigma->0) =    -1005.85056406


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




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


    POTLOK:  cpu time      0.4454: real time      0.4465
    SETDIJ:  cpu time      1.8837: real time      1.8881
    TRIAL :  cpu time      1.9047: real time      1.9097
    CORREC:  cpu time     13.0210: real time     13.0554
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time     17.4107: real time     17.4563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2385405E-01  (-0.1304142E+00)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1016485 magnetization       0.6353090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66300.65766053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.95888032
  PAW double counting   =     84398.81348221   -91831.70354204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.41267643
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.87441811 eV

  energy without entropy =    -1005.87441811  energy(sigma->0) =    -1005.87441811


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




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


    POTLOK:  cpu time      0.4600: real time      0.4612
    SETDIJ:  cpu time      1.8864: real time      1.8909
    TRIAL :  cpu time      1.9485: real time      1.9535
    CORREC:  cpu time     13.1723: real time     13.2052
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time     17.6204: real time     17.6648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3560474E-01  (-0.5877942E-01)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.0997897 magnetization       0.6360236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66296.84023156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69757053
  PAW double counting   =     84405.17283560   -91837.99201737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.07527841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.91002285 eV

  energy without entropy =    -1005.91002285  energy(sigma->0) =    -1005.91002285


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




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


    POTLOK:  cpu time      0.4507: real time      0.4518
    SETDIJ:  cpu time      1.8824: real time      1.8869
    TRIAL :  cpu time      1.8914: real time      1.8963
    CORREC:  cpu time      3.2465: real time      3.2546
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.6237: real time      7.6431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4640542E-01  (-0.1186967E-01)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.0709047 magnetization       0.6348455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66294.37816547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.44045975
  PAW double counting   =     84417.00995174   -91851.30448101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.85129164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.95642827 eV

  energy without entropy =    -1005.95642827  energy(sigma->0) =    -1005.95642827


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




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


    POTLOK:  cpu time      0.4538: real time      0.4549
    SETDIJ:  cpu time      1.8745: real time      1.8790
    TRIAL :  cpu time      1.9576: real time      1.9627
    CORREC:  cpu time     13.1521: real time     13.1850
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time     17.5920: real time     17.6363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1186591E-01  (-0.2781850E-01)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.0462498 magnetization       0.6362212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66288.69623010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.17382403
  PAW double counting   =     84415.50024270   -91847.28384470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.78938447
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.96829418 eV

  energy without entropy =    -1005.96829418  energy(sigma->0) =    -1005.96829418


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




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


    POTLOK:  cpu time      0.4446: real time      0.4457
    SETDIJ:  cpu time      1.8774: real time      1.8819
    TRIAL :  cpu time      1.9168: real time      1.9218
    CORREC:  cpu time      3.2377: real time      3.2459
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.6300: real time      7.6493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9106320E-01  (-0.6063548E-02)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.0655869 magnetization       0.6366806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66278.68443509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.36516023
  PAW double counting   =     84444.23859383   -91877.41194207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.69383264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.05935738 eV

  energy without entropy =    -1006.05935738  energy(sigma->0) =    -1006.05935738


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




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


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      1.8747: real time      1.8792
    TRIAL :  cpu time      1.9262: real time      1.9312
    CORREC:  cpu time      3.2563: real time      3.2644
    CHARGE:  cpu time      0.1627: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time      7.6645: real time      7.6841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6077071E-02  (-0.1836877E-01)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.0841669 magnetization       0.6335027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66281.30426417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.44069876
  PAW double counting   =     84448.97772078   -91884.06885083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.23783735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.06543445 eV

  energy without entropy =    -1006.06543445  energy(sigma->0) =    -1006.06543445


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




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


    POTLOK:  cpu time      0.5320: real time      0.5333
    SETDIJ:  cpu time      1.8789: real time      1.8849
    TRIAL :  cpu time      1.9553: real time      1.9604
    CORREC:  cpu time      3.2718: real time      3.2799
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.7906: real time      7.8117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1691243E-01  (-0.1194035E-01)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.0892060 magnetization       0.6329294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66279.52512127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.27327526
  PAW double counting   =     84454.89725124   -91890.44317496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.41167552
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.08234689 eV

  energy without entropy =    -1006.08234689  energy(sigma->0) =    -1006.08234689


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




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


    POTLOK:  cpu time      0.4445: real time      0.4456
    SETDIJ:  cpu time      1.9520: real time      1.9567
    TRIAL :  cpu time      1.9051: real time      1.9101
    CORREC:  cpu time      3.3190: real time      3.3273
    CHARGE:  cpu time      0.1528: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.7744: real time      7.7942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194822E-01  (-0.3572619E-02)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1025935 magnetization       0.6347537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66276.30368459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.09780902
  PAW double counting   =     84456.06437270   -91890.78380737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.29608323
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.09429511 eV

  energy without entropy =    -1006.09429511  energy(sigma->0) =    -1006.09429511


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




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


    POTLOK:  cpu time      0.4574: real time      0.4586
    SETDIJ:  cpu time      1.8620: real time      1.8665
    TRIAL :  cpu time      1.8830: real time      1.8879
    CORREC:  cpu time      3.1985: real time      3.2065
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.5563: real time      7.5754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3599877E-02  (-0.1335909E-02)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1093259 magnetization       0.6368911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.46877118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.13681826
  PAW double counting   =     84458.16033050   -91893.75812566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.29524527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.09789498 eV

  energy without entropy =    -1006.09789498  energy(sigma->0) =    -1006.09789498


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




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


    POTLOK:  cpu time      0.4475: real time      0.4486
    SETDIJ:  cpu time      1.8578: real time      1.8622
    TRIAL :  cpu time      1.8835: real time      1.8884
    CORREC:  cpu time      3.2256: real time      3.2359
    CHARGE:  cpu time      0.1813: real time      0.1817
    --------------------------------------------
      LOOP:  cpu time      7.5966: real time      7.6182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1359343E-02  (-0.1970262E-02)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1104569 magnetization       0.6386871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66278.16525797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.16943658
  PAW double counting   =     84458.82934670   -91894.75076814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.30910986
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.09925433 eV

  energy without entropy =    -1006.09925433  energy(sigma->0) =    -1006.09925433


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




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


    POTLOK:  cpu time      0.5190: real time      0.5203
    SETDIJ:  cpu time      1.8697: real time      1.8741
    TRIAL :  cpu time      1.8829: real time      1.8878
    CORREC:  cpu time      3.2616: real time      3.2698
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.6859: real time      7.7052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2087659E-02  (-0.3375320E-02)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1233734 magnetization       0.6386679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.51687383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.15818780
  PAW double counting   =     84457.90520929   -91893.25703001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.51793359
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10134198 eV

  energy without entropy =    -1006.10134198  energy(sigma->0) =    -1006.10134198


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




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


    POTLOK:  cpu time      0.4514: real time      0.4525
    SETDIJ:  cpu time      1.9158: real time      1.9204
    TRIAL :  cpu time      1.9602: real time      1.9652
    CORREC:  cpu time      3.2813: real time      3.2894
    CHARGE:  cpu time      0.1835: real time      0.1839
    --------------------------------------------
      LOOP:  cpu time      7.7933: real time      7.8127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3676549E-02  (-0.1122811E-02)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1338652 magnetization       0.6377412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66278.04565628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.20701433
  PAW double counting   =     84457.83293577   -91893.22256246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.00384825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10501853 eV

  energy without entropy =    -1006.10501853  energy(sigma->0) =    -1006.10501853


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




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


    POTLOK:  cpu time      0.4776: real time      0.4788
    SETDIJ:  cpu time      1.8624: real time      1.8668
    TRIAL :  cpu time      1.8766: real time      1.8816
    CORREC:  cpu time      3.2123: real time      3.2211
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5814: real time      7.6013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1122744E-02  (-0.5260417E-03)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1364865 magnetization       0.6367239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66279.04916644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.25593893
  PAW double counting   =     84458.70838318   -91894.71356187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.43483344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10614128 eV

  energy without entropy =    -1006.10614128  energy(sigma->0) =    -1006.10614128


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




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


    POTLOK:  cpu time      0.4939: real time      0.4951
    SETDIJ:  cpu time      1.8624: real time      1.8668
    TRIAL :  cpu time      1.8845: real time      1.8895
    CORREC:  cpu time      3.3165: real time      3.3248
    CHARGE:  cpu time      0.1874: real time      0.1879
    --------------------------------------------
      LOOP:  cpu time      7.7461: real time      7.7656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5243000E-03  (-0.4121391E-03)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1383592 magnetization       0.6360936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66278.78209744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.25017979
  PAW double counting   =     84458.55655319   -91894.58687882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.67152066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10666558 eV

  energy without entropy =    -1006.10666558  energy(sigma->0) =    -1006.10666558


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




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


    POTLOK:  cpu time      0.4847: real time      0.4859
    SETDIJ:  cpu time      1.8801: real time      1.8845
    TRIAL :  cpu time      1.9541: real time      1.9593
    CORREC:  cpu time      3.2899: real time      3.2981
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.7617: real time      7.7817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4059202E-03  (-0.8532378E-03)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1477188 magnetization       0.6361615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66278.38162907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.23715934
  PAW double counting   =     84458.40450888   -91894.45476267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.03944635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10707150 eV

  energy without entropy =    -1006.10707150  energy(sigma->0) =    -1006.10707150


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




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


    POTLOK:  cpu time      0.4509: real time      0.4520
    SETDIJ:  cpu time      1.8536: real time      1.8580
    TRIAL :  cpu time      1.9318: real time      1.9369
    CORREC:  cpu time      3.2571: real time      3.2653
    CHARGE:  cpu time      0.1664: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time      7.6610: real time      7.6802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6127263E-03  (-0.3389535E-03)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1497384 magnetization       0.6368484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66278.42650932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.23928905
  PAW double counting   =     84459.34312422   -91896.09674072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.29394583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10768422 eV

  energy without entropy =    -1006.10768422  energy(sigma->0) =    -1006.10768422


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




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


    POTLOK:  cpu time      0.4755: real time      0.4766
    SETDIJ:  cpu time      1.8651: real time      1.8696
    TRIAL :  cpu time      1.8865: real time      1.8914
    CORREC:  cpu time      3.2558: real time      3.2640
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.6432: real time      7.6624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3047611E-03  (-0.1771728E-03)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1478600 magnetization       0.6372188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66278.13662887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.22326243
  PAW double counting   =     84459.77304181   -91896.70530212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.38946060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10798898 eV

  energy without entropy =    -1006.10798898  energy(sigma->0) =    -1006.10798898


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




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


    POTLOK:  cpu time      0.4510: real time      0.4521
    SETDIJ:  cpu time      1.8526: real time      1.8570
    TRIAL :  cpu time      1.8896: real time      1.8945
    CORREC:  cpu time      3.2572: real time      3.2654
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.6121: real time      7.6311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1780166E-03  (-0.1663030E-03)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1458013 magnetization       0.6374909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.73000181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.20284779
  PAW double counting   =     84459.70609996   -91896.49294899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.92126232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10816700 eV

  energy without entropy =    -1006.10816700  energy(sigma->0) =    -1006.10816700


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




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


    POTLOK:  cpu time      0.5244: real time      0.5257
    SETDIJ:  cpu time      1.8611: real time      1.8656
    TRIAL :  cpu time      2.1493: real time      2.1548
    CORREC:  cpu time      3.3681: real time      3.3765
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      8.0614: real time      8.0818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1782537E-03  (-0.1386080E-03)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1451276 magnetization       0.6376166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.42242414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.18488531
  PAW double counting   =     84459.64829920   -91896.28783564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.35836835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10834526 eV

  energy without entropy =    -1006.10834526  energy(sigma->0) =    -1006.10834526


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




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


    POTLOK:  cpu time      0.4606: real time      0.4618
    SETDIJ:  cpu time      1.8752: real time      1.8797
    TRIAL :  cpu time      1.9501: real time      1.9552
    CORREC:  cpu time      3.2414: real time      3.2495
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.6833: real time      7.7027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1479818E-03  (-0.1005556E-03)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1450992 magnetization       0.6376350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.30775618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17494893
  PAW double counting   =     84459.63911670   -91896.23462408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.50727697
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10849324 eV

  energy without entropy =    -1006.10849324  energy(sigma->0) =    -1006.10849324


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




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


    POTLOK:  cpu time      0.4469: real time      0.4480
    SETDIJ:  cpu time      1.8595: real time      1.8639
    TRIAL :  cpu time      1.8805: real time      1.8854
    CORREC:  cpu time      3.2690: real time      3.2772
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.6201: real time      7.6393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1136500E-03  (-0.6327816E-04)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1457728 magnetization       0.6375866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.16829782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.16547349
  PAW double counting   =     84459.46831383   -91896.03113461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.67006015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10860689 eV

  energy without entropy =    -1006.10860689  energy(sigma->0) =    -1006.10860689


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




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


    POTLOK:  cpu time      0.4727: real time      0.4738
    SETDIJ:  cpu time      1.8695: real time      1.8739
    TRIAL :  cpu time      1.8953: real time      1.9004
    CORREC:  cpu time      3.3654: real time      3.3738
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.7557: real time      7.7757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6521889E-04  (-0.9635991E-04)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1480047 magnetization       0.6374917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.11352538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.16378454
  PAW double counting   =     84459.28173540   -91895.85754244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.71022258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10867211 eV

  energy without entropy =    -1006.10867211  energy(sigma->0) =    -1006.10867211


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




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


    POTLOK:  cpu time      0.4481: real time      0.4492
    SETDIJ:  cpu time      1.8745: real time      1.8790
    TRIAL :  cpu time      2.0930: real time      2.0984
    CORREC:  cpu time      3.2852: real time      3.2934
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.8556: real time      7.8756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9691560E-04  (-0.9440926E-04)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1511177 magnetization       0.6373595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.14944019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.16611909
  PAW double counting   =     84458.99426716   -91895.67797055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.56884289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10876902 eV

  energy without entropy =    -1006.10876902  energy(sigma->0) =    -1006.10876902


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




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


    POTLOK:  cpu time      0.4781: real time      0.4792
    SETDIJ:  cpu time      1.8724: real time      1.8769
    TRIAL :  cpu time      1.8889: real time      1.8938
    CORREC:  cpu time      3.2819: real time      3.2900
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.6784: real time      7.6977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1001627E-03  (-0.7781590E-04)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1520289 magnetization       0.6371898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.34586783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17472284
  PAW double counting   =     84458.75857446   -91895.63312222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.19027478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10886918 eV

  energy without entropy =    -1006.10886918  energy(sigma->0) =    -1006.10886918


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




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


    POTLOK:  cpu time      0.4425: real time      0.4456
    SETDIJ:  cpu time      1.9241: real time      1.9287
    TRIAL :  cpu time      1.8909: real time      1.8959
    CORREC:  cpu time      3.2895: real time      3.2977
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.6999: real time      7.7216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8842729E-04  (-0.3491544E-04)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1514502 magnetization       0.6371257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.37097742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17611455
  PAW double counting   =     84458.43106359   -91895.34143320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.13082350
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10895761 eV

  energy without entropy =    -1006.10895761  energy(sigma->0) =    -1006.10895761


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




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


    POTLOK:  cpu time      0.4478: real time      0.4489
    SETDIJ:  cpu time      1.8893: real time      1.8938
    TRIAL :  cpu time      1.9448: real time      1.9499
    CORREC:  cpu time      3.4686: real time      3.4772
    CHARGE:  cpu time      0.1971: real time      0.1976
    --------------------------------------------
      LOOP:  cpu time      7.9487: real time      7.9685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3686851E-04  (-0.2672012E-04)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1506146 magnetization       0.6371182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.30871180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17352413
  PAW double counting   =     84458.22808424   -91895.08589024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.24309917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10899448 eV

  energy without entropy =    -1006.10899448  energy(sigma->0) =    -1006.10899448


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




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


    POTLOK:  cpu time      0.4640: real time      0.4652
    SETDIJ:  cpu time      1.8949: real time      1.8994
    TRIAL :  cpu time      1.9030: real time      1.9080
    CORREC:  cpu time      3.2630: real time      3.2712
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.6824: real time      7.7017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3017357E-04  (-0.9687975E-05)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1506591 magnetization       0.6371613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.26497698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17130248
  PAW double counting   =     84458.08241874   -91894.88262839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.34223886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10902465 eV

  energy without entropy =    -1006.10902465  energy(sigma->0) =    -1006.10902465


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




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


    POTLOK:  cpu time      0.4784: real time      0.4795
    SETDIJ:  cpu time      1.8625: real time      1.8669
    TRIAL :  cpu time      1.9198: real time      1.9248
    CORREC:  cpu time      3.3074: real time      3.3156
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.7214: real time      7.7408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1031313E-04  (-0.8923004E-05)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1504695 magnetization       0.6371984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.29701327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17221045
  PAW double counting   =     84458.10951736   -91894.92256425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.29828361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10903497 eV

  energy without entropy =    -1006.10903497  energy(sigma->0) =    -1006.10903497


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




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


    POTLOK:  cpu time      0.4752: real time      0.4764
    SETDIJ:  cpu time      1.8851: real time      1.8896
    TRIAL :  cpu time      1.9598: real time      1.9649
    CORREC:  cpu time      3.3745: real time      3.3829
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.8505: real time      7.8706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9215146E-05  (-0.1370436E-04)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1498801 magnetization       0.6372443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.28700291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17141106
  PAW double counting   =     84458.08961115   -91894.89367146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.31649038
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10904418 eV

  energy without entropy =    -1006.10904418  energy(sigma->0) =    -1006.10904418


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




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


    POTLOK:  cpu time      0.4455: real time      0.4466
    SETDIJ:  cpu time      1.8639: real time      1.8699
    TRIAL :  cpu time      2.0774: real time      2.0828
    CORREC:  cpu time      3.2722: real time      3.2803
    CHARGE:  cpu time      0.1656: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      7.8254: real time      7.8469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1591127E-04  (-0.2042041E-04)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1499171 magnetization       0.6373151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.19541800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.16720510
  PAW double counting   =     84457.96901889   -91894.72590488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.45105957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10906009 eV

  energy without entropy =    -1006.10906009  energy(sigma->0) =    -1006.10906009


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




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


    POTLOK:  cpu time      0.5175: real time      0.5189
    SETDIJ:  cpu time      1.8646: real time      1.8691
    TRIAL :  cpu time      1.9466: real time      1.9517
    CORREC:  cpu time      3.2805: real time      3.2887
    CHARGE:  cpu time      0.1544: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.7648: real time      7.7844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1979087E-04  (-0.1368912E-04)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1504634 magnetization       0.6373744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.09169534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.16227120
  PAW double counting   =     84457.77660566   -91894.51933182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.56402794
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10907988 eV

  energy without entropy =    -1006.10907988  energy(sigma->0) =    -1006.10907988


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




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


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      1.8441: real time      1.8485
    TRIAL :  cpu time      1.9538: real time      1.9607
    CORREC:  cpu time      3.2942: real time      3.3024
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.6997: real time      7.7209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1378106E-04  (-0.1217629E-04)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1513150 magnetization       0.6373948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.04078890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.15943215
  PAW double counting   =     84457.62512013   -91894.39195136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.58800405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10909366 eV

  energy without entropy =    -1006.10909366  energy(sigma->0) =    -1006.10909366


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




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


    POTLOK:  cpu time      0.4491: real time      0.4502
    SETDIJ:  cpu time      1.8582: real time      1.8627
    TRIAL :  cpu time      1.9465: real time      1.9516
    CORREC:  cpu time      3.2249: real time      3.2329
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.6342: real time      7.6534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1213550E-04  (-0.8689620E-05)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1519942 magnetization       0.6373680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.02837123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.15823399
  PAW double counting   =     84457.50946692   -91894.32358009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.55195374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10910580 eV

  energy without entropy =    -1006.10910580  energy(sigma->0) =    -1006.10910580


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




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


    POTLOK:  cpu time      0.4440: real time      0.4451
    SETDIJ:  cpu time      1.8583: real time      1.8628
    TRIAL :  cpu time      1.9506: real time      1.9557
    CORREC:  cpu time      3.2544: real time      3.2625
    EDDIAG:  cpu time      0.5083: real time      0.5095
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      8.1733: real time      8.1940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7947237E-05  (-0.5683349E-05)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1524240 magnetization       0.6373124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.18426163
  Ewald energy   TEWEN  =     -3173.33400487
  -Hartree energ DENC   =    -66277.02036455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.15754638
  PAW double counting   =     84457.42092086   -91894.27117168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.52314312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.10911375 eV

  energy without entropy =    -1006.10911375  energy(sigma->0) =    -1006.10911375


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


  average scaling for gradient   0.1398


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.2303       2 -53.6667       3 -54.0752       4 -54.1084       5 -53.2966
       6 -51.9355       7 -52.4014       8 -51.7422       9 -51.8153      10-106.3547
      11-106.0165      12-105.1870      13-105.5388      14-106.0740      15-105.6436
      16-104.9131      17-105.4081      18-105.3108      19-105.6117      20-105.3630
      21-105.3550      22-105.0351      23-105.3957      24 -84.9152      25 -85.4740
      26 -85.1945      27 -85.9480      28 -85.2597      29 -84.2559      30 -85.1368
      31 -85.2232      32 -85.9134      33 -85.4806      34 -84.8561      35 -84.7981
      36 -84.8687      37 -85.6824      38-124.9772      39-125.3049      40-126.1194
      41-123.6554      42-125.3008      43-126.7195      44-125.0259      45-125.5596
      46-125.4393      47-125.7274      48-124.6462      49-124.2623      50-123.7802
      51-126.7091      52-123.7024      53-125.7675      54-125.7355      55-124.8585
      56-124.8201      57-125.9090      58-125.4119      59-123.6018      60-124.6510
      61-126.6335      62-123.6915      63-126.4339      64-125.3164      65-123.6615
      66-126.2237      67-124.4499      68-125.0903      69-124.7517      70-126.5399
      71-125.0926      72-125.0092      73-125.3506      74-125.7534      75-125.3360
      76-125.3281      77-125.3471      78-126.1104      79-125.7556      80-125.0562
      81-125.3371      82-126.0804      83-125.3293      84-124.6886      85-125.3325
      86-125.2123      87-124.8472      88-126.0692      89-125.3812      90-124.9931
      91-125.0880      92-125.3316      93-126.4607      94-125.1497      95-123.6664
      96-125.8209      97-125.1035      98-125.5328      99-123.6757     100-124.5219
     101-123.7099     102-126.1870     103-124.0283     104-124.9906     105-124.9383
     106-126.5199     107-125.4858     108-125.7802     109-125.7016
 
 
 
 E-fermi :  -1.5541     XC(G=0):  -6.4920     alpha+bet : -5.9236

 Fermi energy:        -1.5540985717

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.0521      1.00000
      2    -140.0198      1.00000
      3    -139.6117      1.00000
      4    -139.2271      1.00000
      5    -138.3345      1.00000
      6    -137.8765      1.00000
      7    -137.7506      1.00000
      8    -137.6738      1.00000
      9    -118.2927      1.00000
     10    -107.1789      1.00000
     11    -106.8974      1.00000
     12    -106.8392      1.00000
     13    -106.4678      1.00000
     14    -106.4332      1.00000
     15    -106.3630      1.00000
     16    -106.2346      1.00000
     17    -106.2211      1.00000
     18    -106.1881      1.00000
     19    -106.1789      1.00000
     20    -106.1349      1.00000
     21    -106.0073      1.00000
     22    -105.8606      1.00000
     23    -105.7372      1.00000
     24     -94.2993      1.00000
     25     -94.2860      1.00000
     26     -94.2701      1.00000
     27     -94.2514      1.00000
     28     -94.2224      1.00000
     29     -94.1888      1.00000
     30     -93.8497      1.00000
     31     -93.8434      1.00000
     32     -93.7908      1.00000
     33     -93.5309      1.00000
     34     -93.4383      1.00000
     35     -93.3349      1.00000
     36     -92.5961      1.00000
     37     -92.5339      1.00000
     38     -92.5147      1.00000
     39     -92.1375      1.00000
     40     -92.0755      1.00000
     41     -92.0636      1.00000
     42     -92.0078      1.00000
     43     -91.9474      1.00000
     44     -91.9409      1.00000
     45     -91.9194      1.00000
     46     -91.8784      1.00000
     47     -91.8677      1.00000
     48     -74.7925      1.00000
     49     -74.2913      1.00000
     50     -73.3035      1.00000
     51     -66.9216      1.00000
     52     -66.9051      1.00000
     53     -66.8970      1.00000
     54     -66.6508      1.00000
     55     -66.6329      1.00000
     56     -66.5958      1.00000
     57     -66.5834      1.00000
     58     -66.5709      1.00000
     59     -66.5516      1.00000
     60     -66.2086      1.00000
     61     -66.1976      1.00000
     62     -66.1875      1.00000
     63     -66.1839      1.00000
     64     -66.1631      1.00000
     65     -66.1368      1.00000
     66     -66.1067      1.00000
     67     -66.0993      1.00000
     68     -66.0707      1.00000
     69     -65.9979      1.00000
     70     -65.9799      1.00000
     71     -65.9610      1.00000
     72     -65.9482      1.00000
     73     -65.9429      1.00000
     74     -65.9347      1.00000
     75     -65.9269      1.00000
     76     -65.9201      1.00000
     77     -65.9177      1.00000
     78     -65.9175      1.00000
     79     -65.8906      1.00000
     80     -65.8872      1.00000
     81     -65.8732      1.00000
     82     -65.8704      1.00000
     83     -65.8261      1.00000
     84     -65.7715      1.00000
     85     -65.7412      1.00000
     86     -65.6976      1.00000
     87     -65.6382      1.00000
     88     -65.5764      1.00000
     89     -65.5505      1.00000
     90     -65.5052      1.00000
     91     -65.4672      1.00000
     92     -65.4226      1.00000
     93     -25.5200      1.00000
     94     -25.2128      1.00000
     95     -25.0606      1.00000
     96     -24.8609      1.00000
     97     -24.8186      1.00000
     98     -24.7741      1.00000
     99     -24.6278      1.00000
    100     -24.4873      1.00000
    101     -24.4505      1.00000
    102     -24.4334      1.00000
    103     -24.2298      1.00000
    104     -24.1375      1.00000
    105     -24.1063      1.00000
    106     -23.7824      1.00000
    107     -23.6377      1.00000
    108     -23.3322      1.00000
    109     -23.1611      1.00000
    110     -23.1254      1.00000
    111     -23.0409      1.00000
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    387       1.7955      0.00000
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    520       9.4775      0.00000
 Fermi energy:        -1.5540985717

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.0521      1.00000
      2    -140.0198      1.00000
      3    -139.6117      1.00000
      4    -139.2262      1.00000
      5    -138.3345      1.00000
      6    -137.8764      1.00000
      7    -137.7506      1.00000
      8    -137.6738      1.00000
      9    -117.0280      1.00000
     10    -107.1789      1.00000
     11    -106.8974      1.00000
     12    -106.8392      1.00000
     13    -106.4677      1.00000
     14    -106.4332      1.00000
     15    -106.3628      1.00000
     16    -106.2346      1.00000
     17    -106.2212      1.00000
     18    -106.1881      1.00000
     19    -106.1789      1.00000
     20    -106.1349      1.00000
     21    -106.0073      1.00000
     22    -105.8604      1.00000
     23    -105.7372      1.00000
     24     -94.2993      1.00000
     25     -94.2860      1.00000
     26     -94.2701      1.00000
     27     -94.2514      1.00000
     28     -94.2224      1.00000
     29     -94.1888      1.00000
     30     -93.8497      1.00000
     31     -93.8434      1.00000
     32     -93.7908      1.00000
     33     -93.5303      1.00000
     34     -93.4375      1.00000
     35     -93.3328      1.00000
     36     -92.5961      1.00000
     37     -92.5339      1.00000
     38     -92.5147      1.00000
     39     -92.1375      1.00000
     40     -92.0754      1.00000
     41     -92.0636      1.00000
     42     -92.0078      1.00000
     43     -91.9474      1.00000
     44     -91.9409      1.00000
     45     -91.9194      1.00000
     46     -91.8783      1.00000
     47     -91.8677      1.00000
     48     -72.9727      1.00000
     49     -72.9109      1.00000
     50     -72.8731      1.00000
     51     -66.9217      1.00000
     52     -66.9051      1.00000
     53     -66.8970      1.00000
     54     -66.6508      1.00000
     55     -66.6330      1.00000
     56     -66.5957      1.00000
     57     -66.5834      1.00000
     58     -66.5709      1.00000
     59     -66.5516      1.00000
     60     -66.2085      1.00000
     61     -66.1976      1.00000
     62     -66.1875      1.00000
     63     -66.1839      1.00000
     64     -66.1631      1.00000
     65     -66.1369      1.00000
     66     -66.1064      1.00000
     67     -66.0990      1.00000
     68     -66.0704      1.00000
     69     -65.9979      1.00000
     70     -65.9800      1.00000
     71     -65.9609      1.00000
     72     -65.9482      1.00000
     73     -65.9429      1.00000
     74     -65.9346      1.00000
     75     -65.9269      1.00000
     76     -65.9203      1.00000
     77     -65.9177      1.00000
     78     -65.9175      1.00000
     79     -65.8906      1.00000
     80     -65.8871      1.00000
     81     -65.8732      1.00000
     82     -65.8704      1.00000
     83     -65.8260      1.00000
     84     -65.7715      1.00000
     85     -65.7411      1.00000
     86     -65.6976      1.00000
     87     -65.6375      1.00000
     88     -65.5762      1.00000
     89     -65.5503      1.00000
     90     -65.5052      1.00000
     91     -65.4672      1.00000
     92     -65.4226      1.00000
     93     -25.5200      1.00000
     94     -25.2128      1.00000
     95     -25.0606      1.00000
     96     -24.8608      1.00000
     97     -24.8125      1.00000
     98     -24.7738      1.00000
     99     -24.6278      1.00000
    100     -24.4872      1.00000
    101     -24.4505      1.00000
    102     -24.4334      1.00000
    103     -24.1601      1.00000
    104     -24.1375      1.00000
    105     -24.1057      1.00000
    106     -23.7823      1.00000
    107     -23.6078      1.00000
    108     -23.3318      1.00000
    109     -23.1610      1.00000
    110     -23.1254      1.00000
    111     -22.9972      1.00000
    112     -22.9309      1.00000
    113     -22.8278      1.00000
    114     -22.7755      1.00000
    115     -22.6734      1.00000
    116     -22.5158      1.00000
    117     -22.4934      1.00000
    118     -22.4844      1.00000
    119     -22.4618      1.00000
    120     -22.3932      1.00000
    121     -22.3323      1.00000
    122     -22.2617      1.00000
    123     -22.2529      1.00000
    124     -22.2294      1.00000
    125     -22.1614      1.00000
    126     -22.1335      1.00000
    127     -22.0908      1.00000
    128     -22.0607      1.00000
    129     -22.0434      1.00000
    130     -22.0313      1.00000
    131     -22.0099      1.00000
    132     -21.9875      1.00000
    133     -21.9431      1.00000
    134     -21.9028      1.00000
    135     -21.8816      1.00000
    136     -21.8506      1.00000
    137     -21.8227      1.00000
    138     -21.7912      1.00000
    139     -21.7567      1.00000
    140     -21.6965      1.00000
    141     -21.6330      1.00000
    142     -21.6326      1.00000
    143     -21.6043      1.00000
    144     -21.5836      1.00000
    145     -21.5384      1.00000
    146     -21.4243      1.00000
    147     -21.3619      1.00000
    148     -21.3051      1.00000
    149     -21.3000      1.00000
    150     -21.2126      1.00000
    151     -21.1792      1.00000
    152     -21.1091      1.00000
    153     -20.9847      1.00000
    154     -20.6494      1.00000
    155     -20.5889      1.00000
    156     -20.5233      1.00000
    157     -20.5161      1.00000
    158     -20.2337      1.00000
    159     -19.9105      1.00000
    160     -19.9025      1.00000
    161     -19.8683      1.00000
    162     -19.8425      1.00000
    163     -19.7738      1.00000
    164     -19.6908      1.00000
    165     -13.9427      1.00000
    166     -13.2217      1.00000
    167     -13.0697      1.00000
    168     -12.8616      1.00000
    169     -12.5726      1.00000
    170     -12.4009      1.00000
    171     -12.2052      1.00000
    172     -12.0354      1.00000
    173     -11.8457      1.00000
    174     -11.7623      1.00000
    175     -11.6698      1.00000
    176     -11.4705      1.00000
    177     -11.3763      1.00000
    178     -11.0990      1.00000
    179     -10.8897      1.00000
    180     -10.6621      1.00000
    181     -10.6368      1.00000
    182     -10.5850      1.00000
    183     -10.5122      1.00000
    184     -10.2973      1.00000
    185     -10.2849      1.00000
    186     -10.1387      1.00000
    187     -10.0589      1.00000
    188     -10.0039      1.00000
    189      -9.9504      1.00000
    190      -9.8661      1.00000
    191      -9.8160      1.00000
    192      -9.7097      1.00000
    193      -9.6097      1.00000
    194      -9.5866      1.00000
    195      -9.5110      1.00000
    196      -9.4083      1.00000
    197      -9.3537      1.00000
    198      -9.2934      1.00000
    199      -9.2737      1.00000
    200      -9.2052      1.00000
    201      -9.1809      1.00000
    202      -9.0939      1.00000
    203      -9.0169      1.00000
    204      -9.0061      1.00000
    205      -8.9742      1.00000
    206      -8.8974      1.00000
    207      -8.8305      1.00000
    208      -8.7992      1.00000
    209      -8.7849      1.00000
    210      -8.7667      1.00000
    211      -8.7278      1.00000
    212      -8.6415      1.00000
    213      -8.5736      1.00000
    214      -8.5607      1.00000
    215      -8.4786      1.00000
    216      -8.4178      1.00000
    217      -8.3912      1.00000
    218      -8.3257      1.00000
    219      -8.2618      1.00000
    220      -8.2088      1.00000
    221      -8.1861      1.00000
    222      -8.1161      1.00000
    223      -7.9411      1.00000
    224      -7.8831      1.00000
    225      -7.7444      1.00000
    226      -7.6405      1.00000
    227      -7.4578      1.00000
    228      -7.4138      1.00000
    229      -7.3547      1.00000
    230      -7.3054      1.00000
    231      -7.2843      1.00000
    232      -7.2081      1.00000
    233      -7.1715      1.00000
    234      -7.0662      1.00000
    235      -7.0368      1.00000
    236      -6.9792      1.00000
    237      -6.9031      1.00000
    238      -6.8593      1.00000
    239      -6.8247      1.00000
    240      -6.8030      1.00000
    241      -6.7160      1.00000
    242      -6.7090      1.00000
    243      -6.6813      1.00000
    244      -6.5920      1.00000
    245      -6.5566      1.00000
    246      -6.5065      1.00000
    247      -6.4836      1.00000
    248      -6.4655      1.00000
    249      -6.4180      1.00000
    250      -6.4087      1.00000
    251      -6.3795      1.00000
    252      -6.3755      1.00000
    253      -6.3563      1.00000
    254      -6.3106      1.00000
    255      -6.3028      1.00000
    256      -6.2821      1.00000
    257      -6.2712      1.00000
    258      -6.2043      1.00000
    259      -6.1959      1.00000
    260      -6.1478      1.00000
    261      -6.1195      1.00000
    262      -6.1153      1.00000
    263      -6.0523      1.00000
    264      -6.0368      1.00000
    265      -6.0218      1.00000
    266      -5.9865      1.00000
    267      -5.9237      1.00000
    268      -5.9012      1.00000
    269      -5.8754      1.00000
    270      -5.8326      1.00000
    271      -5.7838      1.00000
    272      -5.7581      1.00000
    273      -5.7500      1.00000
    274      -5.7335      1.00000
    275      -5.6538      1.00000
    276      -5.6501      1.00000
    277      -5.6130      1.00000
    278      -5.5581      1.00000
    279      -5.5436      1.00000
    280      -5.4811      1.00000
    281      -5.4552      1.00000
    282      -5.4388      1.00000
    283      -5.4162      1.00000
    284      -5.3977      1.00000
    285      -5.3496      1.00000
    286      -5.3248      1.00000
    287      -5.2896      1.00000
    288      -5.2543      1.00000
    289      -5.2038      1.00000
    290      -5.1938      1.00000
    291      -5.1897      1.00000
    292      -5.1546      1.00000
    293      -5.1438      1.00000
    294      -5.0747      1.00000
    295      -5.0513      1.00000
    296      -5.0365      1.00000
    297      -4.9940      1.00000
    298      -4.9916      1.00000
    299      -4.9741      1.00000
    300      -4.9707      1.00000
    301      -4.9390      1.00000
    302      -4.9222      1.00000
    303      -4.9168      1.00000
    304      -4.8630      1.00000
    305      -4.8487      1.00000
    306      -4.8306      1.00000
    307      -4.7756      1.00000
    308      -4.7670      1.00000
    309      -4.7335      1.00000
    310      -4.7046      1.00000
    311      -4.6744      1.00000
    312      -4.6391      1.00000
    313      -4.6105      1.00000
    314      -4.5944      1.00000
    315      -4.5640      1.00000
    316      -4.5377      1.00000
    317      -4.5233      1.00000
    318      -4.5103      1.00000
    319      -4.4693      1.00000
    320      -4.4289      1.00000
    321      -4.4144      1.00000
    322      -4.3746      1.00000
    323      -4.3398      1.00000
    324      -4.3134      1.00000
    325      -4.2859      1.00000
    326      -4.2403      1.00000
    327      -4.2131      1.00000
    328      -4.1968      1.00000
    329      -4.1523      1.00000
    330      -4.1242      1.00000
    331      -4.1094      1.00000
    332      -4.0664      1.00000
    333      -4.0463      1.00000
    334      -4.0411      1.00000
    335      -3.9891      1.00000
    336      -3.9731      1.00000
    337      -3.9623      1.00000
    338      -3.9371      1.00000
    339      -3.9214      1.00000
    340      -3.9180      1.00000
    341      -3.9149      1.00000
    342      -3.8961      1.00000
    343      -3.8577      1.00000
    344      -3.8332      1.00000
    345      -3.8157      1.00000
    346      -3.7896      1.00000
    347      -3.7570      1.00000
    348      -3.7390      1.00000
    349      -3.7173      1.00000
    350      -3.7005      1.00000
    351      -3.6791      1.00000
    352      -3.6683      1.00000
    353      -3.6469      1.00000
    354      -3.6266      1.00000
    355      -3.5938      1.00000
    356      -3.5913      1.00000
    357      -3.5205      1.00000
    358      -3.4718      1.00000
    359      -3.4349      1.00000
    360      -3.4238      1.00000
    361      -3.3774      1.00000
    362      -3.3232      1.00000
    363      -3.2841      1.00000
    364      -3.2592      1.00000
    365      -3.2380      1.00000
    366      -3.1743      1.00000
    367      -3.1359      1.00000
    368      -3.1208      1.00000
    369      -3.0727      1.00000
    370      -3.0503      1.00000
    371      -3.0193      1.00000
    372      -2.9364      1.00000
    373      -2.8622      1.00000
    374      -2.8079      1.00000
    375      -2.7555      1.00000
    376      -2.7215      1.00000
    377      -2.6800      1.00000
    378      -2.6556      1.00000
    379      -2.6348      1.00000
    380      -2.5767      1.00000
    381      -2.4317      1.00000
    382      -2.3989      1.00000
    383      -2.3578      1.00000
    384      -2.2584      1.00000
    385      -2.2524      1.00000
    386      -0.1855      0.00000
    387       1.8141      0.00000
    388       3.2840      0.00000
    389       3.8118      0.00000
    390       4.0803      0.00000
    391       4.1575      0.00000
    392       4.6047      0.00000
    393       4.6802      0.00000
    394       4.8563      0.00000
    395       4.8986      0.00000
    396       4.9470      0.00000
    397       5.0010      0.00000
    398       5.1601      0.00000
    399       5.3628      0.00000
    400       5.3846      0.00000
    401       5.4800      0.00000
    402       5.5359      0.00000
    403       5.5640      0.00000
    404       5.6122      0.00000
    405       5.6588      0.00000
    406       5.7428      0.00000
    407       5.7656      0.00000
    408       5.7893      0.00000
    409       5.8845      0.00000
    410       6.0169      0.00000
    411       6.0582      0.00000
    412       6.1949      0.00000
    413       6.2447      0.00000
    414       6.3332      0.00000
    415       6.3884      0.00000
    416       6.4219      0.00000
    417       6.4221      0.00000
    418       6.4697      0.00000
    419       6.4899      0.00000
    420       6.5400      0.00000
    421       6.5554      0.00000
    422       6.6562      0.00000
    423       6.6723      0.00000
    424       6.6938      0.00000
    425       6.7195      0.00000
    426       6.7673      0.00000
    427       6.7914      0.00000
    428       6.8251      0.00000
    429       6.8734      0.00000
    430       6.9288      0.00000
    431       6.9423      0.00000
    432       6.9673      0.00000
    433       6.9811      0.00000
    434       6.9988      0.00000
    435       7.0244      0.00000
    436       7.0399      0.00000
    437       7.0867      0.00000
    438       7.1096      0.00000
    439       7.1488      0.00000
    440       7.1984      0.00000
    441       7.2191      0.00000
    442       7.2205      0.00000
    443       7.2880      0.00000
    444       7.3346      0.00000
    445       7.3486      0.00000
    446       7.3725      0.00000
    447       7.3782      0.00000
    448       7.4321      0.00000
    449       7.4637      0.00000
    450       7.5043      0.00000
    451       7.5431      0.00000
    452       7.5529      0.00000
    453       7.5941      0.00000
    454       7.5947      0.00000
    455       7.6054      0.00000
    456       7.6601      0.00000
    457       7.6773      0.00000
    458       7.6826      0.00000
    459       7.6912      0.00000
    460       7.7049      0.00000
    461       7.7316      0.00000
    462       7.7343      0.00000
    463       7.7537      0.00000
    464       7.7841      0.00000
    465       7.8145      0.00000
    466       7.8300      0.00000
    467       7.8839      0.00000
    468       7.8899      0.00000
    469       7.9289      0.00000
    470       7.9794      0.00000
    471       7.9996      0.00000
    472       8.0173      0.00000
    473       8.0383      0.00000
    474       8.0506      0.00000
    475       8.1063      0.00000
    476       8.1194      0.00000
    477       8.1573      0.00000
    478       8.1596      0.00000
    479       8.2293      0.00000
    480       8.2509      0.00000
    481       8.2684      0.00000
    482       8.3230      0.00000
    483       8.3359      0.00000
    484       8.3522      0.00000
    485       8.3978      0.00000
    486       8.4278      0.00000
    487       8.4461      0.00000
    488       8.4761      0.00000
    489       8.4913      0.00000
    490       8.5630      0.00000
    491       8.5731      0.00000
    492       8.6269      0.00000
    493       8.6535      0.00000
    494       8.6725      0.00000
    495       8.7088      0.00000
    496       8.7358      0.00000
    497       8.7592      0.00000
    498       8.7928      0.00000
    499       8.8135      0.00000
    500       8.8491      0.00000
    501       8.8658      0.00000
    502       8.9025      0.00000
    503       8.9291      0.00000
    504       8.9737      0.00000
    505       9.0259      0.00000
    506       9.0398      0.00000
    507       9.0625      0.00000
    508       9.0673      0.00000
    509       9.1252      0.00000
    510       9.1770      0.00000
    511       9.1826      0.00000
    512       9.2260      0.00000
    513       9.2515      0.00000
    514       9.2878      0.00000
    515       9.3112      0.00000
    516       9.3343      0.00000
    517       9.3959      0.00000
    518       9.4061      0.00000
    519       9.4186      0.00000
    520       9.4792      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
-79.640  16.936 -16.835   0.058   0.007  -0.021   0.050   0.006
 16.936   3.727  -6.518  -0.007  -0.002   0.001  -0.006  -0.002
-16.835  -6.518  15.662   0.015  -0.002   0.003   0.009  -0.003
  0.058  -0.007   0.015 -75.656  -0.296  -0.064 -65.929  -0.248
  0.007  -0.002  -0.002  -0.296 -76.454   0.234  -0.248 -66.597
 -0.021   0.001   0.003  -0.064   0.234 -76.384  -0.056   0.193
  0.050  -0.006   0.009 -65.929  -0.248  -0.056 -57.504  -0.208
  0.006  -0.002  -0.003  -0.248 -66.597   0.193  -0.208 -58.064
 -0.018   0.001   0.003  -0.056   0.193 -66.540  -0.048   0.159
  0.025  -0.011   0.004   6.979  -0.168  -0.025   3.668  -0.153
  0.008   0.003  -0.005  -0.168   6.533   0.151  -0.153   3.264
 -0.006   0.002  -0.004  -0.025   0.151   6.574  -0.022   0.140
 -0.070   0.010   0.004  -0.026   0.001   0.038  -0.025   0.001
 -0.316   0.073  -0.067   0.006   0.042   0.001   0.004   0.038
 -0.267   0.061  -0.069  -0.022   0.009   0.017  -0.019   0.009
  0.247  -0.068   0.090   0.001  -0.014   0.014   0.001  -0.013
 -0.388   0.088  -0.071  -0.043   0.004  -0.017  -0.038   0.004
  0.063  -0.002  -0.001   0.009  -0.005  -0.030   0.010  -0.004
  0.317  -0.042  -0.030  -0.008  -0.025  -0.005  -0.007  -0.023
  0.262  -0.039  -0.007   0.019  -0.004  -0.012   0.017  -0.005
 -0.261   0.047   0.034  -0.005   0.006  -0.013  -0.004   0.006
  0.393  -0.049  -0.052   0.029  -0.002   0.018   0.026  -0.002
 -0.053  -0.006  -0.011   0.008   0.006   0.020   0.011   0.006
 -0.296  -0.018  -0.058   0.007   0.009   0.006   0.008   0.005
 -0.238  -0.004  -0.055  -0.015  -0.003   0.004  -0.013  -0.003
  0.250   0.007   0.051   0.006   0.006   0.008   0.006   0.006
 -0.366  -0.027  -0.066  -0.015   0.000  -0.010  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.016  -0.011
 -0.003   0.000   0.010  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.005   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.002   0.011   0.030  -0.032   0.009   0.027
  0.001   0.000  -0.002  -0.006  -0.034  -0.014  -0.003  -0.031
  0.006   0.001  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.002   0.003   0.155   0.076   0.054   0.124   0.064
  0.001   0.003  -0.001  -0.040  -0.041   0.199  -0.029  -0.035
 -0.005  -0.004   0.002   0.085   0.097  -0.060   0.066   0.076
 -0.003  -0.004   0.000  -0.098   0.023  -0.082  -0.079   0.015
 -0.002   0.001  -0.004  -0.060  -0.258   0.205  -0.052  -0.212
 -0.003  -0.001  -0.000  -0.013   0.248   0.004  -0.007   0.205
 -0.009  -0.008  -0.004  -0.036   0.018   0.095  -0.031   0.015
 pseudopotential strength for first ion, spin component:           2
-79.552  16.692 -16.656   0.055   0.010  -0.034   0.048   0.009
 16.692   3.727  -6.582  -0.005  -0.003   0.007  -0.004  -0.003
-16.656  -6.582  15.551   0.014   0.002  -0.005   0.008   0.001
  0.055  -0.005   0.014 -75.302   0.036  -0.016 -65.628   0.037
  0.010  -0.003   0.002   0.036 -75.231  -0.050   0.037 -65.556
 -0.034   0.007  -0.005  -0.016  -0.050 -75.262  -0.011  -0.044
  0.048  -0.004   0.008 -65.628   0.037  -0.011 -57.248   0.035
  0.009  -0.003   0.001   0.037 -65.556  -0.044   0.035 -57.179
 -0.029   0.005  -0.005  -0.011  -0.044 -65.578  -0.007  -0.037
  0.022  -0.012   0.003   7.318  -0.040  -0.033   3.960  -0.046
  0.014   0.004  -0.008  -0.040   7.239  -0.016  -0.046   3.869
 -0.022   0.000  -0.005  -0.033  -0.016   7.190  -0.034  -0.013
 -0.014   0.016  -0.017  -0.033  -0.005   0.035  -0.030  -0.004
  0.055   0.015  -0.014   0.007   0.043  -0.005   0.006   0.038
  0.043  -0.002   0.003  -0.019   0.016   0.015  -0.016   0.014
 -0.066   0.015  -0.020  -0.005  -0.031   0.010  -0.004  -0.027
  0.040   0.026  -0.019  -0.041   0.001  -0.024  -0.036   0.002
  0.033  -0.009  -0.032   0.019   0.003  -0.025   0.017   0.003
  0.011  -0.017  -0.126  -0.010  -0.026   0.003  -0.009  -0.024
 -0.011  -0.009  -0.071   0.014  -0.013  -0.011   0.013  -0.012
  0.034   0.004   0.084   0.003   0.025  -0.009   0.003   0.021
  0.045  -0.024  -0.174   0.026   0.001   0.025   0.024   0.000
 -0.049  -0.016   0.017  -0.003  -0.003   0.015   0.000  -0.003
 -0.065  -0.029   0.065   0.012   0.011  -0.003   0.012   0.006
 -0.015  -0.005   0.041  -0.008   0.009   0.002  -0.006   0.008
 -0.015  -0.003  -0.036  -0.003  -0.017   0.004  -0.003  -0.014
 -0.109  -0.043   0.079  -0.010  -0.004  -0.017  -0.005  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.012   0.034
 -0.002   0.001   0.005   0.020  -0.033   0.072   0.020  -0.027
  0.003  -0.000  -0.007  -0.014   0.009  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.020  -0.044  -0.075  -0.013  -0.038
  0.000   0.000  -0.002  -0.033  -0.094   0.084  -0.026  -0.068
  0.001   0.001  -0.002   0.034   0.090   0.037   0.030   0.065
  0.006  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003   0.000  -0.019  -0.152  -0.054  -0.025  -0.136
  0.003  -0.002   0.003  -0.073   0.129  -0.218  -0.069   0.113
 -0.004  -0.002  -0.004   0.074  -0.001   0.108   0.066  -0.002
 -0.004  -0.002  -0.003   0.041   0.161   0.259   0.040   0.147
  0.000  -0.002   0.003   0.108   0.319  -0.295   0.098   0.283
 -0.003  -0.002   0.001  -0.154  -0.263  -0.125  -0.134  -0.241
 -0.009  -0.007  -0.004   0.015  -0.021   0.066   0.018  -0.020
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.887   0.002  -0.029  -0.081   0.004   0.031   0.087  -0.002  -0.000  -0.002  -0.000  -0.057  -0.127  -0.031   0.012
  0.005   0.002   0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.029  -0.001   2.691   0.465  -0.030  -0.737  -0.494   0.034   0.023   0.013  -0.001  -0.071  -0.049  -0.013   0.029
 -0.000  -0.081   0.000   0.465   3.951  -0.659  -0.494  -2.083   0.710   0.013   0.057  -0.018  -0.005   0.058  -0.001   0.013
 -0.001   0.004   0.000  -0.030  -0.659   3.818   0.034   0.710  -1.939  -0.001  -0.018   0.052   0.012  -0.007   0.014  -0.005
 -0.001   0.031   0.000  -0.737  -0.494   0.034   0.789   0.525  -0.039  -0.021  -0.013   0.001   0.078   0.053   0.014  -0.031
  0.000   0.087  -0.000  -0.494  -2.083   0.710   0.525   2.225  -0.763  -0.013  -0.058   0.019   0.006  -0.063   0.000  -0.013
  0.001  -0.002  -0.000   0.034   0.710  -1.939  -0.039  -0.763   2.068   0.001   0.019  -0.053  -0.013   0.008  -0.015   0.005
 -0.000  -0.000  -0.000   0.023   0.013  -0.001  -0.021  -0.013   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.002   0.000   0.013   0.057  -0.018  -0.013  -0.058   0.019   0.000   0.002  -0.000  -0.000   0.002   0.000  -0.000
 -0.000  -0.000   0.000  -0.001  -0.018   0.052   0.001   0.019  -0.053  -0.000  -0.000   0.001   0.000  -0.000   0.001   0.000
  0.000  -0.057  -0.000  -0.071  -0.005   0.012   0.078   0.006  -0.013  -0.003  -0.000   0.000   1.958   0.017   0.085  -0.183
 -0.001  -0.127   0.001  -0.049   0.058  -0.007   0.053  -0.063   0.008  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.055
 -0.001  -0.031   0.001  -0.013  -0.001   0.014   0.014   0.000  -0.015  -0.000   0.000   0.001   0.085  -0.029   1.931   0.214
  0.001   0.012  -0.001   0.029   0.013  -0.005  -0.031  -0.013   0.005   0.001  -0.000   0.000  -0.183   0.055   0.214   1.568
 -0.001  -0.178   0.001  -0.059   0.017   0.038   0.065  -0.018  -0.042  -0.002   0.001   0.001  -0.008  -0.016  -0.001  -0.010
 -0.001  -0.004   0.000   0.027   0.026  -0.006  -0.029  -0.028   0.006   0.001   0.001  -0.000  -0.048  -0.001  -0.009   0.014
 -0.002   0.046   0.000   0.001  -0.037   0.023  -0.001   0.040  -0.025   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.036   0.000  -0.012  -0.020   0.011   0.013   0.022  -0.012  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.022
  0.001  -0.070  -0.000   0.020   0.012   0.009  -0.021  -0.014  -0.010   0.001   0.000   0.000   0.014  -0.012  -0.023  -0.009
 -0.002   0.061   0.000   0.014   0.004  -0.029  -0.015  -0.005   0.032   0.000   0.000  -0.001  -0.003   0.010   0.008  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000   0.000  -0.005   0.003   0.000   0.005  -0.003   0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.002  -0.002  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.004  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001   0.000  -0.043  -0.032  -0.009   0.033   0.032   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.014  -0.000   0.020   0.034  -0.063  -0.017  -0.037   0.056   0.000   0.001  -0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.028  -0.042   0.024   0.022   0.036  -0.024  -0.001  -0.001   0.001  -0.003   0.002   0.000  -0.003
 -0.000   0.005  -0.000   0.021   0.005   0.009  -0.015  -0.010  -0.010   0.000   0.000   0.000  -0.000   0.001   0.000  -0.005
 -0.000  -0.008  -0.000   0.022   0.106  -0.063  -0.022  -0.100   0.060   0.001   0.003  -0.002   0.000  -0.001   0.002   0.002
 -0.000  -0.004  -0.000  -0.008  -0.085   0.032   0.015   0.077  -0.032  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.004
 -0.001   0.009   0.000  -0.003   0.007  -0.040   0.006  -0.008   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.002   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000   0.003  -0.002  -0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.009  -0.005  -0.002  -0.006   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.041  -0.001  -0.017  -0.011  -0.001   0.019   0.012   0.001  -0.001  -0.000  -0.000   0.066  -0.009  -0.069   0.156
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000  -0.017   0.000   0.007   0.003  -0.002  -0.002  -0.001   0.000   0.001   0.001  -0.000  -0.013   0.007   0.018  -0.035
 -0.000  -0.011   0.000   0.003   0.005  -0.002  -0.001   0.009  -0.005   0.001   0.002  -0.001  -0.017   0.000   0.017  -0.040
 -0.000  -0.001  -0.000  -0.002  -0.002  -0.002   0.000  -0.005   0.013  -0.000  -0.001   0.002  -0.008  -0.002   0.004  -0.013
 -0.000   0.019  -0.000  -0.002  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.014  -0.008  -0.020   0.038
  0.000   0.012  -0.000  -0.001   0.009  -0.005  -0.002  -0.026   0.013  -0.000  -0.000  -0.000   0.019  -0.000  -0.019   0.043
  0.000   0.001  -0.000   0.000  -0.005   0.013   0.001   0.013  -0.025  -0.000  -0.000  -0.000   0.008   0.002  -0.005   0.014
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.066  -0.000  -0.013  -0.017  -0.008   0.014   0.019   0.008  -0.000  -0.001  -0.000   0.077  -0.017  -0.086   0.187
 -0.000  -0.009   0.000   0.007   0.000  -0.002  -0.008  -0.000   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.044
 -0.000  -0.069   0.000   0.018   0.017   0.004  -0.020  -0.019  -0.005   0.001   0.001   0.000  -0.086   0.021   0.097  -0.212
  0.000   0.156  -0.001  -0.035  -0.040  -0.013   0.038   0.043   0.014  -0.001  -0.001  -0.000   0.187  -0.044  -0.212   0.462
  0.000   0.015   0.000   0.005  -0.004  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.010   0.000  -0.010   0.024
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.031
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.025   0.000   0.005   0.007   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.084
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.001   0.002
  0.000  -0.000   0.000   0.004   0.001  -0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.004  -0.003  -0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.001   0.002
  0.000  -0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.001  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.006  -0.004   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0087: real time      0.0087
    FORNL :  cpu time      0.2770: real time      0.2777
    STRESS:  cpu time      2.9366: real time      2.9439
    FORCOR:  cpu time      0.4544: real time      0.4556
    OFIELD:  cpu time      0.0002: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   964.18426   964.18426   964.18426
  Ewald    -962.80676   277.21422 -2488.08115  3054.78508 -1960.16052  2465.50885
  Hartree 21951.78221 23429.32591 20895.89625  2776.27017 -1849.08143  2270.12199
  E(xc)   -4578.41895 -4577.75959 -4576.86265     0.38177    -0.19031     0.45580
  Local  -36325.38902-39086.03766-33781.41798 -5832.85701  3819.15384 -4739.62062
  n-local   453.23735   445.01810   430.12006    -4.84429     8.97571     3.69505
  augment  3755.21166  3767.46991  3759.66174    -0.11545    -3.96741     4.23759
  Kinetic 14752.59432 14780.72851 14786.85758     4.80956   -13.39843     2.34286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.39508     0.14366    -9.64189    -1.57019     1.33146     6.74152
  in kB       7.01529     0.09695    -6.50698    -1.05967     0.89856     4.54962
  external pressure =        0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2374.07
      direct lattice vectors                 reciprocal lattice vectors
    13.781708742  0.053661904 -0.097493794     0.072398945  0.042000714  0.000359059
    -6.850155369 11.807277149  0.083403811    -0.000331036  0.084503478 -0.000283306
    -0.100282461  0.048412404 14.557461724     0.000486765 -0.000202858  0.068697322

  length of vectors
    13.782158049 13.650764757 14.557887628     0.083700634  0.084504601  0.068699346


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.302E+02 -.137E+03 0.422E+02   0.268E+02 0.138E+03 -.395E+02   0.326E+01 -.102E+01 -.259E+01
   -.171E+03 0.185E+03 -.131E+03   0.174E+03 -.178E+03 0.134E+03   -.363E+01 -.652E+01 -.276E+01
   -.243E+03 0.211E+03 -.160E+03   0.248E+03 -.203E+03 0.163E+03   -.517E+01 -.855E+01 -.368E+01
   0.241E+03 -.152E+03 0.129E+03   -.246E+03 0.145E+03 -.130E+03   0.560E+01 0.786E+01 0.161E+01
   0.862E+03 -.169E+03 0.621E+03   -.881E+03 0.167E+03 -.636E+03   0.185E+02 0.249E+01 0.152E+02
   0.242E+03 -.175E+03 0.185E+03   -.244E+03 0.167E+03 -.183E+03   0.184E+01 0.831E+01 -.149E+01
   0.371E+03 0.961E+02 0.125E+03   -.373E+03 -.103E+03 -.121E+03   0.270E+01 0.730E+01 -.353E+01
   -.230E+03 0.809E+02 -.204E+03   0.233E+03 -.758E+02 0.201E+03   -.321E+01 -.508E+01 0.311E+01
   -.277E+03 0.156E+03 -.285E+03   0.282E+03 -.150E+03 0.282E+03   -.444E+01 -.652E+01 0.267E+01
   -.204E+03 -.121E+03 0.156E+03   0.203E+03 0.119E+03 -.154E+03   0.111E+01 0.250E+01 -.178E+01
   0.285E+03 -.479E+02 0.168E+03   -.285E+03 0.479E+02 -.166E+03   0.332E-01 0.292E-01 -.145E+01
   -.121E+03 0.116E+03 0.249E+03   0.116E+03 -.120E+03 -.249E+03   0.538E+01 0.377E+01 0.591E+00
   -.300E+03 -.265E+02 -.925E+02   0.303E+03 0.254E+02 0.923E+02   -.381E+01 0.110E+01 0.144E+00
   0.101E+03 -.128E+03 -.138E+03   -.967E+02 0.131E+03 0.141E+03   -.416E+01 -.326E+01 -.242E+01
   0.212E+03 0.104E+03 -.114E+03   -.210E+03 -.102E+03 0.112E+03   -.227E+01 -.279E+01 0.134E+01
   -.974E+02 0.274E+03 0.157E+03   0.899E+02 -.272E+03 -.159E+03   0.736E+01 -.237E+01 0.186E+01
   -.172E+03 -.198E+03 0.201E+03   0.179E+03 0.194E+03 -.194E+03   -.636E+01 0.400E+01 -.717E+01
   -.276E+03 -.947E+02 0.276E+03   0.281E+03 0.938E+02 -.269E+03   -.567E+01 0.754E+00 -.765E+01
   -.622E+01 0.374E+03 0.233E+03   0.554E+01 -.368E+03 -.234E+03   0.841E+00 -.615E+01 0.116E+01
   0.208E+02 -.327E+03 -.209E+03   -.188E+02 0.320E+03 0.211E+03   -.187E+01 0.725E+01 -.166E+01
   0.256E+03 0.142E+03 -.243E+03   -.257E+03 -.141E+03 0.236E+03   0.158E+01 -.137E+01 0.691E+01
   -.495E+02 -.319E+03 -.266E+03   0.538E+02 0.316E+03 0.272E+03   -.441E+01 0.299E+01 -.499E+01
   0.232E+03 0.226E+03 -.290E+03   -.233E+03 -.222E+03 0.285E+03   0.934E+00 -.483E+01 0.480E+01
   0.952E+01 -.902E+02 -.744E+02   -.965E+01 0.905E+02 0.749E+02   -.598E+01 -.130E+01 -.866E+00
   -.605E+01 -.124E+03 -.108E+03   0.664E+01 0.122E+03 0.112E+03   0.874E+00 -.601E+00 -.466E+01
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 -----------------------------------------------------------------------------------------------
   0.306E+02 -.246E+01 0.380E+02   -.134E-11 -.284E-12 0.242E-12   -.307E+02 0.186E+01 -.378E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07110      6.40451      3.66206        -0.210479     -0.007296      0.147240
      1.42303      5.22415     11.29250         0.006168      0.283081      0.073636
      8.38883      1.27927      6.35182        -0.463636     -0.827109     -0.334926
     -1.62064     10.64008      8.13818         0.726063      0.954579      0.544844
      3.75129      6.65748      1.72215         0.072899      0.185617     -0.014738
     -3.13406      7.94940      8.02100        -0.033424      0.332772      0.457329
      3.79829      4.08608      3.33001         0.487880     -0.067887      0.528156
      2.99066      7.84187     11.34518        -0.198496      0.052801      0.147523
      9.92062      3.88234      6.40523        -0.144902     -0.335650     -0.112645
     -3.80525     11.83124     13.08175         0.035776     -0.299607     -0.028394
     -1.64579      2.73838     12.99296        -0.309296      0.015121      0.178397
      5.30221      9.22288     12.94752        -0.068608      0.141261      0.389149
      8.48051      9.15394      1.56159        -0.232018     -0.037536     -0.094066
      1.55835      2.76198      1.46926         0.137804     -0.068136      0.161558
      3.81177     11.83820      1.58032         0.129951     -0.288061     -0.056127
     -1.59641      5.27208      8.15834        -0.063316      0.021191      0.136630
      3.06225      7.84088      8.22490         0.125158     -0.040467      0.243564
     10.10341      3.85359      3.36013        -0.030845     -0.091374     -0.343728
      5.31805      1.37302      3.28760         0.164282     -0.007052      0.151611
      1.45505     10.58941     11.23679         0.124784     -0.033684     -0.140479
     -3.21551      8.00236     11.15863        -0.054164      0.097533      0.156248
      8.35014      6.64034      6.21764        -0.033004      0.106226      0.061742
      3.79352      4.15525      6.49576         0.076805     -0.007813     -0.195725
     -1.43660      2.64398      1.63399        -5.814904     -0.910576     -0.324131
     -1.61763     10.74664     11.26338         1.424578     -2.236972     -0.656845
     -1.59805      5.29470     11.34888         0.442268     -0.016364     -0.160365
      5.32066      1.33106      6.40487        -0.197815      0.336930     -0.084884
      5.44194      9.16147      1.63406        -1.060968      1.152913     -2.312251
      5.30881      6.81769      6.52578        -0.937621     -0.424285      0.811813
     -3.72278     11.81310      1.53786         0.901866     -2.666630      1.557810
      1.44328      5.15942      8.12844         2.599668     -0.172989      0.647383
      1.44854     10.56804      8.09285        -1.379197      3.551103      2.001884
      8.40146      1.29236      3.20669        -0.904562     -2.951621     -0.382473
      8.34269      9.21592     12.88938         0.287051     -1.036265      1.632449
      8.52252      6.54532      3.00936         1.796807      2.563210     -0.659050
     10.56382      0.12963     12.88119        -0.731256     -1.394348      1.516273
      1.40703      2.73868     12.93889        -0.590747      1.609658     -0.611373
     11.82542      1.24563      1.82629         0.909054      1.500353     -0.133129
     -2.07166      9.29801     11.50773         0.330480      1.190610     -0.098686
     -0.09784      5.48451     11.81738        -0.349950     -0.025910     -0.023809
     -1.88663      6.94704      7.93584         0.123418     -0.106067     -0.029775
      1.93046      6.56854      7.79336        -0.238929     -0.231247     -0.015415
      6.81850      1.50427      6.77458        -0.014472      0.018287      0.001581
      4.81278     10.89888     12.74258         0.003844      0.150955     -0.149227
      6.82050      9.36331      2.16638         1.234090      0.048572      0.539464
     -4.97536     10.58896     12.73838         0.371613      0.895023     -0.153363
      8.82580      2.67161      2.89641         0.666482      1.963901     -0.239925
      4.85818      5.41285      7.04067         0.236033      0.555387     -0.187926
      5.00949      3.04054      3.19401        -0.172748      0.248431     -0.030550
      1.81231      8.94406     11.41196         0.091815     -0.147967      0.000282
     -0.05351     10.38674      7.71359        -0.119909     -0.111271     -0.074328
      8.74235      4.97279      6.31921         0.042921     -0.073480     -0.036780
     -0.00919      2.38096     12.49231         0.300648     -0.068020      0.063471
      2.08692      1.07315      1.42236        -1.285229      1.665486     -0.104261
      7.29100      6.16737      2.23344        -0.937482     -0.457330     -0.430916
     11.41672      3.70135      2.26071         1.000790     -0.755691     -0.686588
     -2.49792     11.74414     11.92040        -1.157102      1.111054      0.867029
     -2.18589      4.18300     12.19908        -0.042809     -0.134173      0.056356
     11.06589      4.22383      7.43993         0.066252      0.034366      0.002285
      4.47146      7.89155      7.23962         0.185892     -0.148391     -0.207556
      4.76085      0.22885      7.33181         0.002555     -0.096133      0.025496
      4.17875      8.11982     12.36372        -0.019192     -0.080909     -0.088925
      4.83091      7.88766      2.24536        -0.473235     -1.167263      0.461569
      4.26385      0.33345      2.42906        -0.705359     -0.165608     -0.619250
     -4.26250      7.66961      6.93386        -0.152532     -0.102124     -0.149704
      1.95789      3.84075     11.95312        -0.153884     -0.931990      0.689991
      2.58217      3.78114      2.36397        -0.553433     -0.257088     -0.420302
      2.48364     11.64926     12.12556         0.048382      0.099941      0.016724
      9.20735      7.84196      2.40663        -0.766229     -1.964633      0.997956
      1.98699     11.66786      7.12685        -0.046163     -0.257278      0.118029
      2.42418      4.10579      7.57385        -0.848317      0.608947      0.441948
     -4.51813      8.16332     12.30513        -0.056739      0.079571     -0.054438
      9.28814      0.22400      2.53212        -0.817590      0.844392      0.673771
     -0.07928      2.77502      2.10996         4.350315      0.385828      1.048554
     -0.17748     10.94426     11.71352        -0.857097      0.036478      0.009460
     -2.31763      6.58159     11.63870        -0.091197      0.034893     -0.005447
      0.07222      4.90873      7.65481        -1.716003     -0.211294     -0.511106
      2.16884      9.34156      7.85286         1.530977     -2.642552     -0.463768
      4.59906      2.60746      6.73327         0.265278     -0.478758     -0.073940
      6.93562      9.05222     12.36933        -0.398304      0.000725     -0.307170
      4.52165     10.31143      2.01646         0.198576     -0.318460      0.052980
      2.33153      1.58447     12.78281         0.625542     -0.851329     -0.020063
      9.58218      5.48811      3.08056         0.209916     -0.441167      0.139545
      6.76391      7.00637      6.88008         0.697438      0.039707      0.029232
      6.94837      1.02361      2.78911         0.973174      0.237014      0.204564
     -2.52484      9.48184      7.68170        -0.722214     -1.088935     -0.231301
      2.33651      6.39802     11.80364         0.038878      0.054114     -0.017037
      4.42976      5.55185      2.75065         0.100562      0.081910      0.043224
     11.07581      1.48299     12.49703         0.564375      1.263028     -0.287024
     -4.37987     10.49128      2.04148         0.784088      1.755281     -0.417468
      9.22461      2.44577      6.92777         0.579157      0.907110      0.149517
     -1.56387      2.92661      0.14244         0.242534      0.042091     -0.189096
     -1.66877     11.02871      9.72147        -0.072599     -0.018355     -0.145991
     -1.56260      4.90924      9.89383        -0.010447      0.037575      0.085934
      3.52015      7.69444      9.84888        -0.046744      0.048474     -0.326135
      5.20331      0.85529      4.97678        -0.014985      0.068094      0.243139
      5.47571      8.94486      0.11419        -0.018908      0.082667      1.266207
     -3.11730     11.59070      0.15419         0.052632      0.139978     -0.561125
     10.52550      3.52929      4.95387        -0.074738      0.021102      0.424558
      5.01232      6.96358      5.04888         0.074354     -0.022010     -0.593922
     -3.70185      8.03549      9.53851         0.051723     -0.040426     -0.552082
      1.47581      4.97970      9.70206        -0.100694      0.064614     -0.730812
      3.36277      4.31114      4.84729        -0.002457     -0.017573     -0.128262
     10.12498      0.10712     14.38603         0.249473      0.080767     -1.321433
      8.37378      8.92640     14.42353        -0.039586      0.233461     -1.459277
      8.48752      1.00310      4.75127         0.029035      0.169092      0.090716
      1.53052     11.11547      9.54180        -0.036195     -0.610862     -1.694407
      1.41776      3.33113     14.34131        -0.017784     -0.162239     -0.008948
      7.96728      6.90096      4.43369        -0.181589     -0.095019      0.204050
 -----------------------------------------------------------------------------------
    total drift:                               -0.079350     -0.597183      0.223105


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.10911375 eV

  energy  without entropy=    -1006.10911375  energy(sigma->0) =    -1006.10911375
 
 d Force =-0.8603103E+00[-0.219E+01, 0.473E+00]  d Energy =-0.8525580E+00-0.775E-02
 d Force = 0.1795074E+02[ 0.104E+02, 0.255E+02]  d Ewald  = 0.1383931E+02 0.411E+01


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


    POTLOK:  cpu time      2.3608: real time      2.3665


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


 stress matrix after NEB project (eV)
     10.39508     -1.56769      6.74152
     -1.57019      0.14366      1.33175
      6.74442      1.33146     -9.64189
  FORCES: max atom, RMS     5.894686    1.419310
  FORCE total and by dimension   14.818029    5.814904
  Stress total and by dimension   17.333469   10.395084
 Steepest descent step on ions:
 trial-energy change:    0.852558  1 .order    0.868896   -0.480218    2.218010
  (g-gl).g = 0.480E+00      g.g   = 0.480E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.473E+00   g(Stress)= 0.695E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.18342  (harmonic =   0.17798) maximal distance =0.01023618
 next E    = -1007.005813   (d E  =  -0.04414)


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


    WAVPRE:  cpu time      0.0217: real time      0.0219
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45411.86 KBytes
  max/ min on nodes  :       1646.34        980.04

    ORTHCH:  cpu time      0.1723: real time      0.1728
    POTLOK:  cpu time      2.3274: real time      2.3330
    EDDIAG:  cpu time      0.5035: real time      0.5048
     LOOP+:  cpu time    372.3981: real time    373.3524


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




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


    TRIAL :  cpu time      2.8188: real time      2.8258
    CORREC:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8294: real time      2.8364

 eigenvalue-minimisations  :  2870
 total energy-change (2. order) :-0.5669750E+00  (-0.6902593E+01)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1524240 magnetization       0.6373124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66320.32557871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90560970
  PAW double counting   =     84457.34391252   -91894.21303572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21838.95398295
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.67608077 eV

  energy without entropy =    -1006.67608077  energy(sigma->0) =    -1006.67608077


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




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


    TRIAL :  cpu time      3.5024: real time      3.5112
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5041: real time      3.5128

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.4985937E+00  (-0.4985886E+00)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1524240 magnetization       0.6373124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66320.32557871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90560970
  PAW double counting   =     84457.34391252   -91894.21303572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21839.45257661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.17467442 eV

  energy without entropy =    -1007.17467442  energy(sigma->0) =    -1007.17467442


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




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


    TRIAL :  cpu time      3.3529: real time      3.3612
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3537: real time      3.3626

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.1415094E-01  (-0.1415089E-01)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1524240 magnetization       0.6373124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66320.32557871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90560970
  PAW double counting   =     84457.34391252   -91894.21303572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21839.46672754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.18882536 eV

  energy without entropy =    -1007.18882536  energy(sigma->0) =    -1007.18882536


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




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


    TRIAL :  cpu time      3.4981: real time      3.5068
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4992: real time      3.5081

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.1942412E-02  (-0.1942409E-02)
 number of electron     771.0000048 magnetization       1.0000001
 augmentation part      164.1524240 magnetization       0.6373124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66320.32557871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90560970
  PAW double counting   =     84457.34391252   -91894.21303572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21839.46866996
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.19076777 eV

  energy without entropy =    -1007.19076777  energy(sigma->0) =    -1007.19076777


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




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


    TRIAL :  cpu time      3.3376: real time      3.3476
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      3.4891: real time      3.4999

 eigenvalue-minimisations  :  3580
 total energy-change (2. order) :-0.2174498E-03  (-0.2174491E-03)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1999359 magnetization       0.6350117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66320.32557871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90560970
  PAW double counting   =     84457.34391252   -91894.21303572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21839.46888740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.19098522 eV

  energy without entropy =    -1007.19098522  energy(sigma->0) =    -1007.19098522


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




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


    POTLOK:  cpu time      0.4949: real time      0.4963
    SETDIJ:  cpu time      1.7721: real time      1.7768
    TRIAL :  cpu time      1.8850: real time      1.8908
    CORREC:  cpu time      3.2088: real time      3.2181
    CHARGE:  cpu time      0.1628: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      7.5246: real time      7.5464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3764371E+00  (-0.2589256E-01)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.2373684 magnetization       0.6362442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66274.37432124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93475146
  PAW double counting   =     84579.66066913   -92019.75226541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.85037643
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.81454807 eV

  energy without entropy =    -1006.81454807  energy(sigma->0) =    -1006.81454807


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




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


    POTLOK:  cpu time      0.4800: real time      0.4813
    SETDIJ:  cpu time      1.8498: real time      1.8549
    TRIAL :  cpu time      1.8761: real time      1.8818
    CORREC:  cpu time      3.2479: real time      3.2572
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6067: real time      7.6288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2593242E-01  (-0.9964738E-01)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.2285359 magnetization       0.6356096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66284.52298394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.48018421
  PAW double counting   =     84576.23415006   -92019.54034802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.05847722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.84048049 eV

  energy without entropy =    -1006.84048049  energy(sigma->0) =    -1006.84048049


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




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


    POTLOK:  cpu time      0.4610: real time      0.4625
    SETDIJ:  cpu time      1.8547: real time      1.8597
    TRIAL :  cpu time      1.9013: real time      1.9071
    CORREC:  cpu time      3.2252: real time      3.2344
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.5959: real time      7.6180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9963768E-01  (-0.1716475E-01)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.2622011 magnetization       0.6359321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66297.77384927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.69826667
  PAW double counting   =     84528.53970651   -91967.23653160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.73470490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.94011817 eV

  energy without entropy =    -1006.94011817  energy(sigma->0) =    -1006.94011817


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




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


    POTLOK:  cpu time      0.4506: real time      0.4517
    SETDIJ:  cpu time      1.9376: real time      1.9423
    TRIAL :  cpu time      1.9497: real time      1.9548
    CORREC:  cpu time      3.3164: real time      3.3247
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.8172: real time      7.8371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1725058E-01  (-0.9135800E-02)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.2912876 magnetization       0.6360896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66298.14180255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.73887842
  PAW double counting   =     84523.73493111   -91963.00696022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.84940992
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.95736876 eV

  energy without entropy =    -1006.95736876  energy(sigma->0) =    -1006.95736876


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




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


    POTLOK:  cpu time      0.4728: real time      0.4739
    SETDIJ:  cpu time      1.8562: real time      1.8607
    TRIAL :  cpu time      1.9095: real time      1.9145
    CORREC:  cpu time      3.3492: real time      3.3575
    CHARGE:  cpu time      0.1661: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      7.7546: real time      7.7744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9124307E-02  (-0.1065326E-01)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.2966324 magnetization       0.6355615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66298.47571443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.74308238
  PAW double counting   =     84524.50806394   -91965.14632375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.16259561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.96649306 eV

  energy without entropy =    -1006.96649306  energy(sigma->0) =    -1006.96649306


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




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


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      1.9162: real time      1.9208
    TRIAL :  cpu time      2.0219: real time      2.0271
    CORREC:  cpu time      3.2252: real time      3.2333
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.7737: real time      7.7934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055754E-01  (-0.7089769E-02)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.2444769 magnetization       0.6357011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66295.40288436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.60051319
  PAW double counting   =     84525.39132241   -91965.81678275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.31621351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.97705060 eV

  energy without entropy =    -1006.97705060  energy(sigma->0) =    -1006.97705060


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




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


    POTLOK:  cpu time      0.4485: real time      0.4496
    SETDIJ:  cpu time      1.8641: real time      1.8685
    TRIAL :  cpu time      1.9836: real time      1.9887
    CORREC:  cpu time      3.3563: real time      3.3646
    CHARGE:  cpu time      0.1545: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.8078: real time      7.8277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7032173E-02  (-0.7951358E-02)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1985499 magnetization       0.6372240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66291.48931470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.40169427
  PAW double counting   =     84528.22829286   -91966.30297188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.38877773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.98408277 eV

  energy without entropy =    -1006.98408277  energy(sigma->0) =    -1006.98408277


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




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


    POTLOK:  cpu time      0.4487: real time      0.4497
    SETDIJ:  cpu time      1.8674: real time      1.8718
    TRIAL :  cpu time      1.9859: real time      1.9910
    CORREC:  cpu time      3.2627: real time      3.2708
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.7344: real time      7.7537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7701169E-02  (-0.3023964E-02)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1827634 magnetization       0.6372194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66291.52451938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.34391449
  PAW double counting   =     84536.25809994   -91973.94332650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.69294689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.99178394 eV

  energy without entropy =    -1006.99178394  energy(sigma->0) =    -1006.99178394


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




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


    POTLOK:  cpu time      0.4942: real time      0.4955
    SETDIJ:  cpu time      1.8644: real time      1.8689
    TRIAL :  cpu time      1.9222: real time      1.9272
    CORREC:  cpu time      3.2856: real time      3.2938
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.7199: real time      7.7395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3022054E-02  (-0.2636806E-02)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1813941 magnetization       0.6367634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66290.81434706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.30054828
  PAW double counting   =     84537.52752363   -91975.00029508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.57523017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.99480600 eV

  energy without entropy =    -1006.99480600  energy(sigma->0) =    -1006.99480600


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




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


    POTLOK:  cpu time      0.4494: real time      0.4505
    SETDIJ:  cpu time      1.9093: real time      1.9139
    TRIAL :  cpu time      1.9613: real time      1.9664
    CORREC:  cpu time      3.2366: real time      3.2447
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.7095: real time      7.7289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2674564E-02  (-0.2815824E-02)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1959271 magnetization       0.6364138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66290.41418195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.28472061
  PAW double counting   =     84536.53072797   -91974.38912812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.57661348
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.99748056 eV

  energy without entropy =    -1006.99748056  energy(sigma->0) =    -1006.99748056


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




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


    POTLOK:  cpu time      0.4477: real time      0.4488
    SETDIJ:  cpu time      1.9166: real time      1.9212
    TRIAL :  cpu time      1.8844: real time      1.8893
    CORREC:  cpu time      3.2256: real time      3.2337
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.6271: real time      7.6462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2844644E-02  (-0.1266539E-02)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1948923 magnetization       0.6358836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66291.65766354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.34603716
  PAW double counting   =     84535.02544954   -91974.34372715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.93741561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00032520 eV

  energy without entropy =    -1007.00032520  energy(sigma->0) =    -1007.00032520


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




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


    POTLOK:  cpu time      0.4701: real time      0.4712
    SETDIJ:  cpu time      1.9817: real time      1.9864
    TRIAL :  cpu time      1.9547: real time      1.9598
    CORREC:  cpu time      3.2805: real time      3.2887
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.8395: real time      7.8595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309194E-02  (-0.1335582E-02)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1889650 magnetization       0.6352566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66291.43908343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.35040329
  PAW double counting   =     84532.17952764   -91971.27017478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.38930152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00163440 eV

  energy without entropy =    -1007.00163440  energy(sigma->0) =    -1007.00163440


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




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


    POTLOK:  cpu time      0.4506: real time      0.4517
    SETDIJ:  cpu time      1.8817: real time      1.8862
    TRIAL :  cpu time      1.9567: real time      1.9617
    CORREC:  cpu time      3.2686: real time      3.2767
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.7118: real time      7.7310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1323910E-02  (-0.8401919E-03)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1841448 magnetization       0.6348909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66292.21745949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.40174370
  PAW double counting   =     84528.40500085   -91966.83976269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.31947508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00295831 eV

  energy without entropy =    -1007.00295831  energy(sigma->0) =    -1007.00295831


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




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


    POTLOK:  cpu time      0.4519: real time      0.4530
    SETDIJ:  cpu time      1.8626: real time      1.8670
    TRIAL :  cpu time      1.9838: real time      1.9890
    CORREC:  cpu time      3.2220: real time      3.2300
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6730: real time      7.6925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8339650E-03  (-0.3479666E-03)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1812903 magnetization       0.6348722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66292.92427913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.44474079
  PAW double counting   =     84526.02192594   -91963.94725011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.16592417
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00379227 eV

  energy without entropy =    -1007.00379227  energy(sigma->0) =    -1007.00379227


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




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


    POTLOK:  cpu time      0.4537: real time      0.4548
    SETDIJ:  cpu time      1.9081: real time      1.9127
    TRIAL :  cpu time      2.0159: real time      2.0211
    CORREC:  cpu time      3.2466: real time      3.2548
    CHARGE:  cpu time      0.1687: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time      7.7938: real time      7.8138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3404422E-03  (-0.2595127E-03)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1821959 magnetization       0.6353132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66293.05645847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.45806364
  PAW double counting   =     84524.91239871   -91962.50342122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.38170978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00413271 eV

  energy without entropy =    -1007.00413271  energy(sigma->0) =    -1007.00413271


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




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


    POTLOK:  cpu time      0.5340: real time      0.5353
    SETDIJ:  cpu time      1.8449: real time      1.8494
    TRIAL :  cpu time      1.9227: real time      1.9277
    CORREC:  cpu time      3.3319: real time      3.3402
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.7868: real time      7.8067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2702539E-03  (-0.2446098E-03)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1842382 magnetization       0.6359331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66293.50343482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.48257374
  PAW double counting   =     84524.63846891   -91962.22874852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.96025670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00440297 eV

  energy without entropy =    -1007.00440297  energy(sigma->0) =    -1007.00440297


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




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


    POTLOK:  cpu time      0.4504: real time      0.4515
    SETDIJ:  cpu time      1.8622: real time      1.8667
    TRIAL :  cpu time      2.0149: real time      2.0201
    CORREC:  cpu time      3.2697: real time      3.2779
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.7519: real time      7.7716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2672728E-03  (-0.9088156E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1838132 magnetization       0.6358910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66293.93168832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.50584135
  PAW double counting   =     84524.72676558   -91962.40063564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.47194763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00467024 eV

  energy without entropy =    -1007.00467024  energy(sigma->0) =    -1007.00467024


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




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


    POTLOK:  cpu time      0.4619: real time      0.4631
    SETDIJ:  cpu time      1.8692: real time      1.8736
    TRIAL :  cpu time      1.8872: real time      1.8921
    CORREC:  cpu time      3.2259: real time      3.2340
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.5996: real time      7.6187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9121254E-04  (-0.1128060E-03)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1850018 magnetization       0.6359415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66293.81559690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.50121786
  PAW double counting   =     84524.85155049   -91962.48008784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.62883947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00476145 eV

  energy without entropy =    -1007.00476145  energy(sigma->0) =    -1007.00476145


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




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


    POTLOK:  cpu time      0.4626: real time      0.4638
    SETDIJ:  cpu time      1.8749: real time      1.8793
    TRIAL :  cpu time      1.8889: real time      1.8938
    CORREC:  cpu time      3.2903: real time      3.2985
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.6782: real time      7.6974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1263028E-03  (-0.1107324E-03)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1849251 magnetization       0.6359128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66293.97576937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.50675964
  PAW double counting   =     84525.61987452   -91963.37403913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.34870783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00488776 eV

  energy without entropy =    -1007.00488776  energy(sigma->0) =    -1007.00488776


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




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


    POTLOK:  cpu time      0.5221: real time      0.5234
    SETDIJ:  cpu time      1.8749: real time      1.8794
    TRIAL :  cpu time      1.9231: real time      1.9281
    CORREC:  cpu time      3.2918: real time      3.3000
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.7649: real time      7.7846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1279955E-03  (-0.3773061E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1844581 magnetization       0.6359274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.00133619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.50649311
  PAW double counting   =     84526.35443575   -91964.13215449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.29944834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00501575 eV

  energy without entropy =    -1007.00501575  energy(sigma->0) =    -1007.00501575


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




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


    POTLOK:  cpu time      0.4541: real time      0.4552
    SETDIJ:  cpu time      1.8621: real time      1.8665
    TRIAL :  cpu time      1.9482: real time      1.9533
    CORREC:  cpu time      3.2373: real time      3.2453
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.6611: real time      7.6804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3764051E-04  (-0.4434385E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1835430 magnetization       0.6359554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66293.99661577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.50592551
  PAW double counting   =     84526.41158960   -91964.16151512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.33143201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00505339 eV

  energy without entropy =    -1007.00505339  energy(sigma->0) =    -1007.00505339


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




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


    POTLOK:  cpu time      0.4752: real time      0.4764
    SETDIJ:  cpu time      1.9062: real time      1.9108
    TRIAL :  cpu time      1.8901: real time      1.8950
    CORREC:  cpu time      3.2789: real time      3.2871
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.7117: real time      7.7313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4714285E-04  (-0.5722937E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1822668 magnetization       0.6359242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.01922904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.50594166
  PAW double counting   =     84526.59127458   -91964.29377188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.35631027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00510053 eV

  energy without entropy =    -1007.00510053  energy(sigma->0) =    -1007.00510053


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




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


    POTLOK:  cpu time      0.5270: real time      0.5283
    SETDIJ:  cpu time      1.8615: real time      1.8660
    TRIAL :  cpu time      1.8949: real time      1.8998
    CORREC:  cpu time      3.2198: real time      3.2278
    CHARGE:  cpu time      0.1779: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      7.6824: real time      7.7017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6687609E-04  (-0.5959129E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1809900 magnetization       0.6357756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.06411924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.50662646
  PAW double counting   =     84526.89790259   -91964.53705041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.37552122
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00516741 eV

  energy without entropy =    -1007.00516741  energy(sigma->0) =    -1007.00516741


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




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


    POTLOK:  cpu time      0.4651: real time      0.4687
    SETDIJ:  cpu time      1.8624: real time      1.8668
    TRIAL :  cpu time      2.0122: real time      2.0175
    CORREC:  cpu time      3.2980: real time      3.3062
    CHARGE:  cpu time      0.1854: real time      0.1858
    --------------------------------------------
      LOOP:  cpu time      7.8238: real time      7.8463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7123912E-04  (-0.2163305E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1812668 magnetization       0.6357565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.07016348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.50632397
  PAW double counting   =     84527.21565341   -91964.78245881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.44158814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00523865 eV

  energy without entropy =    -1007.00523865  energy(sigma->0) =    -1007.00523865


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




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


    POTLOK:  cpu time      0.4569: real time      0.4581
    SETDIJ:  cpu time      1.9054: real time      1.9100
    TRIAL :  cpu time      1.9676: real time      1.9728
    CORREC:  cpu time     13.0271: real time     13.0596
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time     17.5105: real time     17.5543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2175810E-04  (-0.2226063E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1812147 magnetization       0.6356655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.10880727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.50797255
  PAW double counting   =     84527.28394652   -91964.87679870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.37856792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00526041 eV

  energy without entropy =    -1007.00526041  energy(sigma->0) =    -1007.00526041


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




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


    POTLOK:  cpu time      0.4560: real time      0.4571
    SETDIJ:  cpu time      1.8452: real time      1.8496
    TRIAL :  cpu time      1.9917: real time      1.9969
    CORREC:  cpu time      3.3740: real time      3.3824
    CHARGE:  cpu time      0.1708: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      7.8388: real time      7.8585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3137735E-04  (-0.9279122E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1817315 magnetization       0.6357500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.04013834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.50611574
  PAW double counting   =     84527.51228134   -91965.09633646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.45414571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00522903 eV

  energy without entropy =    -1007.00522903  energy(sigma->0) =    -1007.00522903


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




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


    POTLOK:  cpu time      0.4787: real time      0.4799
    SETDIJ:  cpu time      1.8545: real time      1.8589
    TRIAL :  cpu time      1.8996: real time      1.9045
    CORREC:  cpu time      3.3435: real time      3.3518
    CHARGE:  cpu time      0.1632: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time      7.7406: real time      7.7602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8886291E-04  (-0.2141125E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1808195 magnetization       0.6357502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.22359731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.51277207
  PAW double counting   =     84527.70962454   -91965.36838145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.20273015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00531789 eV

  energy without entropy =    -1007.00531789  energy(sigma->0) =    -1007.00531789


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




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


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      1.8630: real time      1.8675
    TRIAL :  cpu time      1.9415: real time      1.9466
    CORREC:  cpu time      3.2590: real time      3.2671
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.6745: real time      7.6938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1948493E-04  (-0.9705776E-05)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1805855 magnetization       0.6357523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.14115278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.50929292
  PAW double counting   =     84527.65014193   -91965.23952567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.35108819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00533738 eV

  energy without entropy =    -1007.00533738  energy(sigma->0) =    -1007.00533738


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




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


    POTLOK:  cpu time      0.4476: real time      0.4486
    SETDIJ:  cpu time      1.8645: real time      1.8690
    TRIAL :  cpu time      1.9471: real time      1.9521
    CORREC:  cpu time      3.3387: real time      3.3471
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.7511: real time      7.7707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9382711E-05  (-0.1476698E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1794706 magnetization       0.6357447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.19601932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.51124957
  PAW double counting   =     84527.73233502   -91965.32454964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.29535681
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00534676 eV

  energy without entropy =    -1007.00534676  energy(sigma->0) =    -1007.00534676


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




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


    POTLOK:  cpu time      0.4556: real time      0.4567
    SETDIJ:  cpu time      1.8588: real time      1.8645
    TRIAL :  cpu time      2.0370: real time      2.0453
    CORREC:  cpu time      3.2557: real time      3.2648
    CHARGE:  cpu time      0.1714: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      7.7797: real time      7.8047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1651442E-04  (-0.1770136E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1778357 magnetization       0.6357322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.22523116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.51225884
  PAW double counting   =     84527.84802123   -91965.39232291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.31508370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00536328 eV

  energy without entropy =    -1007.00536328  energy(sigma->0) =    -1007.00536328


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




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


    POTLOK:  cpu time      0.4899: real time      0.4913
    SETDIJ:  cpu time      1.8490: real time      1.8541
    TRIAL :  cpu time      1.9113: real time      1.9170
    CORREC:  cpu time      3.2534: real time      3.2626
    CHARGE:  cpu time      0.1524: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.6569: real time      7.6793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1915485E-04  (-0.2345368E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1768940 magnetization       0.6357398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.17166340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.51036728
  PAW double counting   =     84527.92843493   -91965.37719324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.46232240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00538243 eV

  energy without entropy =    -1007.00538243  energy(sigma->0) =    -1007.00538243


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




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


    POTLOK:  cpu time      0.4537: real time      0.4548
    SETDIJ:  cpu time      1.8801: real time      1.8853
    TRIAL :  cpu time      1.9798: real time      1.9857
    CORREC:  cpu time      3.2366: real time      3.2460
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.7040: real time      7.7260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2344290E-04  (-0.1513668E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1755908 magnetization       0.6356855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.31508451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.51643375
  PAW double counting   =     84528.28616258   -91965.72980852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.33010358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00540587 eV

  energy without entropy =    -1007.00540587  energy(sigma->0) =    -1007.00540587


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4552
    SETDIJ:  cpu time      1.8602: real time      1.8654
    TRIAL :  cpu time      1.8843: real time      1.8900
    CORREC:  cpu time      3.2473: real time      3.2565
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.6018: real time      7.6238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1499157E-04  (-0.9149389E-05)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1750300 magnetization       0.6356556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.30132146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.51637947
  PAW double counting   =     84528.47035950   -91965.84884380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.40898898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00542086 eV

  energy without entropy =    -1007.00542086  energy(sigma->0) =    -1007.00542086


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4509
    SETDIJ:  cpu time      1.8679: real time      1.8730
    TRIAL :  cpu time      2.0107: real time      2.0164
    CORREC:  cpu time      3.2217: real time      3.2298
    EDDIAG:  cpu time      0.5110: real time      0.5123
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      8.2132: real time      8.2352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9403782E-05  (-0.6015119E-05)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1752204 magnetization       0.6356832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.49877190
  Ewald energy   TEWEN  =     -3163.20861910
  -Hartree energ DENC   =    -66294.30105762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.51649480
  PAW double counting   =     84528.60360442   -91965.95754141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.43392486
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00543027 eV

  energy without entropy =    -1007.00543027  energy(sigma->0) =    -1007.00543027


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


  average scaling for gradient   0.1328


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0481       2 -53.7727       3 -54.1664       4 -54.1552       5 -53.1804
       6 -51.7843       7 -52.3192       8 -51.8213       9 -51.6293      10-106.0129
      11-105.8613      12-105.3343      13-105.9261      14-105.5499      15-106.0738
      16-104.6903      17-105.2809      18-105.2482      19-105.7687      20-105.6020
      21-105.4251      22-104.8481      23-105.4915      24 -84.8673      25 -85.4759
      26 -85.1491      27 -86.0001      28 -85.4828      29 -84.1931      30 -85.0711
      31 -85.1339      32 -85.9787      33 -85.5778      34 -84.8999      35 -84.7449
      36 -84.9871      37 -85.4603      38-125.3044      39-125.4968      40-126.1784
      41-123.4942      42-125.2465      43-126.7901      44-125.1731      45-125.6190
      46-125.2834      47-125.5241      48-124.7278      49-124.2608      50-123.9134
      51-126.7841      52-123.5416      53-125.5985      54-125.3492      55-124.6270
      56-125.0264      57-125.6027      58-125.3307      59-123.4264      60-124.6427
      61-126.6864      62-123.7771      63-126.3547      64-125.4007      65-123.5148
      66-126.2728      67-124.2074      68-125.2284      69-125.1652      70-126.6879
      71-125.1841      72-125.0686      73-125.6760      74-125.0843      75-125.4807
      76-125.2825      77-124.9895      78-125.7876      79-125.8614      80-125.0403
      81-125.7013      82-125.6854      83-125.1939      84-124.5235      85-125.5804
      86-125.1021      87-124.9419      88-125.9326      89-125.2419      90-125.2969
      91-125.0149      92-125.2806      93-126.5552      94-125.0904      95-123.6810
      96-125.9112      97-125.5489      98-125.3551      99-123.5422     100-124.3632
     101-123.6804     102-126.2448     103-124.0285     104-125.3679     105-125.2769
     106-126.6254     107-125.8598     108-125.5047     109-125.5331
 
 
 
 E-fermi :  -1.5356     XC(G=0):  -6.4969     alpha+bet : -5.9317

 Fermi energy:        -1.5355952606

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1143      1.00000
      2    -140.1016      1.00000
      3    -139.7207      1.00000
      4    -139.1096      1.00000
      5    -138.2538      1.00000
      6    -137.7534      1.00000
      7    -137.7234      1.00000
      8    -137.5622      1.00000
      9    -118.1127      1.00000
     10    -106.8985      1.00000
     11    -106.8369      1.00000
     12    -106.7506      1.00000
     13    -106.6847      1.00000
     14    -106.5906      1.00000
     15    -106.4280      1.00000
     16    -106.3729      1.00000
     17    -106.3175      1.00000
     18    -106.2493      1.00000
     19    -106.1543      1.00000
     20    -106.1064      1.00000
     21    -106.0712      1.00000
     22    -105.6738      1.00000
     23    -105.5141      1.00000
     24     -94.3655      1.00000
     25     -94.3502      1.00000
     26     -94.3474      1.00000
     27     -94.3358      1.00000
     28     -94.2820      1.00000
     29     -94.2719      1.00000
     30     -93.9580      1.00000
     31     -93.9524      1.00000
     32     -93.9002      1.00000
     33     -93.4139      1.00000
     34     -93.3199      1.00000
     35     -93.2164      1.00000
     36     -92.5141      1.00000
     37     -92.4532      1.00000
     38     -92.4343      1.00000
     39     -91.9983      1.00000
     40     -91.9821      1.00000
     41     -91.9577      1.00000
     42     -91.9468      1.00000
     43     -91.9221      1.00000
     44     -91.9110      1.00000
     45     -91.8186      1.00000
     46     -91.7582      1.00000
     47     -91.7514      1.00000
     48     -74.6172      1.00000
     49     -74.1036      1.00000
     50     -73.1258      1.00000
     51     -66.6386      1.00000
     52     -66.6275      1.00000
     53     -66.6159      1.00000
     54     -66.5779      1.00000
     55     -66.5642      1.00000
     56     -66.5554      1.00000
     57     -66.4922      1.00000
     58     -66.4846      1.00000
     59     -66.4627      1.00000
     60     -66.4280      1.00000
     61     -66.4164      1.00000
     62     -66.3969      1.00000
     63     -66.3452      1.00000
     64     -66.3222      1.00000
     65     -66.2920      1.00000
     66     -66.1855      1.00000
     67     -66.1566      1.00000
     68     -66.1275      1.00000
     69     -66.1249      1.00000
     70     -66.1046      1.00000
     71     -66.0766      1.00000
     72     -66.0734      1.00000
     73     -66.0447      1.00000
     74     -66.0151      1.00000
     75     -66.0077      1.00000
     76     -65.9863      1.00000
     77     -65.9395      1.00000
     78     -65.9220      1.00000
     79     -65.8867      1.00000
     80     -65.8667      1.00000
     81     -65.8422      1.00000
     82     -65.8335      1.00000
     83     -65.8243      1.00000
     84     -65.8116      1.00000
     85     -65.8018      1.00000
     86     -65.7635      1.00000
     87     -65.4512      1.00000
     88     -65.3888      1.00000
     89     -65.3642      1.00000
     90     -65.2832      1.00000
     91     -65.2421      1.00000
     92     -65.2002      1.00000
     93     -25.6039      1.00000
     94     -25.2735      1.00000
     95     -24.9512      1.00000
     96     -24.9199      1.00000
     97     -24.8729      1.00000
     98     -24.8520      1.00000
     99     -24.5924      1.00000
    100     -24.4268      1.00000
    101     -24.3652      1.00000
    102     -24.2704      1.00000
    103     -24.1955      1.00000
    104     -24.1704      1.00000
    105     -24.1406      1.00000
    106     -23.8564      1.00000
    107     -23.5787      1.00000
    108     -23.2680      1.00000
    109     -23.2320      1.00000
    110     -23.0975      1.00000
    111     -23.0053      1.00000
    112     -22.8516      1.00000
    113     -22.8448      1.00000
    114     -22.8024      1.00000
    115     -22.6164      1.00000
    116     -22.5400      1.00000
    117     -22.5236      1.00000
    118     -22.4173      1.00000
    119     -22.4065      1.00000
    120     -22.4024      1.00000
    121     -22.3542      1.00000
    122     -22.2657      1.00000
    123     -22.2495      1.00000
    124     -22.2318      1.00000
    125     -22.2048      1.00000
    126     -22.1740      1.00000
    127     -22.1680      1.00000
    128     -21.9950      1.00000
    129     -21.9871      1.00000
    130     -21.9578      1.00000
    131     -21.9445      1.00000
    132     -21.9276      1.00000
    133     -21.9248      1.00000
    134     -21.9058      1.00000
    135     -21.8815      1.00000
    136     -21.8666      1.00000
    137     -21.8637      1.00000
    138     -21.8135      1.00000
    139     -21.8042      1.00000
    140     -21.7907      1.00000
    141     -21.7720      1.00000
    142     -21.7492      1.00000
    143     -21.7250      1.00000
    144     -21.7123      1.00000
    145     -21.6962      1.00000
    146     -21.6736      1.00000
    147     -21.6595      1.00000
    148     -21.6249      1.00000
    149     -21.3128      1.00000
    150     -21.2399      1.00000
    151     -21.1730      1.00000
    152     -21.0681      1.00000
    153     -20.9357      1.00000
    154     -20.6762      1.00000
    155     -20.5135      1.00000
    156     -20.3982      1.00000
    157     -20.3841      1.00000
    158     -20.2382      1.00000
    159     -20.0021      1.00000
    160     -19.8997      1.00000
    161     -19.7759      1.00000
    162     -19.7425      1.00000
    163     -19.6604      1.00000
    164     -19.5295      1.00000
    165     -14.0219      1.00000
    166     -13.2303      1.00000
    167     -13.1601      1.00000
    168     -12.9308      1.00000
    169     -12.6480      1.00000
    170     -12.4380      1.00000
    171     -12.1290      1.00000
    172     -12.0463      1.00000
    173     -11.8282      1.00000
    174     -11.8026      1.00000
    175     -11.7357      1.00000
    176     -11.4990      1.00000
    177     -11.4165      1.00000
    178     -11.1016      1.00000
    179     -10.8797      1.00000
    180     -10.7258      1.00000
    181     -10.6736      1.00000
    182     -10.6319      1.00000
    183     -10.5180      1.00000
    184     -10.3638      1.00000
    185     -10.2142      1.00000
    186     -10.1667      1.00000
    187     -10.0495      1.00000
    188     -10.0354      1.00000
    189     -10.0042      1.00000
    190      -9.8716      1.00000
    191      -9.8119      1.00000
    192      -9.7728      1.00000
    193      -9.6393      1.00000
    194      -9.5779      1.00000
    195      -9.5006      1.00000
    196      -9.3661      1.00000
    197      -9.3502      1.00000
    198      -9.2836      1.00000
    199      -9.2030      1.00000
    200      -9.1889      1.00000
    201      -9.1237      1.00000
    202      -9.0776      1.00000
    203      -9.0111      1.00000
    204      -9.0063      1.00000
    205      -8.9550      1.00000
    206      -8.9309      1.00000
    207      -8.8708      1.00000
    208      -8.8525      1.00000
    209      -8.8271      1.00000
    210      -8.8208      1.00000
    211      -8.7395      1.00000
    212      -8.7163      1.00000
    213      -8.6342      1.00000
    214      -8.5251      1.00000
    215      -8.5218      1.00000
    216      -8.4550      1.00000
    217      -8.4029      1.00000
    218      -8.3248      1.00000
    219      -8.3175      1.00000
    220      -8.2439      1.00000
    221      -8.1961      1.00000
    222      -8.1296      1.00000
    223      -8.0362      1.00000
    224      -7.9657      1.00000
    225      -7.8050      1.00000
    226      -7.6493      1.00000
    227      -7.5386      1.00000
    228      -7.5109      1.00000
    229      -7.3996      1.00000
    230      -7.3199      1.00000
    231      -7.2989      1.00000
    232      -7.2323      1.00000
    233      -7.1213      1.00000
    234      -7.1075      1.00000
    235      -7.0400      1.00000
    236      -6.9427      1.00000
    237      -6.9092      1.00000
    238      -6.8401      1.00000
    239      -6.8292      1.00000
    240      -6.7689      1.00000
    241      -6.6857      1.00000
    242      -6.6299      1.00000
    243      -6.5895      1.00000
    244      -6.5582      1.00000
    245      -6.5515      1.00000
    246      -6.5344      1.00000
    247      -6.5106      1.00000
    248      -6.4731      1.00000
    249      -6.4553      1.00000
    250      -6.4472      1.00000
    251      -6.4208      1.00000
    252      -6.4033      1.00000
    253      -6.3781      1.00000
    254      -6.3594      1.00000
    255      -6.3360      1.00000
    256      -6.3285      1.00000
    257      -6.2866      1.00000
    258      -6.2639      1.00000
    259      -6.2346      1.00000
    260      -6.1972      1.00000
    261      -6.1822      1.00000
    262      -6.1099      1.00000
    263      -6.0811      1.00000
    264      -6.0672      1.00000
    265      -6.0137      1.00000
    266      -5.9736      1.00000
    267      -5.9429      1.00000
    268      -5.9172      1.00000
    269      -5.8380      1.00000
    270      -5.8280      1.00000
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    386      -1.8538      1.00000
    387       1.8801      0.00000
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    392       4.5949      0.00000
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    411       6.1160      0.00000
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    413       6.2762      0.00000
    414       6.3610      0.00000
    415       6.3824      0.00000
    416       6.4056      0.00000
    417       6.4379      0.00000
    418       6.4728      0.00000
    419       6.5005      0.00000
    420       6.5529      0.00000
    421       6.5719      0.00000
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    450       7.4520      0.00000
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    452       7.5538      0.00000
    453       7.5544      0.00000
    454       7.5916      0.00000
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    456       7.6498      0.00000
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    471       8.0323      0.00000
    472       8.0482      0.00000
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    474       8.1097      0.00000
    475       8.1535      0.00000
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    477       8.2037      0.00000
    478       8.2050      0.00000
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    519       9.4204      0.00000
    520       9.4949      0.00000
 Fermi energy:        -1.5355952606

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1143      1.00000
      2    -140.1016      1.00000
      3    -139.7207      1.00000
      4    -139.1089      1.00000
      5    -138.2537      1.00000
      6    -137.7534      1.00000
      7    -137.7234      1.00000
      8    -137.5622      1.00000
      9    -116.8468      1.00000
     10    -106.8985      1.00000
     11    -106.8369      1.00000
     12    -106.7506      1.00000
     13    -106.6847      1.00000
     14    -106.5906      1.00000
     15    -106.4280      1.00000
     16    -106.3729      1.00000
     17    -106.3175      1.00000
     18    -106.2493      1.00000
     19    -106.1543      1.00000
     20    -106.1064      1.00000
     21    -106.0712      1.00000
     22    -105.6736      1.00000
     23    -105.5142      1.00000
     24     -94.3655      1.00000
     25     -94.3502      1.00000
     26     -94.3474      1.00000
     27     -94.3358      1.00000
     28     -94.2820      1.00000
     29     -94.2719      1.00000
     30     -93.9580      1.00000
     31     -93.9524      1.00000
     32     -93.9002      1.00000
     33     -93.4135      1.00000
     34     -93.3192      1.00000
     35     -93.2145      1.00000
     36     -92.5141      1.00000
     37     -92.4532      1.00000
     38     -92.4342      1.00000
     39     -91.9983      1.00000
     40     -91.9821      1.00000
     41     -91.9577      1.00000
     42     -91.9468      1.00000
     43     -91.9220      1.00000
     44     -91.9109      1.00000
     45     -91.8186      1.00000
     46     -91.7582      1.00000
     47     -91.7514      1.00000
     48     -72.7909      1.00000
     49     -72.7322      1.00000
     50     -72.6904      1.00000
     51     -66.6386      1.00000
     52     -66.6275      1.00000
     53     -66.6159      1.00000
     54     -66.5779      1.00000
     55     -66.5642      1.00000
     56     -66.5554      1.00000
     57     -66.4921      1.00000
     58     -66.4846      1.00000
     59     -66.4627      1.00000
     60     -66.4281      1.00000
     61     -66.4164      1.00000
     62     -66.3969      1.00000
     63     -66.3452      1.00000
     64     -66.3223      1.00000
     65     -66.2921      1.00000
     66     -66.1854      1.00000
     67     -66.1566      1.00000
     68     -66.1275      1.00000
     69     -66.1249      1.00000
     70     -66.1046      1.00000
     71     -66.0766      1.00000
     72     -66.0732      1.00000
     73     -66.0448      1.00000
     74     -66.0151      1.00000
     75     -66.0077      1.00000
     76     -65.9863      1.00000
     77     -65.9395      1.00000
     78     -65.9220      1.00000
     79     -65.8867      1.00000
     80     -65.8667      1.00000
     81     -65.8422      1.00000
     82     -65.8334      1.00000
     83     -65.8243      1.00000
     84     -65.8116      1.00000
     85     -65.8017      1.00000
     86     -65.7635      1.00000
     87     -65.4504      1.00000
     88     -65.3888      1.00000
     89     -65.3640      1.00000
     90     -65.2832      1.00000
     91     -65.2421      1.00000
     92     -65.2002      1.00000
     93     -25.6039      1.00000
     94     -25.2735      1.00000
     95     -24.9512      1.00000
     96     -24.9198      1.00000
     97     -24.8695      1.00000
     98     -24.8509      1.00000
     99     -24.5924      1.00000
    100     -24.4268      1.00000
    101     -24.3650      1.00000
    102     -24.2703      1.00000
    103     -24.1932      1.00000
    104     -24.1492      1.00000
    105     -24.1052      1.00000
    106     -23.8564      1.00000
    107     -23.5522      1.00000
    108     -23.2678      1.00000
    109     -23.2320      1.00000
    110     -23.0974      1.00000
    111     -22.9673      1.00000
    112     -22.8514      1.00000
    113     -22.8446      1.00000
    114     -22.8023      1.00000
    115     -22.6163      1.00000
    116     -22.5399      1.00000
    117     -22.5236      1.00000
    118     -22.4101      1.00000
    119     -22.4052      1.00000
    120     -22.3662      1.00000
    121     -22.3423      1.00000
    122     -22.2646      1.00000
    123     -22.2483      1.00000
    124     -22.2305      1.00000
    125     -22.2025      1.00000
    126     -22.1740      1.00000
    127     -22.1677      1.00000
    128     -21.9884      1.00000
    129     -21.9702      1.00000
    130     -21.9569      1.00000
    131     -21.9367      1.00000
    132     -21.9250      1.00000
    133     -21.9106      1.00000
    134     -21.8838      1.00000
    135     -21.8757      1.00000
    136     -21.8639      1.00000
    137     -21.8621      1.00000
    138     -21.8116      1.00000
    139     -21.8039      1.00000
    140     -21.7821      1.00000
    141     -21.7696      1.00000
    142     -21.7492      1.00000
    143     -21.7241      1.00000
    144     -21.7107      1.00000
    145     -21.6961      1.00000
    146     -21.6734      1.00000
    147     -21.6564      1.00000
    148     -21.6246      1.00000
    149     -21.2471      1.00000
    150     -21.2095      1.00000
    151     -21.1110      1.00000
    152     -21.0483      1.00000
    153     -20.8314      1.00000
    154     -20.6754      1.00000
    155     -20.5121      1.00000
    156     -20.3977      1.00000
    157     -20.3809      1.00000
    158     -20.2382      1.00000
    159     -20.0020      1.00000
    160     -19.8991      1.00000
    161     -19.7745      1.00000
    162     -19.7418      1.00000
    163     -19.6598      1.00000
    164     -19.5287      1.00000
    165     -14.0219      1.00000
    166     -13.2303      1.00000
    167     -13.1601      1.00000
    168     -12.9307      1.00000
    169     -12.6453      1.00000
    170     -12.4360      1.00000
    171     -12.1289      1.00000
    172     -12.0462      1.00000
    173     -11.8265      1.00000
    174     -11.8025      1.00000
    175     -11.7353      1.00000
    176     -11.4982      1.00000
    177     -11.4134      1.00000
    178     -11.0778      1.00000
    179     -10.8689      1.00000
    180     -10.7251      1.00000
    181     -10.6718      1.00000
    182     -10.6181      1.00000
    183     -10.5106      1.00000
    184     -10.3632      1.00000
    185     -10.2139      1.00000
    186     -10.1661      1.00000
    187     -10.0478      1.00000
    188     -10.0316      1.00000
    189     -10.0023      1.00000
    190      -9.8695      1.00000
    191      -9.8104      1.00000
    192      -9.7710      1.00000
    193      -9.6343      1.00000
    194      -9.5749      1.00000
    195      -9.5001      1.00000
    196      -9.3650      1.00000
    197      -9.3457      1.00000
    198      -9.2696      1.00000
    199      -9.1992      1.00000
    200      -9.1787      1.00000
    201      -9.1209      1.00000
    202      -9.0717      1.00000
    203      -9.0102      1.00000
    204      -8.9931      1.00000
    205      -8.9534      1.00000
    206      -8.9229      1.00000
    207      -8.8691      1.00000
    208      -8.8519      1.00000
    209      -8.8260      1.00000
    210      -8.8172      1.00000
    211      -8.7381      1.00000
    212      -8.7100      1.00000
    213      -8.6324      1.00000
    214      -8.5243      1.00000
    215      -8.4948      1.00000
    216      -8.4528      1.00000
    217      -8.4019      1.00000
    218      -8.3161      1.00000
    219      -8.2700      1.00000
    220      -8.2232      1.00000
    221      -8.1459      1.00000
    222      -8.0534      1.00000
    223      -8.0037      1.00000
    224      -7.9148      1.00000
    225      -7.6926      1.00000
    226      -7.5953      1.00000
    227      -7.5109      1.00000
    228      -7.5011      1.00000
    229      -7.3197      1.00000
    230      -7.3042      1.00000
    231      -7.2622      1.00000
    232      -7.2307      1.00000
    233      -7.1169      1.00000
    234      -7.0833      1.00000
    235      -7.0175      1.00000
    236      -6.9355      1.00000
    237      -6.9061      1.00000
    238      -6.8366      1.00000
    239      -6.7826      1.00000
    240      -6.7458      1.00000
    241      -6.6791      1.00000
    242      -6.6193      1.00000
    243      -6.5846      1.00000
    244      -6.5561      1.00000
    245      -6.5408      1.00000
    246      -6.5332      1.00000
    247      -6.5018      1.00000
    248      -6.4548      1.00000
    249      -6.4528      1.00000
    250      -6.4279      1.00000
    251      -6.4006      1.00000
    252      -6.3922      1.00000
    253      -6.3571      1.00000
    254      -6.3502      1.00000
    255      -6.3313      1.00000
    256      -6.3045      1.00000
    257      -6.2691      1.00000
    258      -6.2342      1.00000
    259      -6.1991      1.00000
    260      -6.1901      1.00000
    261      -6.1620      1.00000
    262      -6.0968      1.00000
    263      -6.0783      1.00000
    264      -6.0563      1.00000
    265      -6.0004      1.00000
    266      -5.9586      1.00000
    267      -5.9368      1.00000
    268      -5.9135      1.00000
    269      -5.8355      1.00000
    270      -5.8265      1.00000
    271      -5.8083      1.00000
    272      -5.7765      1.00000
    273      -5.7559      1.00000
    274      -5.7156      1.00000
    275      -5.7003      1.00000
    276      -5.6891      1.00000
    277      -5.6608      1.00000
    278      -5.5037      1.00000
    279      -5.4677      1.00000
    280      -5.4613      1.00000
    281      -5.4255      1.00000
    282      -5.4112      1.00000
    283      -5.3677      1.00000
    284      -5.3320      1.00000
    285      -5.3159      1.00000
    286      -5.3034      1.00000
    287      -5.2485      1.00000
    288      -5.2359      1.00000
    289      -5.2044      1.00000
    290      -5.1969      1.00000
    291      -5.1584      1.00000
    292      -5.1363      1.00000
    293      -5.1036      1.00000
    294      -5.0752      1.00000
    295      -5.0674      1.00000
    296      -5.0589      1.00000
    297      -5.0409      1.00000
    298      -5.0296      1.00000
    299      -5.0270      1.00000
    300      -5.0079      1.00000
    301      -4.9877      1.00000
    302      -4.9600      1.00000
    303      -4.9422      1.00000
    304      -4.9069      1.00000
    305      -4.8810      1.00000
    306      -4.8303      1.00000
    307      -4.7947      1.00000
    308      -4.7551      1.00000
    309      -4.6997      1.00000
    310      -4.6763      1.00000
    311      -4.6609      1.00000
    312      -4.6299      1.00000
    313      -4.5978      1.00000
    314      -4.5303      1.00000
    315      -4.5212      1.00000
    316      -4.5018      1.00000
    317      -4.4868      1.00000
    318      -4.4553      1.00000
    319      -4.4465      1.00000
    320      -4.4324      1.00000
    321      -4.4018      1.00000
    322      -4.3580      1.00000
    323      -4.3207      1.00000
    324      -4.3049      1.00000
    325      -4.2697      1.00000
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    333      -4.0753      1.00000
    334      -4.0647      1.00000
    335      -4.0419      1.00000
    336      -4.0383      1.00000
    337      -4.0012      1.00000
    338      -3.9925      1.00000
    339      -3.9739      1.00000
    340      -3.9316      1.00000
    341      -3.9201      1.00000
    342      -3.8991      1.00000
    343      -3.8829      1.00000
    344      -3.8360      1.00000
    345      -3.8169      1.00000
    346      -3.8005      1.00000
    347      -3.7478      1.00000
    348      -3.7411      1.00000
    349      -3.7005      1.00000
    350      -3.6585      1.00000
    351      -3.6420      1.00000
    352      -3.6254      1.00000
    353      -3.5966      1.00000
    354      -3.5610      1.00000
    355      -3.5601      1.00000
    356      -3.5397      1.00000
    357      -3.5041      1.00000
    358      -3.4642      1.00000
    359      -3.4404      1.00000
    360      -3.3983      1.00000
    361      -3.3463      1.00000
    362      -3.3438      1.00000
    363      -3.3071      1.00000
    364      -3.3002      1.00000
    365      -3.2944      1.00000
    366      -3.2456      1.00000
    367      -3.2044      1.00000
    368      -3.1322      1.00000
    369      -3.0211      1.00000
    370      -2.9707      1.00000
    371      -2.9223      1.00000
    372      -2.8272      1.00000
    373      -2.8199      1.00000
    374      -2.8042      1.00000
    375      -2.7157      1.00000
    376      -2.6828      1.00000
    377      -2.6458      1.00000
    378      -2.5252      1.00000
    379      -2.5089      1.00000
    380      -2.4886      1.00000
    381      -2.4229      1.00000
    382      -2.3176      1.00000
    383      -2.2131      1.00000
    384      -2.1127      1.00000
    385      -2.0865      1.00000
    386       0.0152      0.00000
    387       1.8977      0.00000
    388       3.3091      0.00000
    389       3.8355      0.00000
    390       4.1218      0.00000
    391       4.1859      0.00000
    392       4.6282      0.00000
    393       4.6853      0.00000
    394       4.8774      0.00000
    395       4.9129      0.00000
    396       4.9520      0.00000
    397       5.0185      0.00000
    398       5.1915      0.00000
    399       5.2990      0.00000
    400       5.4144      0.00000
    401       5.5159      0.00000
    402       5.5375      0.00000
    403       5.5790      0.00000
    404       5.6340      0.00000
    405       5.6433      0.00000
    406       5.6920      0.00000
    407       5.7722      0.00000
    408       5.8296      0.00000
    409       5.8655      0.00000
    410       6.0473      0.00000
    411       6.1174      0.00000
    412       6.2156      0.00000
    413       6.2789      0.00000
    414       6.3629      0.00000
    415       6.3825      0.00000
    416       6.4075      0.00000
    417       6.4433      0.00000
    418       6.4802      0.00000
    419       6.5551      0.00000
    420       6.5645      0.00000
    421       6.6415      0.00000
    422       6.6457      0.00000
    423       6.6773      0.00000
    424       6.7155      0.00000
    425       6.7601      0.00000
    426       6.7988      0.00000
    427       6.8521      0.00000
    428       6.8657      0.00000
    429       6.8880      0.00000
    430       6.9019      0.00000
    431       6.9464      0.00000
    432       6.9896      0.00000
    433       7.0060      0.00000
    434       7.0366      0.00000
    435       7.0595      0.00000
    436       7.0980      0.00000
    437       7.1265      0.00000
    438       7.1836      0.00000
    439       7.1896      0.00000
    440       7.1909      0.00000
    441       7.2075      0.00000
    442       7.2245      0.00000
    443       7.2630      0.00000
    444       7.3016      0.00000
    445       7.3240      0.00000
    446       7.3519      0.00000
    447       7.3678      0.00000
    448       7.3978      0.00000
    449       7.4012      0.00000
    450       7.4323      0.00000
    451       7.4461      0.00000
    452       7.5260      0.00000
    453       7.5595      0.00000
    454       7.5866      0.00000
    455       7.6107      0.00000
    456       7.6509      0.00000
    457       7.6728      0.00000
    458       7.7036      0.00000
    459       7.7525      0.00000
    460       7.7551      0.00000
    461       7.7910      0.00000
    462       7.8060      0.00000
    463       7.8377      0.00000
    464       7.8383      0.00000
    465       7.8450      0.00000
    466       7.8596      0.00000
    467       7.8677      0.00000
    468       7.9077      0.00000
    469       7.9624      0.00000
    470       7.9963      0.00000
    471       8.0169      0.00000
    472       8.0235      0.00000
    473       8.0553      0.00000
    474       8.0569      0.00000
    475       8.1123      0.00000
    476       8.1465      0.00000
    477       8.1552      0.00000
    478       8.2055      0.00000
    479       8.2428      0.00000
    480       8.2782      0.00000
    481       8.2890      0.00000
    482       8.3201      0.00000
    483       8.3270      0.00000
    484       8.3783      0.00000
    485       8.4134      0.00000
    486       8.4301      0.00000
    487       8.4747      0.00000
    488       8.4816      0.00000
    489       8.5484      0.00000
    490       8.5704      0.00000
    491       8.6097      0.00000
    492       8.6458      0.00000
    493       8.6653      0.00000
    494       8.6725      0.00000
    495       8.6890      0.00000
    496       8.7292      0.00000
    497       8.7608      0.00000
    498       8.8013      0.00000
    499       8.8300      0.00000
    500       8.8568      0.00000
    501       8.8923      0.00000
    502       8.9221      0.00000
    503       8.9290      0.00000
    504       8.9771      0.00000
    505       9.0298      0.00000
    506       9.0378      0.00000
    507       9.0566      0.00000
    508       9.0741      0.00000
    509       9.1473      0.00000
    510       9.1873      0.00000
    511       9.2105      0.00000
    512       9.2283      0.00000
    513       9.2507      0.00000
    514       9.2943      0.00000
    515       9.3314      0.00000
    516       9.3461      0.00000
    517       9.3699      0.00000
    518       9.4086      0.00000
    519       9.4239      0.00000
    520       9.4978      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
-79.635  16.903 -16.811   0.058   0.006  -0.018   0.051   0.005
 16.903   3.728  -6.520  -0.007  -0.002   0.001  -0.006  -0.002
-16.811  -6.520  15.655   0.016  -0.002   0.003   0.009  -0.003
  0.058  -0.007   0.016 -75.533  -0.293  -0.061 -65.824  -0.245
  0.006  -0.002  -0.002  -0.293 -76.335   0.238  -0.245 -66.495
 -0.018   0.001   0.003  -0.061   0.238 -76.260  -0.053   0.195
  0.051  -0.006   0.009 -65.824  -0.245  -0.053 -57.413  -0.206
  0.005  -0.002  -0.003  -0.245 -66.495   0.195  -0.206 -57.977
 -0.016   0.000   0.004  -0.053   0.195 -66.433  -0.046   0.161
  0.025  -0.011   0.004   7.050  -0.167  -0.023   3.728  -0.152
  0.007   0.003  -0.004  -0.167   6.600   0.155  -0.152   3.320
 -0.005   0.003  -0.004  -0.023   0.155   6.645  -0.019   0.143
 -0.066   0.009   0.006  -0.024   0.001   0.038  -0.023   0.001
 -0.312   0.073  -0.067   0.004   0.043   0.001   0.003   0.038
 -0.270   0.062  -0.071  -0.022   0.008   0.015  -0.019   0.008
  0.251  -0.070   0.094   0.001  -0.011   0.013   0.001  -0.011
 -0.388   0.088  -0.072  -0.043   0.004  -0.014  -0.037   0.004
  0.059  -0.002  -0.001   0.008  -0.005  -0.030   0.008  -0.003
  0.315  -0.042  -0.030  -0.007  -0.025  -0.005  -0.006  -0.023
  0.265  -0.040  -0.007   0.019  -0.003  -0.011   0.017  -0.004
 -0.266   0.049   0.034  -0.005   0.004  -0.012  -0.003   0.004
  0.393  -0.049  -0.052   0.028  -0.003   0.016   0.026  -0.002
 -0.050  -0.005  -0.010   0.009   0.006   0.020   0.011   0.005
 -0.294  -0.018  -0.057   0.007   0.009   0.006   0.008   0.004
 -0.242  -0.004  -0.054  -0.015  -0.003   0.004  -0.013  -0.003
  0.255   0.007   0.050   0.006   0.006   0.007   0.005   0.006
 -0.366  -0.027  -0.066  -0.015   0.000  -0.009  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.010  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.005   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.002   0.011   0.029  -0.032   0.009   0.027
  0.001   0.000  -0.002  -0.007  -0.034  -0.014  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.003   0.003   0.154   0.075   0.053   0.123   0.064
  0.001   0.003  -0.001  -0.041  -0.041   0.197  -0.029  -0.035
 -0.005  -0.004   0.002   0.086   0.095  -0.060   0.067   0.075
 -0.003  -0.004   0.000  -0.096   0.024  -0.081  -0.078   0.016
 -0.001   0.001  -0.005  -0.060  -0.258   0.206  -0.051  -0.213
 -0.004  -0.001  -0.000  -0.013   0.248   0.003  -0.006   0.205
 -0.009  -0.008  -0.004  -0.035   0.018   0.095  -0.030   0.015
 pseudopotential strength for first ion, spin component:           2
-79.545  16.658 -16.631   0.055   0.008  -0.031   0.048   0.007
 16.658   3.727  -6.584  -0.005  -0.003   0.006  -0.004  -0.003
-16.631  -6.584  15.544   0.014   0.002  -0.005   0.008   0.000
  0.055  -0.005   0.014 -75.181   0.038  -0.017 -65.524   0.038
  0.008  -0.003   0.002   0.038 -75.107  -0.052   0.038 -65.449
 -0.031   0.006  -0.005  -0.017  -0.052 -75.139  -0.012  -0.045
  0.048  -0.004   0.008 -65.524   0.038  -0.012 -57.159   0.036
  0.007  -0.003   0.000   0.038 -65.449  -0.045   0.036 -57.088
 -0.027   0.005  -0.005  -0.012  -0.045 -65.471  -0.008  -0.038
  0.021  -0.013   0.003   7.387  -0.039  -0.033   4.018  -0.045
  0.012   0.004  -0.007  -0.039   7.310  -0.018  -0.045   3.929
 -0.019   0.001  -0.004  -0.033  -0.018   7.260  -0.034  -0.015
 -0.015   0.016  -0.017  -0.030  -0.005   0.034  -0.028  -0.004
  0.056   0.014  -0.013   0.006   0.043  -0.005   0.004   0.038
  0.044  -0.002   0.003  -0.019   0.015   0.014  -0.016   0.013
 -0.068   0.016  -0.021  -0.005  -0.028   0.008  -0.004  -0.024
  0.042   0.026  -0.019  -0.041   0.001  -0.021  -0.036   0.001
  0.034  -0.009  -0.031   0.017   0.003  -0.025   0.016   0.003
  0.009  -0.017  -0.125  -0.009  -0.026   0.003  -0.008  -0.023
 -0.012  -0.009  -0.072   0.014  -0.011  -0.010   0.013  -0.011
  0.036   0.004   0.085   0.003   0.023  -0.007   0.003   0.019
  0.044  -0.024  -0.173   0.026   0.001   0.023   0.023   0.001
 -0.049  -0.016   0.016  -0.002  -0.003   0.015   0.001  -0.002
 -0.063  -0.028   0.064   0.011   0.011  -0.003   0.012   0.006
 -0.015  -0.005   0.042  -0.008   0.008   0.002  -0.006   0.007
 -0.017  -0.003  -0.036  -0.003  -0.015   0.003  -0.002  -0.013
 -0.108  -0.043   0.079  -0.010  -0.004  -0.016  -0.005  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.012   0.033
 -0.002   0.001   0.006   0.020  -0.033   0.071   0.021  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.020  -0.044  -0.075  -0.013  -0.039
  0.000   0.000  -0.002  -0.033  -0.093   0.085  -0.026  -0.067
  0.002   0.001  -0.002   0.034   0.090   0.037   0.030   0.066
  0.006  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.018  -0.151  -0.053  -0.024  -0.135
  0.003  -0.002   0.003  -0.075   0.129  -0.216  -0.070   0.113
 -0.004  -0.002  -0.004   0.075  -0.002   0.108   0.066  -0.004
 -0.004  -0.002  -0.003   0.040   0.163   0.259   0.040   0.149
  0.000  -0.002   0.003   0.108   0.319  -0.297   0.099   0.282
 -0.003  -0.003   0.001  -0.153  -0.265  -0.125  -0.133  -0.243
 -0.009  -0.007  -0.004   0.016  -0.021   0.065   0.019  -0.019
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.896   0.002  -0.031  -0.082   0.009   0.033   0.088  -0.007  -0.000  -0.002  -0.000  -0.057  -0.126  -0.030   0.009
  0.005   0.002   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.031  -0.001   2.705   0.472  -0.038  -0.752  -0.502   0.044   0.023   0.013  -0.001  -0.069  -0.051  -0.012   0.028
 -0.000  -0.082   0.000   0.472   3.993  -0.685  -0.502  -2.128   0.738   0.013   0.058  -0.019  -0.006   0.058  -0.001   0.012
 -0.001   0.009   0.000  -0.038  -0.685   3.836   0.044   0.738  -1.958  -0.001  -0.019   0.052   0.011  -0.007   0.012  -0.004
 -0.001   0.033   0.000  -0.752  -0.502   0.044   0.804   0.534  -0.049  -0.021  -0.014   0.001   0.076   0.056   0.012  -0.031
  0.000   0.088   0.000  -0.502  -2.128   0.738   0.534   2.273  -0.794  -0.014  -0.059   0.020   0.007  -0.064   0.001  -0.013
  0.001  -0.007  -0.000   0.044   0.738  -1.958  -0.049  -0.794   2.088   0.001   0.020  -0.053  -0.012   0.008  -0.013   0.004
 -0.000  -0.000  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.002   0.000   0.013   0.058  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000  -0.000
 -0.000  -0.000   0.000  -0.001  -0.019   0.052   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.000   0.000   0.000
  0.000  -0.057  -0.000  -0.069  -0.006   0.011   0.076   0.007  -0.012  -0.003  -0.001   0.000   1.959   0.017   0.085  -0.182
 -0.001  -0.126   0.001  -0.051   0.058  -0.007   0.056  -0.064   0.008  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.056
 -0.001  -0.030   0.001  -0.012  -0.001   0.012   0.012   0.001  -0.013  -0.000   0.000   0.000   0.085  -0.029   1.932   0.215
  0.001   0.009  -0.002   0.028   0.012  -0.004  -0.031  -0.013   0.004   0.001  -0.000   0.000  -0.182   0.056   0.215   1.566
 -0.001  -0.178   0.001  -0.060   0.018   0.041   0.065  -0.019  -0.044  -0.002   0.001   0.001  -0.008  -0.016  -0.002  -0.008
 -0.000  -0.005   0.000   0.028   0.027  -0.006  -0.030  -0.029   0.007   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000   0.001  -0.038   0.023  -0.001   0.041  -0.025   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.037   0.000  -0.012  -0.020   0.010   0.013   0.022  -0.011  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.023
  0.001  -0.072  -0.000   0.020   0.014   0.008  -0.022  -0.015  -0.009   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.028  -0.015  -0.004   0.030   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000   0.000  -0.005   0.003   0.000   0.005  -0.003   0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.002  -0.001  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.004  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001   0.000  -0.043  -0.033  -0.008   0.033   0.033   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.021   0.036  -0.064  -0.018  -0.039   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.002   0.002   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.008  -0.016  -0.009  -0.009   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.008  -0.000   0.023   0.109  -0.065  -0.022  -0.104   0.062   0.001   0.003  -0.002   0.000  -0.002   0.002   0.002
 -0.000  -0.003  -0.000  -0.008  -0.087   0.034   0.015   0.079  -0.033  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.004   0.007  -0.040   0.006  -0.009   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.004  -0.003  -0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.006  -0.002  -0.007   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.046  -0.001  -0.018  -0.012  -0.002   0.019   0.012   0.002  -0.001  -0.000  -0.000   0.068  -0.010  -0.072   0.163
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
 -0.000  -0.018   0.000   0.007   0.003  -0.002  -0.002  -0.001   0.000   0.001   0.001  -0.000  -0.012   0.007   0.018  -0.034
 -0.000  -0.012   0.000   0.003   0.005  -0.001  -0.001   0.009  -0.005   0.001   0.002  -0.001  -0.016   0.000   0.017  -0.039
 -0.000  -0.002  -0.000  -0.002  -0.001  -0.002   0.000  -0.005   0.012  -0.000  -0.001   0.002  -0.009  -0.002   0.006  -0.015
  0.000   0.019  -0.000  -0.002  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.013  -0.008  -0.019   0.037
  0.000   0.012  -0.000  -0.001   0.009  -0.005  -0.002  -0.026   0.013  -0.000  -0.000  -0.000   0.018  -0.000  -0.018   0.042
  0.000   0.002  -0.000   0.000  -0.005   0.012   0.001   0.013  -0.024  -0.000  -0.000  -0.000   0.009   0.002  -0.006   0.017
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.068  -0.000  -0.012  -0.016  -0.009   0.013   0.018   0.009  -0.000  -0.001  -0.000   0.075  -0.017  -0.085   0.185
 -0.000  -0.010   0.000   0.007   0.000  -0.002  -0.008  -0.000   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.045
 -0.000  -0.072   0.001   0.018   0.017   0.006  -0.019  -0.018  -0.006   0.001   0.001   0.000  -0.085   0.021   0.097  -0.211
  0.000   0.163  -0.001  -0.034  -0.039  -0.015   0.037   0.042   0.017  -0.001  -0.001  -0.001   0.185  -0.045  -0.211   0.464
  0.000   0.015   0.000   0.005  -0.004  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.010   0.000  -0.009   0.023
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.031
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.005   0.007   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001  -0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.001   0.002
  0.000  -0.000   0.000   0.005   0.001  -0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.004  -0.003  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.006  -0.005   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2733: real time      0.2740
    STRESS:  cpu time      3.1484: real time      3.1562
    FORCOR:  cpu time      0.4214: real time      0.4224
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   965.49877   965.49877   965.49877
  Ewald   -1045.33858   278.10728 -2396.31711  3043.05971 -1993.83633  2401.27455
  Hartree 21946.49396 23426.44476 20921.47263  2759.62653 -1863.10820  2253.99435
  E(xc)   -4578.56013 -4578.09067 -4577.37981     0.29367    -0.18822     0.51323
  Local  -36248.19275-39086.92305-33892.57990 -5803.19889  3865.31759 -4663.94591
  n-local   448.16659   445.53509   434.64723    -3.57250     8.73623     0.68266
  augment  3756.12053  3768.25044  3760.14040    -0.02816    -3.90773     4.24616
  Kinetic 14756.79569 14782.13461 14785.15362     3.74997   -13.04910     3.42111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.98407     0.95724     0.63583    -0.06968    -0.03576     0.18615
  in kB       0.66502     0.64689     0.42968    -0.04709    -0.02417     0.12580
  external pressure =        0.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.83
      direct lattice vectors                 reciprocal lattice vectors
    13.785640450  0.052333008 -0.091161841     0.072381820  0.042030575  0.000321825
    -6.853186825 11.801405667  0.081626154    -0.000322910  0.084550182 -0.000293530
    -0.093760900  0.050124956 14.541439684     0.000455582 -0.000211115  0.068772647

  length of vectors
    13.786041196 13.647197815 14.541828348     0.083700662  0.084551308  0.068774480


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.381E+02 -.137E+03 0.411E+02   0.351E+02 0.138E+03 -.386E+02   0.292E+01 -.976E+00 -.244E+01
   -.171E+03 0.187E+03 -.131E+03   0.175E+03 -.181E+03 0.134E+03   -.358E+01 -.671E+01 -.277E+01
   -.248E+03 0.206E+03 -.162E+03   0.253E+03 -.197E+03 0.166E+03   -.499E+01 -.863E+01 -.345E+01
   0.248E+03 -.142E+03 0.133E+03   -.253E+03 0.135E+03 -.135E+03   0.531E+01 0.742E+01 0.125E+01
   0.867E+03 -.165E+03 0.623E+03   -.885E+03 0.163E+03 -.638E+03   0.180E+02 0.218E+01 0.150E+02
   0.243E+03 -.170E+03 0.190E+03   -.245E+03 0.162E+03 -.188E+03   0.154E+01 0.795E+01 -.154E+01
   0.373E+03 0.979E+02 0.129E+03   -.376E+03 -.105E+03 -.126E+03   0.301E+01 0.701E+01 -.295E+01
   -.232E+03 0.793E+02 -.207E+03   0.235E+03 -.744E+02 0.204E+03   -.330E+01 -.487E+01 0.343E+01
   -.277E+03 0.152E+03 -.287E+03   0.282E+03 -.145E+03 0.284E+03   -.441E+01 -.643E+01 0.275E+01
   -.203E+03 -.121E+03 0.152E+03   0.202E+03 0.119E+03 -.151E+03   0.980E+00 0.208E+01 -.120E+01
   0.281E+03 -.494E+02 0.169E+03   -.281E+03 0.490E+02 -.168E+03   0.532E+00 0.372E+00 -.154E+01
   -.119E+03 0.118E+03 0.247E+03   0.114E+03 -.121E+03 -.249E+03   0.491E+01 0.363E+01 0.168E+01
   -.312E+03 -.254E+02 -.921E+02   0.313E+03 0.249E+02 0.920E+02   -.165E+01 0.500E+00 0.104E+00
   0.953E+02 -.132E+03 -.132E+03   -.930E+02 0.134E+03 0.135E+03   -.238E+01 -.227E+01 -.341E+01
   0.215E+03 0.101E+03 -.115E+03   -.212E+03 -.988E+02 0.114E+03   -.260E+01 -.219E+01 0.106E+01
   -.942E+02 0.274E+03 0.156E+03   0.877E+02 -.271E+03 -.159E+03   0.655E+01 -.227E+01 0.237E+01
   -.175E+03 -.194E+03 0.202E+03   0.181E+03 0.191E+03 -.195E+03   -.568E+01 0.283E+01 -.724E+01
   -.283E+03 -.971E+02 0.275E+03   0.287E+03 0.961E+02 -.267E+03   -.383E+01 0.953E+00 -.799E+01
   -.816E+01 0.378E+03 0.239E+03   0.664E+01 -.371E+03 -.239E+03   0.154E+01 -.683E+01 0.621E+00
   0.223E+02 -.331E+03 -.208E+03   -.201E+02 0.324E+03 0.210E+03   -.219E+01 0.762E+01 -.256E+01
   0.253E+03 0.140E+03 -.244E+03   -.255E+03 -.140E+03 0.236E+03   0.195E+01 -.583E+00 0.704E+01
   -.509E+02 -.316E+03 -.266E+03   0.551E+02 0.314E+03 0.271E+03   -.422E+01 0.273E+01 -.507E+01
   0.233E+03 0.229E+03 -.298E+03   -.234E+03 -.224E+03 0.293E+03   0.864E+00 -.497E+01 0.591E+01
   -.106E+02 -.919E+02 -.728E+02   0.105E+02 0.926E+02 0.733E+02   0.137E+00 -.773E+00 -.469E+00
   -.291E+01 -.130E+03 -.111E+03   0.323E+01 0.128E+03 0.115E+03   -.297E+00 0.179E+01 -.433E+01
   0.147E+03 0.343E+02 -.101E+03   -.150E+03 -.348E+02 0.985E+02   0.323E+01 0.638E+00 0.306E+01
   0.140E+03 0.345E+02 -.797E+02   -.142E+03 -.324E+02 0.763E+02   0.214E+01 -.222E+01 0.358E+01
   0.767E+02 -.794E+02 -.611E+02   -.756E+02 0.816E+02 0.582E+02   -.121E+01 -.232E+01 0.313E+01
   -.105E+02 -.156E+03 -.175E+03   0.106E+02 0.156E+03 0.172E+03   -.108E+00 -.626E+00 0.280E+01
   -.972E+02 0.784E+02 -.722E+02   0.969E+02 -.782E+02 0.718E+02   0.382E+00 -.311E+00 0.400E+00
   0.263E+02 0.141E+03 0.899E+02   -.272E+02 -.140E+03 -.946E+02   0.920E+00 -.689E+00 0.488E+01
   -.131E+03 -.228E+02 0.622E+02   0.133E+03 0.203E+02 -.584E+02   -.259E+01 0.269E+01 -.396E+01
   0.684E+01 0.140E+03 0.127E+03   -.725E+01 -.138E+03 -.131E+03   0.471E+00 -.189E+01 0.447E+01
   -.216E+01 0.102E+03 0.904E+02   0.194E+01 -.103E+03 -.911E+02   0.206E+00 0.195E+00 0.650E+00
   -.273E+03 -.388E+02 0.152E+03   0.271E+03 0.374E+02 -.154E+03   0.224E+01 0.149E+01 0.279E+01
   0.928E+02 -.890E+02 0.775E+02   -.922E+02 0.885E+02 -.781E+02   -.684E+00 0.550E+00 0.620E+00
   -.963E+02 0.188E+02 0.799E+02   0.947E+02 -.206E+02 -.773E+02   0.161E+01 0.181E+01 -.274E+01
   -.162E+03 0.101E+02 -.210E+03   0.166E+03 -.353E+02 0.224E+03   -.391E+01 0.253E+02 -.140E+02
   -.116E+03 -.492E+01 -.254E+03   0.117E+03 -.243E+02 0.267E+03   -.983E+00 0.293E+02 -.129E+02
   0.197E+03 -.134E+03 -.311E+03   -.189E+03 0.147E+03 0.336E+03   -.801E+01 -.128E+02 -.256E+02
   -.272E+03 -.333E+02 0.208E+03   0.295E+03 0.356E+02 -.214E+03   -.225E+02 -.237E+01 0.564E+01
   0.162E+03 -.117E+02 0.259E+03   -.163E+03 0.386E+02 -.275E+03   0.178E+01 -.270E+02 0.165E+02
   0.158E+03 -.117E+03 -.273E+03   -.147E+03 0.129E+03 0.294E+03   -.109E+02 -.124E+02 -.215E+02
   -.101E+03 -.172E+03 0.219E+03   0.129E+03 0.164E+03 -.230E+03   -.276E+02 0.838E+01 0.104E+02
   0.189E+02 -.240E+03 -.270E+03   0.283E+01 0.249E+03 0.296E+03   -.219E+02 -.933E+01 -.259E+02
   0.150E+03 -.168E+02 0.225E+03   -.154E+03 0.419E+02 -.239E+03   0.395E+01 -.251E+02 0.134E+02
   0.125E+03 0.489E+01 0.315E+03   -.127E+03 0.253E+02 -.331E+03   0.258E+01 -.303E+02 0.157E+02
   -.154E+03 0.257E+02 -.373E+03   0.157E+03 -.475E+02 0.396E+03   -.330E+01 0.219E+02 -.222E+02
   -.222E+03 0.849E+02 0.208E+03   0.244E+03 -.823E+02 -.213E+03   -.216E+02 -.258E+01 0.497E+01
   0.239E+03 -.224E+02 -.199E+03   -.258E+03 0.200E+02 0.204E+03   0.193E+02 0.242E+01 -.474E+01
   -.157E+03 0.151E+03 0.260E+03   0.147E+03 -.165E+03 -.282E+03   0.970E+01 0.139E+02 0.220E+02
   0.187E+03 0.144E+02 -.187E+03   -.206E+03 -.145E+02 0.187E+03   0.195E+02 0.153E+00 -.204E+00
   -.375E+02 0.208E+03 0.280E+03   0.166E+02 -.225E+03 -.300E+03   0.209E+02 0.171E+02 0.205E+02
   0.660E+02 0.143E+03 -.104E+03   -.916E+02 -.132E+03 0.102E+03   0.257E+02 -.105E+02 0.130E+01
   -.189E+03 0.212E+03 0.617E+03   0.164E+03 -.226E+03 -.653E+03   0.260E+02 0.148E+02 0.360E+02
   -.187E+03 -.263E+03 0.100E+03   0.178E+03 0.294E+03 -.934E+02   0.824E+01 -.308E+02 -.694E+01
   -.147E+03 -.302E+03 0.721E+02   0.137E+03 0.334E+03 -.676E+02   0.949E+01 -.320E+02 -.445E+01
   0.396E+03 -.688E+02 -.218E+02   -.423E+03 0.556E+02 0.367E+02   0.271E+02 0.132E+02 -.150E+02
   -.183E+03 0.278E+03 -.202E+03   0.193E+03 -.288E+03 0.217E+03   -.936E+01 0.973E+01 -.146E+02
   -.205E+03 -.369E+03 0.311E+02   0.202E+03 0.403E+03 -.243E+02   0.354E+01 -.334E+02 -.680E+01
   0.401E+03 -.182E+03 0.185E+02   -.430E+03 0.180E+03 -.609E+01   0.290E+02 0.254E+01 -.124E+02
   -.192E+03 0.244E+03 -.137E+03   0.201E+03 -.256E+03 0.151E+03   -.897E+01 0.119E+02 -.138E+02
   0.196E+03 -.267E+03 -.153E+02   -.197E+03 0.251E+03 0.407E+02   0.759E+00 0.163E+02 -.255E+02
   -.558E+02 0.305E+03 0.168E+02   0.755E+02 -.311E+03 0.628E+00   -.198E+02 0.565E+01 -.175E+02
   0.127E+03 -.301E+03 0.175E+03   -.135E+03 0.311E+03 -.189E+03   0.804E+01 -.102E+02 0.146E+02
   -.370E+03 0.237E+03 0.911E+01   0.400E+03 -.237E+03 -.231E+02   -.296E+02 -.796E+00 0.140E+02
   0.285E+03 -.142E+03 0.940E+02   -.297E+03 0.151E+03 -.102E+03   0.124E+02 -.880E+01 0.780E+01
   0.859E+02 -.318E+03 -.287E+02   -.109E+03 0.326E+03 0.151E+02   0.235E+02 -.785E+01 0.137E+02
   -.486E+03 -.585E+01 0.717E+00   0.517E+03 0.243E+02 -.610E+01   -.309E+02 -.185E+02 0.540E+01
   -.385E+03 0.209E+03 -.175E+02   0.413E+03 -.209E+03 0.318E+01   -.280E+02 -.593E+00 0.144E+02
   0.170E+03 0.360E+03 -.106E+03   -.160E+03 -.394E+03 0.103E+03   -.105E+02 0.334E+02 0.272E+01
   0.153E+03 0.275E+03 -.907E+02   -.143E+03 -.305E+03 0.854E+02   -.994E+01 0.294E+02 0.534E+01
   0.172E+03 0.278E+03 -.318E+02   -.164E+03 -.309E+03 0.259E+02   -.796E+01 0.304E+02 0.592E+01
   0.790E+02 -.110E+03 -.339E+03   -.577E+02 0.115E+03 0.365E+03   -.213E+02 -.522E+01 -.252E+02
   0.561E+02 -.245E+03 -.337E+03   -.334E+02 0.257E+03 0.359E+03   -.228E+02 -.124E+02 -.219E+02
   0.909E+02 0.979E+02 -.311E+03   -.102E+03 -.759E+02 0.328E+03   0.112E+02 -.221E+02 -.169E+02
   -.513E+02 0.255E+03 0.321E+03   0.273E+02 -.268E+03 -.343E+03   0.241E+02 0.134E+02 0.227E+02
   -.865E+02 -.104E+03 0.259E+03   0.100E+03 0.805E+02 -.274E+03   -.138E+02 0.238E+02 0.145E+02
   0.112E+03 0.131E+03 -.284E+03   -.126E+03 -.108E+03 0.299E+03   0.138E+02 -.224E+02 -.148E+02
   -.811E+02 0.148E+03 0.358E+03   0.608E+02 -.156E+03 -.383E+03   0.204E+02 0.785E+01 0.256E+02
   0.122E+03 0.553E+02 -.273E+03   -.141E+03 -.413E+02 0.293E+03   0.189E+02 -.141E+02 -.199E+02
   -.135E+03 -.114E+03 0.219E+03   0.155E+03 0.994E+02 -.228E+03   -.202E+02 0.148E+02 0.900E+01
   -.288E+03 -.182E+03 0.238E+03   0.315E+03 0.171E+03 -.240E+03   -.272E+02 0.111E+02 0.216E+01
   0.274E+02 -.265E+03 -.414E+03   -.388E+01 0.277E+03 0.434E+03   -.236E+02 -.117E+02 -.203E+02
   -.554E+02 0.265E+03 0.348E+03   0.326E+02 -.278E+03 -.368E+03   0.229E+02 0.131E+02 0.207E+02
   0.234E+03 -.102E+03 0.350E+03   -.247E+03 0.996E+02 -.369E+03   0.132E+02 0.217E+01 0.193E+02
   -.186E+03 0.851E+02 -.375E+03   0.197E+03 -.844E+02 0.397E+03   -.105E+02 -.754E+00 -.225E+02
   0.137E+03 0.341E+02 0.228E+03   -.123E+03 -.314E+02 -.225E+03   -.141E+02 -.267E+01 -.325E+01
   0.225E+03 -.519E+02 0.277E+03   -.225E+03 0.750E+02 -.296E+03   0.367E+00 -.231E+02 0.192E+02
   -.179E+03 -.501E+01 -.278E+03   0.173E+03 -.145E+02 0.300E+03   0.603E+01 0.196E+02 -.216E+02
   -.194E+03 0.797E+02 -.461E+03   0.204E+03 -.756E+02 0.486E+03   -.948E+01 -.410E+01 -.253E+02
   0.132E+03 -.234E+03 -.786E+02   -.136E+03 0.247E+03 0.583E+02   0.330E+01 -.135E+02 0.204E+02
   0.134E+03 -.310E+03 -.211E+03   -.138E+03 0.329E+03 0.203E+03   0.385E+01 -.193E+02 0.815E+01
   0.130E+03 0.287E+03 -.698E+02   -.129E+03 -.305E+03 0.439E+02   -.191E+00 0.181E+02 0.260E+02
   -.435E+03 0.463E+02 0.774E+02   0.455E+03 -.519E+02 -.854E+02   -.201E+02 0.557E+01 0.794E+01
   0.181E+03 0.337E+03 -.252E+02   -.187E+03 -.360E+03 0.943E+00   0.609E+01 0.229E+02 0.243E+02
   0.447E+02 0.125E+03 0.142E+01   -.426E+02 -.137E+03 -.265E+02   -.216E+01 0.115E+02 0.252E+02
   -.391E+03 0.872E+02 -.728E+02   0.417E+03 -.958E+02 0.549E+02   -.268E+02 0.862E+01 0.179E+02
   -.486E+03 0.170E+03 0.598E+02   0.506E+03 -.182E+03 -.653E+02   -.203E+02 0.120E+02 0.544E+01
   0.353E+03 -.390E+03 -.196E+03   -.377E+03 0.403E+03 0.167E+03   0.242E+02 -.137E+02 0.291E+02
   0.451E+03 -.355E+02 -.114E+03   -.471E+03 0.377E+02 0.121E+03   0.199E+02 -.220E+01 -.669E+01
   -.973E+02 0.280E+03 0.190E+03   0.997E+02 -.292E+03 -.183E+03   -.241E+01 0.124E+02 -.769E+01
   0.459E+03 -.202E+02 -.133E+03   -.476E+03 0.279E+02 0.142E+03   0.167E+02 -.782E+01 -.958E+01
   0.336E+03 -.400E+02 0.798E+02   -.356E+03 0.404E+02 -.606E+02   0.200E+02 -.449E+00 -.192E+02
   -.138E+03 0.227E+03 0.116E+03   0.139E+03 -.241E+03 -.955E+02   -.128E+01 0.135E+02 -.205E+02
   -.137E+03 0.304E+03 0.200E+03   0.142E+03 -.320E+03 -.193E+03   -.598E+01 0.153E+02 -.744E+01
   -.166E+03 -.322E+03 0.625E+01   0.171E+03 0.346E+03 0.182E+02   -.454E+01 -.237E+02 -.245E+02
   -.790E+02 -.270E+03 0.436E+02   0.795E+02 0.295E+03 -.217E+02   -.570E+00 -.253E+02 -.220E+02
   -.252E+03 -.308E+03 -.599E+02   0.240E+03 0.322E+03 0.812E+02   0.117E+02 -.139E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   0.192E+02 0.296E+01 0.329E+02   0.426E-12 0.455E-12 -.200E-11   -.191E+02 -.341E+01 -.328E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07183      6.40352      3.66258        -0.031693     -0.061753      0.042116
      1.42771      5.22295     11.28188         0.008992      0.039086     -0.000189
      8.38994      1.27177      6.34548         0.004934     -0.005732      0.004781
     -1.61197     10.64455      8.13555        -0.010079     -0.021041     -0.018418
      3.75193      6.65586      1.72173         0.021600     -0.021635      0.032574
     -3.13198      7.94939      8.01500        -0.008130      0.001623      0.019308
      3.80245      4.08375      3.33119         0.055136     -0.004594      0.046242
      2.99450      7.83761     11.33507        -0.006291      0.029563      0.022276
      9.92436      3.87831      6.40383         0.004713     -0.030292     -0.037502
     -3.80098     11.82341     13.06750        -0.008698      0.010419     -0.014583
     -1.64382      2.73965     12.98129         0.007313     -0.022169     -0.027181
      5.30854      9.22106     12.94168        -0.005883     -0.018869     -0.028479
      8.48101      9.14806      1.56368        -0.004378     -0.001708      0.012101
      1.56081      2.75569      1.47270        -0.030487      0.076117     -0.053567
      3.81466     11.82747      1.58150        -0.018345      0.032546     -0.004779
     -1.59441      5.26984      8.14988         0.006109      0.010391      0.013364
      3.06715      7.83698      8.22073         0.000057      0.000493     -0.008110
     10.10504      3.84879      3.35635         0.049324      0.033704      0.041380
      5.32137      1.37222      3.28757         0.021182     -0.001264      0.006804
      1.46136     10.58479     11.22465        -0.016177     -0.008005      0.009136
     -3.21163      8.00179     11.14782        -0.022782     -0.023491     -0.015166
      8.35452      6.63908      6.21666        -0.005529     -0.035619     -0.020020
      3.79947      4.15384      6.48647        -0.035537     -0.011241      0.056463
     -1.48211      2.63468      1.63235         0.045273      0.001671      0.028106
     -1.60469     10.72298     11.24680         0.037183     -0.017997     -0.008003
     -1.58801      5.29169     11.33440        -0.041087      0.028394      0.006556
      5.32356      1.33391      6.39998        -0.008707     -0.001961     -0.006099
      5.43534      9.16800      1.61145        -0.002366     -0.047429      0.055262
      5.30418      6.81126      6.52987        -0.001016     -0.024760     -0.021262
     -3.71955     11.78599      1.54915         0.024488     -0.047779      0.027540
      1.46680      5.15527      8.12728         0.038110     -0.000298     -0.032345
      1.44367     10.58917      8.10254        -0.032230      0.059243      0.066470
      8.39664      1.26689      3.20373         0.033255     -0.003498     -0.021988
      8.35355      9.20369     12.89531        -0.026208     -0.009583      0.016044
      8.54304      6.56787      3.00412         0.003020     -0.002830     -0.016477
     10.56720      0.11820     12.88574        -0.012160      0.002075      0.005032
      1.40985      2.75294     12.92088        -0.020491     -0.003283     -0.030074
     11.83546      1.25529      1.82792         0.052057      0.074798      0.006982
     -2.06420      9.30634     11.49388        -0.009012      0.001267      0.002018
     -0.09591      5.48181     11.80328        -0.007294      0.012916      0.028360
     -1.88426      6.94349      7.92630         0.023962     -0.006236      0.009743
      1.93153      6.56315      7.78754         0.005949      0.008112     -0.027000
      6.82216      1.50403      6.76962         0.021932     -0.004851      0.014165
      4.81896     10.89409     12.73266         0.003784      0.025066     -0.043550
      6.83634      9.35816      2.17303        -0.080994     -0.002549     -0.001813
     -4.96890     10.59144     12.72244         0.000854      0.032088     -0.010367
      8.83557      2.68412      2.89717        -0.017367      0.019572     -0.017624
      4.86424      5.41478      7.03234         0.006332      0.015042      0.026792
      5.01104      3.04005      3.19315        -0.012320      0.026954     -0.002294
      1.81784      8.93924     11.40102         0.005511     -0.008023      0.002325
     -0.05150     10.38154      7.70685        -0.013161     -0.013266     -0.025937
      8.74878      4.96946      6.31762        -0.027227     -0.001533     -0.027959
     -0.00067      2.38081     12.48053        -0.008672     -0.008517     -0.021331
      2.07870      1.08582      1.42133        -0.021141      0.016895     -0.010468
      7.28371      6.16249      2.23519         0.030704     -0.059216     -0.034537
     11.42967      3.69025      2.25797         0.013901      0.005163     -0.020255
     -2.50149     11.74602     11.91348        -0.050592      0.045369      0.021056
     -2.18134      4.18083     12.18505        -0.007827      0.002611      0.011110
     11.07276      4.22118      7.43622        -0.000819      0.009742      0.021074
      4.47588      7.88539      7.23255         0.024213      0.014394     -0.001172
      4.76662      0.22910      7.32599        -0.022605     -0.016037      0.003264
      4.18573      8.11605     12.35229        -0.020975     -0.006775     -0.005826
      4.82727      7.87033      2.25260         0.036189      0.059345     -0.043898
      4.25986      0.33155      2.42268        -0.009136      0.002479     -0.001055
     -4.26358      7.66606      6.92443         0.015849     -0.010841     -0.013162
      1.96126      3.83264     11.94877         0.010422     -0.035234     -0.017656
      2.57928      3.77713      2.36111        -0.012520     -0.008902     -0.036619
      2.48970     11.64427     12.11399        -0.005980      0.014561      0.017232
      9.20204      7.81678      2.41982        -0.007111     -0.009650      0.002140
      1.98858     11.65970      7.12280         0.014169      0.001915     -0.010184
      2.42012      4.11068      7.57087        -0.004607     -0.009681      0.008630
     -4.51489      8.16200     12.28992        -0.007616     -0.009609     -0.000467
      9.28487      0.23083      2.53935        -0.016608      0.014046      0.016224
     -0.04807      2.77605      2.11421         0.003101      0.005099     -0.010364
     -0.18161     10.94017     11.70069         0.004299     -0.006971      0.020144
     -2.31458      6.57982     11.62568         0.004071     -0.006756     -0.006171
      0.06320      4.90548      7.64402        -0.031832     -0.002227     -0.019126
      2.18184      9.32057      7.84347         0.039759     -0.076551     -0.016579
      4.60557      2.60136      6.72596         0.003659      0.010809      0.030509
      6.93855      9.04819     12.35724         0.010975      0.001650     -0.003354
      4.52207     10.30620      2.01630         0.054951     -0.068575      0.037465
      2.34236      1.57850     12.76984         0.011215     -0.018858      0.002749
      9.58570      5.48073      3.08265         0.040795     -0.007948      0.024338
      6.77445      7.00358      6.87453        -0.003448     -0.016003      0.031084
      6.96224      1.02434      2.79221        -0.022752      0.014597     -0.013234
     -2.52859      9.46846      7.67190        -0.010858     -0.003437     -0.008619
      2.34168      6.39577     11.79083         0.012255      0.005004      0.028193
      4.43321      5.54959      2.75094         0.001916     -0.001273      0.015147
     11.08903      1.49144     12.48654         0.006610      0.030374     -0.010057
     -4.37283     10.50096      2.03380        -0.010879      0.054900      0.006107
      9.23450      2.45185      6.92469         0.013129      0.010213      0.018291
     -1.56298      2.92518      0.13901         0.016326      0.006176      0.016290
     -1.66683     11.02351      9.71006         0.003187      0.005449     -0.003234
     -1.55961      4.90883      9.88428         0.010372     -0.015649     -0.016794
      3.52450      7.69149      9.83771        -0.000883     -0.000959     -0.007347
      5.20675      0.85591      4.97638         0.002472     -0.003917     -0.002148
      5.47698      8.93860      0.12638        -0.012986      0.042719      0.078025
     -3.11948     11.58558      0.15082         0.009686      0.010223     -0.039967
     10.52925      3.52748      4.95814         0.007149     -0.006881     -0.014319
      5.01514      6.96121      5.04063         0.037858     -0.045375     -0.011801
     -3.69733      8.03207      9.52288        -0.032463      0.001980     -0.016808
      1.48038      4.97741      9.68672        -0.023657      0.022648     -0.018422
      3.36715      4.31057      4.84601        -0.027821     -0.031623     -0.069338
     10.13632      0.10943     14.36177         0.017081     -0.019355      0.004579
      8.38147      8.92496     14.39961        -0.000030      0.000590     -0.032148
      8.49230      1.00373      4.74997        -0.000537      0.003485      0.018954
      1.53458     11.10445      9.51789        -0.018851     -0.009641     -0.051183
      1.42449      3.32815     14.32444        -0.006543      0.019727      0.047280
      7.96938      6.89546      4.43398        -0.021981      0.006448      0.026610
 -----------------------------------------------------------------------------------
    total drift:                                0.064525     -0.452748      0.116499


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.00543027 eV

  energy  without entropy=    -1007.00543027  energy(sigma->0) =    -1007.00543027
 
 d Force = 0.8975879E+00[ 0.477E-02, 0.179E+01]  d Energy = 0.8963165E+00 0.127E-02
 d Force =-0.1349271E+02[-0.186E+02,-0.843E+01]  d Ewald  =-0.1012539E+02-0.337E+01


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


    POTLOK:  cpu time      2.3383: real time      2.3440


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


 stress matrix after NEB project (eV)
      0.98407     -0.06678      0.18615
     -0.06968      0.95724     -0.03606
      0.18880     -0.03576      0.63583
  FORCES: max atom, RMS     0.097942    0.043115
  FORCE total and by dimension    0.450137    0.080994
  Stress total and by dimension    1.539863    0.984074


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


    WAVPRE:  cpu time      0.0216: real time      0.0218
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45412.23 KBytes
  max/ min on nodes  :       1646.34        979.87

    ORTHCH:  cpu time      0.1817: real time      0.1822
    POTLOK:  cpu time      2.3782: real time      2.3839
    EDDIAG:  cpu time      0.5125: real time      0.5137
     LOOP+:  cpu time    300.4597: real time    301.2503


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




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


    TRIAL :  cpu time      2.9621: real time      2.9694
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9714: real time      2.9788

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.5304269E-04  (-0.6361479E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1752204 magnetization       0.6356832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.50175756
  Ewald energy   TEWEN  =     -3163.17394733
  -Hartree energ DENC   =    -66294.51589133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.52512795
  PAW double counting   =     84528.82082606   -91966.21776818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.22242024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00547391 eV

  energy without entropy =    -1007.00547391  energy(sigma->0) =    -1007.00547391


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




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


    TRIAL :  cpu time      2.5657: real time      2.5721
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5667: real time      2.5734

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) :-0.3897832E-05  (-0.3897402E-05)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1752204 magnetization       0.6356832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.50175756
  Ewald energy   TEWEN  =     -3163.17394733
  -Hartree energ DENC   =    -66294.51589133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.52512795
  PAW double counting   =     84528.82082606   -91966.21776818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.22242414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00547781 eV

  energy without entropy =    -1007.00547781  energy(sigma->0) =    -1007.00547781


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




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


    TRIAL :  cpu time      2.2563: real time      2.2619
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2575: real time      2.2635

 eigenvalue-minimisations  :  1860
 total energy-change (2. order) :-0.4692702E-06  (-0.4691287E-06)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1752204 magnetization       0.6356832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.50175756
  Ewald energy   TEWEN  =     -3163.17394733
  -Hartree energ DENC   =    -66294.51589133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.52512795
  PAW double counting   =     84528.82082606   -91966.21776818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.22242461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00547827 eV

  energy without entropy =    -1007.00547827  energy(sigma->0) =    -1007.00547827


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




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


    TRIAL :  cpu time      2.0706: real time      2.0758
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0717: real time      2.0771

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.2003071E-06  (-0.2009842E-06)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1752204 magnetization       0.6356832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.50175756
  Ewald energy   TEWEN  =     -3163.17394733
  -Hartree energ DENC   =    -66294.51589133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.52512795
  PAW double counting   =     84528.82082606   -91966.21776818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.22242481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00547847 eV

  energy without entropy =    -1007.00547847  energy(sigma->0) =    -1007.00547847


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




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


    TRIAL :  cpu time      2.0115: real time      2.0165
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      2.1687: real time      2.1741

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.1332373E-06  (-0.1320686E-06)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1685086 magnetization       0.6360447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.50175756
  Ewald energy   TEWEN  =     -3163.17394733
  -Hartree energ DENC   =    -66294.51589133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.52512795
  PAW double counting   =     84528.82082606   -91966.21776818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.22242494
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00547861 eV

  energy without entropy =    -1007.00547861  energy(sigma->0) =    -1007.00547861


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




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


    POTLOK:  cpu time      0.5272: real time      0.5285
    SETDIJ:  cpu time      1.7922: real time      1.7965
    TRIAL :  cpu time      1.9011: real time      1.9061
    CORREC:  cpu time      3.3558: real time      3.3642
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.7312: real time      7.7506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1856068E-04  (-0.5589372E-05)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1691572 magnetization       0.6360696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.50175756
  Ewald energy   TEWEN  =     -3163.17394733
  -Hartree energ DENC   =    -66294.43695365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.52667039
  PAW double counting   =     84529.57518667   -91966.67830237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.59675005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00549717 eV

  energy without entropy =    -1007.00549717  energy(sigma->0) =    -1007.00549717


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




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


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.8903: real time      1.8948
    TRIAL :  cpu time      2.0725: real time      2.0779
    CORREC:  cpu time      3.2845: real time      3.2927
    EDDIAG:  cpu time      0.5065: real time      0.5077
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      8.3640: real time      8.3851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6496062E-05  (-0.1434991E-05)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1698959 magnetization       0.6360881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.50175756
  Ewald energy   TEWEN  =     -3163.17394733
  -Hartree energ DENC   =    -66294.54208055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.53070524
  PAW double counting   =     84529.67115630   -91966.83575516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.43418134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00550366 eV

  energy without entropy =    -1007.00550366  energy(sigma->0) =    -1007.00550366


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


  average scaling for gradient   0.8351


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0548       2 -53.7731       3 -54.1665       4 -54.1551       5 -53.1799
       6 -51.7840       7 -52.3187       8 -51.8215       9 -51.6289      10-106.0113
      11-105.8605      12-105.3343      13-105.9269      14-105.5479      15-106.0747
      16-104.6895      17-105.2804      18-105.2477      19-105.7686      20-105.6023
      21-105.4249      22-104.8471      23-105.4911      24 -84.8674      25 -85.4758
      26 -85.1488      27 -86.0000      28 -85.4839      29 -84.1929      30 -85.0707
      31 -85.1334      32 -85.9790      33 -85.5778      34 -84.9000      35 -84.7444
      36 -84.9872      37 -85.4594      38-125.3056      39-125.4974      40-126.1787
      41-123.4938      42-125.2463      43-126.7904      44-125.1736      45-125.6195
      46-125.2827      47-125.5234      48-124.7281      49-124.2609      50-123.9139
      51-126.7844      52-123.5411      53-125.5981      54-125.3477      55-124.6268
      56-125.0269      57-125.6017      58-125.3304      59-123.4259      60-124.6426
      61-126.6866      62-123.7775      63-126.3547      64-125.4012      65-123.5144
      66-126.2732      67-124.2065      68-125.2290      69-125.1667      70-126.6883
      71-125.1844      72-125.0688      73-125.6772      74-125.0825      75-125.4814
      76-125.2826      77-124.9886      78-125.7867      79-125.8617      80-125.0404
      81-125.7027      82-125.6842      83-125.1935      84-124.5231      85-125.5812
      86-125.1017      87-124.9423      88-125.9323      89-125.2414      90-125.2981
      91-125.0146      92-125.2803      93-126.5555      94-125.0901      95-123.6810
      96-125.9116      97-125.5503      98-125.3545      99-123.5418     100-124.3632
     101-123.6804     102-126.2450     103-124.0285     104-125.3693     105-125.2782
     106-126.6257     107-125.8609     108-125.5036     109-125.5326
 
 
 
 E-fermi :  -1.5372     XC(G=0):  -6.4968     alpha+bet : -5.9317

 Fermi energy:        -1.5372481723

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1143      1.00000
      2    -140.1016      1.00000
      3    -139.7211      1.00000
      4    -139.1091      1.00000
      5    -138.2533      1.00000
      6    -137.7536      1.00000
      7    -137.7232      1.00000
      8    -137.5618      1.00000
      9    -118.1203      1.00000
     10    -106.8993      1.00000
     11    -106.8352      1.00000
     12    -106.7514      1.00000
     13    -106.6838      1.00000
     14    -106.5904      1.00000
     15    -106.4282      1.00000
     16    -106.3710      1.00000
     17    -106.3171      1.00000
     18    -106.2490      1.00000
     19    -106.1542      1.00000
     20    -106.1058      1.00000
     21    -106.0706      1.00000
     22    -105.6726      1.00000
     23    -105.5133      1.00000
     24     -94.3655      1.00000
     25     -94.3501      1.00000
     26     -94.3474      1.00000
     27     -94.3357      1.00000
     28     -94.2820      1.00000
     29     -94.2718      1.00000
     30     -93.9584      1.00000
     31     -93.9528      1.00000
     32     -93.9006      1.00000
     33     -93.4134      1.00000
     34     -93.3194      1.00000
     35     -93.2159      1.00000
     36     -92.5136      1.00000
     37     -92.4527      1.00000
     38     -92.4338      1.00000
     39     -91.9985      1.00000
     40     -91.9819      1.00000
     41     -91.9579      1.00000
     42     -91.9470      1.00000
     43     -91.9218      1.00000
     44     -91.9107      1.00000
     45     -91.8182      1.00000
     46     -91.7577      1.00000
     47     -91.7510      1.00000
     48     -74.6242      1.00000
     49     -74.1112      1.00000
     50     -73.1329      1.00000
     51     -66.6394      1.00000
     52     -66.6283      1.00000
     53     -66.6167      1.00000
     54     -66.5763      1.00000
     55     -66.5626      1.00000
     56     -66.5538      1.00000
     57     -66.4929      1.00000
     58     -66.4853      1.00000
     59     -66.4634      1.00000
     60     -66.4272      1.00000
     61     -66.4154      1.00000
     62     -66.3960      1.00000
     63     -66.3450      1.00000
     64     -66.3221      1.00000
     65     -66.2919      1.00000
     66     -66.1856      1.00000
     67     -66.1567      1.00000
     68     -66.1256      1.00000
     69     -66.1251      1.00000
     70     -66.1027      1.00000
     71     -66.0762      1.00000
     72     -66.0714      1.00000
     73     -66.0444      1.00000
     74     -66.0147      1.00000
     75     -66.0074      1.00000
     76     -65.9860      1.00000
     77     -65.9392      1.00000
     78     -65.9220      1.00000
     79     -65.8867      1.00000
     80     -65.8662      1.00000
     81     -65.8422      1.00000
     82     -65.8330      1.00000
     83     -65.8237      1.00000
     84     -65.8109      1.00000
     85     -65.8012      1.00000
     86     -65.7629      1.00000
     87     -65.4501      1.00000
     88     -65.3877      1.00000
     89     -65.3631      1.00000
     90     -65.2824      1.00000
     91     -65.2413      1.00000
     92     -65.1995      1.00000
     93     -25.6042      1.00000
     94     -25.2737      1.00000
     95     -24.9510      1.00000
     96     -24.9202      1.00000
     97     -24.8734      1.00000
     98     -24.8524      1.00000
     99     -24.5923      1.00000
    100     -24.4268      1.00000
    101     -24.3652      1.00000
    102     -24.2707      1.00000
    103     -24.1956      1.00000
    104     -24.1705      1.00000
    105     -24.1407      1.00000
    106     -23.8567      1.00000
    107     -23.5787      1.00000
    108     -23.2683      1.00000
    109     -23.2323      1.00000
    110     -23.0974      1.00000
    111     -23.0054      1.00000
    112     -22.8520      1.00000
    113     -22.8450      1.00000
    114     -22.8025      1.00000
    115     -22.6167      1.00000
    116     -22.5400      1.00000
    117     -22.5236      1.00000
    118     -22.4177      1.00000
    119     -22.4068      1.00000
    120     -22.4024      1.00000
    121     -22.3538      1.00000
    122     -22.2662      1.00000
    123     -22.2496      1.00000
    124     -22.2324      1.00000
    125     -22.2048      1.00000
    126     -22.1747      1.00000
    127     -22.1673      1.00000
    128     -21.9952      1.00000
    129     -21.9871      1.00000
    130     -21.9579      1.00000
    131     -21.9445      1.00000
    132     -21.9276      1.00000
    133     -21.9246      1.00000
    134     -21.9058      1.00000
    135     -21.8808      1.00000
    136     -21.8667      1.00000
    137     -21.8638      1.00000
    138     -21.8137      1.00000
    139     -21.8044      1.00000
    140     -21.7913      1.00000
    141     -21.7722      1.00000
    142     -21.7498      1.00000
    143     -21.7253      1.00000
    144     -21.7119      1.00000
    145     -21.6955      1.00000
    146     -21.6733      1.00000
    147     -21.6597      1.00000
    148     -21.6251      1.00000
    149     -21.3123      1.00000
    150     -21.2401      1.00000
    151     -21.1728      1.00000
    152     -21.0678      1.00000
    153     -20.9354      1.00000
    154     -20.6765      1.00000
    155     -20.5131      1.00000
    156     -20.3979      1.00000
    157     -20.3836      1.00000
    158     -20.2382      1.00000
    159     -20.0025      1.00000
    160     -19.8998      1.00000
    161     -19.7757      1.00000
    162     -19.7421      1.00000
    163     -19.6600      1.00000
    164     -19.5291      1.00000
    165     -14.0221      1.00000
    166     -13.2304      1.00000
    167     -13.1603      1.00000
    168     -12.9309      1.00000
    169     -12.6484      1.00000
    170     -12.4382      1.00000
    171     -12.1288      1.00000
    172     -12.0463      1.00000
    173     -11.8283      1.00000
    174     -11.8028      1.00000
    175     -11.7359      1.00000
    176     -11.4991      1.00000
    177     -11.4166      1.00000
    178     -11.1016      1.00000
    179     -10.8798      1.00000
    180     -10.7260      1.00000
    181     -10.6738      1.00000
    182     -10.6321      1.00000
    183     -10.5180      1.00000
    184     -10.3641      1.00000
    185     -10.2148      1.00000
    186     -10.1665      1.00000
    187     -10.0494      1.00000
    188     -10.0354      1.00000
    189     -10.0043      1.00000
    190      -9.8717      1.00000
    191      -9.8118      1.00000
    192      -9.7730      1.00000
    193      -9.6395      1.00000
    194      -9.5779      1.00000
    195      -9.5006      1.00000
    196      -9.3662      1.00000
    197      -9.3501      1.00000
    198      -9.2836      1.00000
    199      -9.2029      1.00000
    200      -9.1890      1.00000
    201      -9.1238      1.00000
    202      -9.0777      1.00000
    203      -9.0113      1.00000
    204      -9.0065      1.00000
    205      -8.9550      1.00000
    206      -8.9310      1.00000
    207      -8.8710      1.00000
    208      -8.8524      1.00000
    209      -8.8273      1.00000
    210      -8.8209      1.00000
    211      -8.7394      1.00000
    212      -8.7163      1.00000
    213      -8.6342      1.00000
    214      -8.5252      1.00000
    215      -8.5216      1.00000
    216      -8.4550      1.00000
    217      -8.4030      1.00000
    218      -8.3250      1.00000
    219      -8.3175      1.00000
    220      -8.2440      1.00000
    221      -8.1962      1.00000
    222      -8.1299      1.00000
    223      -8.0365      1.00000
    224      -7.9659      1.00000
    225      -7.8051      1.00000
    226      -7.6495      1.00000
    227      -7.5388      1.00000
    228      -7.5112      1.00000
    229      -7.3999      1.00000
    230      -7.3200      1.00000
    231      -7.2989      1.00000
    232      -7.2321      1.00000
    233      -7.1214      1.00000
    234      -7.1076      1.00000
    235      -7.0401      1.00000
    236      -6.9427      1.00000
    237      -6.9095      1.00000
    238      -6.8399      1.00000
    239      -6.8291      1.00000
    240      -6.7691      1.00000
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    250      -6.4473      1.00000
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    252      -6.4032      1.00000
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    255      -6.3363      1.00000
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    262      -6.1100      1.00000
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    264      -6.0672      1.00000
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    266      -5.9737      1.00000
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    288      -5.2423      1.00000
    289      -5.2166      1.00000
    290      -5.2071      1.00000
    291      -5.1779      1.00000
    292      -5.1526      1.00000
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    294      -5.0947      1.00000
    295      -5.0728      1.00000
    296      -5.0616      1.00000
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    298      -5.0310      1.00000
    299      -5.0291      1.00000
    300      -5.0184      1.00000
    301      -5.0079      1.00000
    302      -4.9785      1.00000
    303      -4.9634      1.00000
    304      -4.9120      1.00000
    305      -4.8918      1.00000
    306      -4.8767      1.00000
    307      -4.8412      1.00000
    308      -4.7879      1.00000
    309      -4.7490      1.00000
    310      -4.7412      1.00000
    311      -4.6732      1.00000
    312      -4.6596      1.00000
    313      -4.6256      1.00000
    314      -4.6007      1.00000
    315      -4.5550      1.00000
    316      -4.5163      1.00000
    317      -4.5036      1.00000
    318      -4.4895      1.00000
    319      -4.4521      1.00000
    320      -4.4420      1.00000
    321      -4.4141      1.00000
    322      -4.3938      1.00000
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    324      -4.3404      1.00000
    325      -4.3077      1.00000
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    339      -3.9805      1.00000
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    350      -3.7344      1.00000
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    367      -3.2614      1.00000
    368      -3.2026      1.00000
    369      -3.1216      1.00000
    370      -3.0611      1.00000
    371      -3.0359      1.00000
    372      -2.9774      1.00000
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    375      -2.8177      1.00000
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    379      -2.5314      1.00000
    380      -2.5086      1.00000
    381      -2.4890      1.00000
    382      -2.4688      1.00000
    383      -2.3033      1.00000
    384      -2.2090      1.00000
    385      -2.1141      1.00000
    386      -1.8556      1.00000
    387       1.8803      0.00000
    388       3.2977      0.00000
    389       3.8153      0.00000
    390       4.1162      0.00000
    391       4.1732      0.00000
    392       4.5947      0.00000
    393       4.6845      0.00000
    394       4.8753      0.00000
    395       4.9071      0.00000
    396       4.9454      0.00000
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    411       6.1160      0.00000
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    414       6.3606      0.00000
    415       6.3814      0.00000
    416       6.4053      0.00000
    417       6.4376      0.00000
    418       6.4727      0.00000
    419       6.5003      0.00000
    420       6.5528      0.00000
    421       6.5709      0.00000
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    520       9.4935      0.00000
 Fermi energy:        -1.5372481723

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1143      1.00000
      2    -140.1016      1.00000
      3    -139.7212      1.00000
      4    -139.1083      1.00000
      5    -138.2533      1.00000
      6    -137.7536      1.00000
      7    -137.7231      1.00000
      8    -137.5618      1.00000
      9    -116.8538      1.00000
     10    -106.8993      1.00000
     11    -106.8352      1.00000
     12    -106.7513      1.00000
     13    -106.6838      1.00000
     14    -106.5904      1.00000
     15    -106.4282      1.00000
     16    -106.3709      1.00000
     17    -106.3171      1.00000
     18    -106.2490      1.00000
     19    -106.1542      1.00000
     20    -106.1058      1.00000
     21    -106.0706      1.00000
     22    -105.6725      1.00000
     23    -105.5133      1.00000
     24     -94.3655      1.00000
     25     -94.3501      1.00000
     26     -94.3474      1.00000
     27     -94.3357      1.00000
     28     -94.2820      1.00000
     29     -94.2718      1.00000
     30     -93.9584      1.00000
     31     -93.9528      1.00000
     32     -93.9006      1.00000
     33     -93.4130      1.00000
     34     -93.3187      1.00000
     35     -93.2140      1.00000
     36     -92.5137      1.00000
     37     -92.4528      1.00000
     38     -92.4338      1.00000
     39     -91.9985      1.00000
     40     -91.9818      1.00000
     41     -91.9579      1.00000
     42     -91.9470      1.00000
     43     -91.9218      1.00000
     44     -91.9106      1.00000
     45     -91.8182      1.00000
     46     -91.7578      1.00000
     47     -91.7510      1.00000
     48     -72.7978      1.00000
     49     -72.7390      1.00000
     50     -72.6971      1.00000
     51     -66.6394      1.00000
     52     -66.6283      1.00000
     53     -66.6167      1.00000
     54     -66.5763      1.00000
     55     -66.5626      1.00000
     56     -66.5538      1.00000
     57     -66.4928      1.00000
     58     -66.4853      1.00000
     59     -66.4634      1.00000
     60     -66.4272      1.00000
     61     -66.4154      1.00000
     62     -66.3960      1.00000
     63     -66.3450      1.00000
     64     -66.3221      1.00000
     65     -66.2919      1.00000
     66     -66.1856      1.00000
     67     -66.1567      1.00000
     68     -66.1255      1.00000
     69     -66.1251      1.00000
     70     -66.1026      1.00000
     71     -66.0762      1.00000
     72     -66.0713      1.00000
     73     -66.0444      1.00000
     74     -66.0147      1.00000
     75     -66.0074      1.00000
     76     -65.9860      1.00000
     77     -65.9392      1.00000
     78     -65.9220      1.00000
     79     -65.8867      1.00000
     80     -65.8662      1.00000
     81     -65.8422      1.00000
     82     -65.8329      1.00000
     83     -65.8237      1.00000
     84     -65.8109      1.00000
     85     -65.8012      1.00000
     86     -65.7629      1.00000
     87     -65.4493      1.00000
     88     -65.3876      1.00000
     89     -65.3629      1.00000
     90     -65.2824      1.00000
     91     -65.2413      1.00000
     92     -65.1995      1.00000
     93     -25.6042      1.00000
     94     -25.2737      1.00000
     95     -24.9510      1.00000
     96     -24.9201      1.00000
     97     -24.8700      1.00000
     98     -24.8512      1.00000
     99     -24.5923      1.00000
    100     -24.4268      1.00000
    101     -24.3649      1.00000
    102     -24.2705      1.00000
    103     -24.1933      1.00000
    104     -24.1495      1.00000
    105     -24.1053      1.00000
    106     -23.8567      1.00000
    107     -23.5522      1.00000
    108     -23.2680      1.00000
    109     -23.2323      1.00000
    110     -23.0972      1.00000
    111     -22.9675      1.00000
    112     -22.8518      1.00000
    113     -22.8448      1.00000
    114     -22.8025      1.00000
    115     -22.6166      1.00000
    116     -22.5400      1.00000
    117     -22.5236      1.00000
    118     -22.4108      1.00000
    119     -22.4054      1.00000
    120     -22.3658      1.00000
    121     -22.3420      1.00000
    122     -22.2650      1.00000
    123     -22.2484      1.00000
    124     -22.2312      1.00000
    125     -22.2025      1.00000
    126     -22.1746      1.00000
    127     -22.1670      1.00000
    128     -21.9882      1.00000
    129     -21.9705      1.00000
    130     -21.9572      1.00000
    131     -21.9366      1.00000
    132     -21.9249      1.00000
    133     -21.9106      1.00000
    134     -21.8829      1.00000
    135     -21.8759      1.00000
    136     -21.8639      1.00000
    137     -21.8620      1.00000
    138     -21.8118      1.00000
    139     -21.8041      1.00000
    140     -21.7829      1.00000
    141     -21.7700      1.00000
    142     -21.7497      1.00000
    143     -21.7243      1.00000
    144     -21.7105      1.00000
    145     -21.6953      1.00000
    146     -21.6731      1.00000
    147     -21.6566      1.00000
    148     -21.6248      1.00000
    149     -21.2470      1.00000
    150     -21.2095      1.00000
    151     -21.1106      1.00000
    152     -21.0480      1.00000
    153     -20.8313      1.00000
    154     -20.6758      1.00000
    155     -20.5118      1.00000
    156     -20.3973      1.00000
    157     -20.3804      1.00000
    158     -20.2382      1.00000
    159     -20.0024      1.00000
    160     -19.8992      1.00000
    161     -19.7743      1.00000
    162     -19.7414      1.00000
    163     -19.6594      1.00000
    164     -19.5282      1.00000
    165     -14.0221      1.00000
    166     -13.2304      1.00000
    167     -13.1603      1.00000
    168     -12.9309      1.00000
    169     -12.6457      1.00000
    170     -12.4363      1.00000
    171     -12.1287      1.00000
    172     -12.0463      1.00000
    173     -11.8265      1.00000
    174     -11.8027      1.00000
    175     -11.7355      1.00000
    176     -11.4983      1.00000
    177     -11.4135      1.00000
    178     -11.0778      1.00000
    179     -10.8690      1.00000
    180     -10.7254      1.00000
    181     -10.6720      1.00000
    182     -10.6183      1.00000
    183     -10.5106      1.00000
    184     -10.3635      1.00000
    185     -10.2146      1.00000
    186     -10.1658      1.00000
    187     -10.0477      1.00000
    188     -10.0315      1.00000
    189     -10.0024      1.00000
    190      -9.8696      1.00000
    191      -9.8104      1.00000
    192      -9.7711      1.00000
    193      -9.6344      1.00000
    194      -9.5749      1.00000
    195      -9.5000      1.00000
    196      -9.3651      1.00000
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    198      -9.2696      1.00000
    199      -9.1990      1.00000
    200      -9.1788      1.00000
    201      -9.1209      1.00000
    202      -9.0718      1.00000
    203      -9.0104      1.00000
    204      -8.9934      1.00000
    205      -8.9534      1.00000
    206      -8.9230      1.00000
    207      -8.8693      1.00000
    208      -8.8518      1.00000
    209      -8.8262      1.00000
    210      -8.8174      1.00000
    211      -8.7380      1.00000
    212      -8.7101      1.00000
    213      -8.6324      1.00000
    214      -8.5244      1.00000
    215      -8.4946      1.00000
    216      -8.4529      1.00000
    217      -8.4021      1.00000
    218      -8.3158      1.00000
    219      -8.2701      1.00000
    220      -8.2232      1.00000
    221      -8.1459      1.00000
    222      -8.0535      1.00000
    223      -8.0038      1.00000
    224      -7.9149      1.00000
    225      -7.6927      1.00000
    226      -7.5955      1.00000
    227      -7.5113      1.00000
    228      -7.5013      1.00000
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    230      -7.3042      1.00000
    231      -7.2624      1.00000
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    236      -6.9354      1.00000
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    238      -6.8364      1.00000
    239      -6.7827      1.00000
    240      -6.7458      1.00000
    241      -6.6791      1.00000
    242      -6.6193      1.00000
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    244      -6.5561      1.00000
    245      -6.5406      1.00000
    246      -6.5334      1.00000
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    250      -6.4279      1.00000
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    255      -6.3316      1.00000
    256      -6.3047      1.00000
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    258      -6.2343      1.00000
    259      -6.1993      1.00000
    260      -6.1903      1.00000
    261      -6.1621      1.00000
    262      -6.0968      1.00000
    263      -6.0783      1.00000
    264      -6.0564      1.00000
    265      -6.0006      1.00000
    266      -5.9585      1.00000
    267      -5.9369      1.00000
    268      -5.9137      1.00000
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    294      -5.0754      1.00000
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    300      -5.0078      1.00000
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    454       7.5932      0.00000
    455       7.6177      0.00000
    456       7.6511      0.00000
    457       7.6747      0.00000
    458       7.7028      0.00000
    459       7.7385      0.00000
    460       7.7484      0.00000
    461       7.7587      0.00000
    462       7.7907      0.00000
    463       7.8135      0.00000
    464       7.8287      0.00000
    465       7.8390      0.00000
    466       7.8604      0.00000
    467       7.9073      0.00000
    468       7.9582      0.00000
    469       7.9625      0.00000
    470       7.9962      0.00000
    471       8.0252      0.00000
    472       8.0352      0.00000
    473       8.0550      0.00000
    474       8.0803      0.00000
    475       8.1123      0.00000
    476       8.1568      0.00000
    477       8.1873      0.00000
    478       8.2076      0.00000
    479       8.2434      0.00000
    480       8.2787      0.00000
    481       8.2884      0.00000
    482       8.3192      0.00000
    483       8.3258      0.00000
    484       8.3781      0.00000
    485       8.4153      0.00000
    486       8.4291      0.00000
    487       8.4741      0.00000
    488       8.4818      0.00000
    489       8.5480      0.00000
    490       8.5697      0.00000
    491       8.6114      0.00000
    492       8.6449      0.00000
    493       8.6637      0.00000
    494       8.6868      0.00000
    495       8.7015      0.00000
    496       8.7292      0.00000
    497       8.7623      0.00000
    498       8.8002      0.00000
    499       8.8290      0.00000
    500       8.8561      0.00000
    501       8.8910      0.00000
    502       8.9205      0.00000
    503       8.9279      0.00000
    504       8.9757      0.00000
    505       9.0281      0.00000
    506       9.0365      0.00000
    507       9.0550      0.00000
    508       9.0719      0.00000
    509       9.1454      0.00000
    510       9.1853      0.00000
    511       9.2090      0.00000
    512       9.2266      0.00000
    513       9.2490      0.00000
    514       9.2933      0.00000
    515       9.3297      0.00000
    516       9.3445      0.00000
    517       9.3679      0.00000
    518       9.4069      0.00000
    519       9.4223      0.00000
    520       9.4966      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
-79.636  16.904 -16.812   0.058   0.006  -0.018   0.051   0.005
 16.904   3.728  -6.520  -0.007  -0.002   0.001  -0.006  -0.002
-16.812  -6.520  15.654   0.016  -0.002   0.003   0.009  -0.003
  0.058  -0.007   0.016 -75.539  -0.293  -0.061 -65.828  -0.245
  0.006  -0.002  -0.002  -0.293 -76.341   0.238  -0.245 -66.500
 -0.018   0.001   0.003  -0.061   0.238 -76.265  -0.053   0.195
  0.051  -0.006   0.009 -65.828  -0.245  -0.053 -57.417  -0.206
  0.005  -0.002  -0.003  -0.245 -66.500   0.195  -0.206 -57.981
 -0.016   0.000   0.004  -0.053   0.195 -66.438  -0.046   0.161
  0.025  -0.011   0.004   7.046  -0.167  -0.023   3.725  -0.152
  0.007   0.003  -0.003  -0.167   6.597   0.155  -0.152   3.317
 -0.005   0.003  -0.004  -0.023   0.155   6.641  -0.019   0.143
 -0.066   0.009   0.006  -0.023   0.001   0.038  -0.023   0.001
 -0.312   0.073  -0.068   0.005   0.043   0.001   0.003   0.038
 -0.270   0.062  -0.071  -0.022   0.008   0.015  -0.019   0.008
  0.251  -0.070   0.094   0.001  -0.011   0.013   0.001  -0.011
 -0.388   0.088  -0.072  -0.043   0.004  -0.014  -0.037   0.004
  0.059  -0.002  -0.001   0.008  -0.005  -0.030   0.008  -0.003
  0.315  -0.042  -0.030  -0.007  -0.025  -0.005  -0.006  -0.023
  0.265  -0.040  -0.007   0.019  -0.003  -0.011   0.017  -0.004
 -0.266   0.049   0.034  -0.005   0.004  -0.012  -0.003   0.004
  0.393  -0.049  -0.052   0.028  -0.003   0.016   0.026  -0.002
 -0.050  -0.005  -0.010   0.009   0.006   0.020   0.011   0.005
 -0.295  -0.018  -0.057   0.007   0.009   0.006   0.008   0.004
 -0.242  -0.004  -0.054  -0.015  -0.003   0.004  -0.013  -0.003
  0.254   0.007   0.050   0.006   0.006   0.007   0.005   0.006
 -0.366  -0.027  -0.065  -0.015   0.000  -0.009  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.010  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.005   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.002   0.011   0.029  -0.032   0.009   0.027
  0.001   0.000  -0.002  -0.007  -0.034  -0.014  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.003   0.003   0.154   0.075   0.053   0.123   0.064
  0.001   0.002  -0.001  -0.041  -0.041   0.197  -0.029  -0.035
 -0.005  -0.004   0.002   0.086   0.095  -0.060   0.067   0.075
 -0.003  -0.004   0.000  -0.096   0.023  -0.081  -0.078   0.016
 -0.001   0.001  -0.005  -0.060  -0.258   0.206  -0.051  -0.213
 -0.004  -0.001  -0.000  -0.013   0.248   0.003  -0.006   0.205
 -0.009  -0.008  -0.004  -0.035   0.018   0.095  -0.030   0.015
 pseudopotential strength for first ion, spin component:           2
-79.546  16.659 -16.632   0.055   0.008  -0.031   0.048   0.007
 16.659   3.727  -6.584  -0.005  -0.003   0.006  -0.004  -0.003
-16.632  -6.584  15.543   0.014   0.002  -0.005   0.008   0.001
  0.055  -0.005   0.014 -75.186   0.038  -0.017 -65.528   0.038
  0.008  -0.003   0.002   0.038 -75.112  -0.052   0.038 -65.454
 -0.031   0.006  -0.005  -0.017  -0.052 -75.144  -0.012  -0.045
  0.048  -0.004   0.008 -65.528   0.038  -0.012 -57.163   0.036
  0.007  -0.003   0.001   0.038 -65.454  -0.045   0.036 -57.092
 -0.027   0.005  -0.005  -0.012  -0.045 -65.476  -0.008  -0.039
  0.021  -0.013   0.003   7.384  -0.039  -0.033   4.015  -0.045
  0.012   0.004  -0.007  -0.039   7.307  -0.018  -0.045   3.926
 -0.019   0.001  -0.004  -0.033  -0.018   7.257  -0.034  -0.015
 -0.015   0.016  -0.017  -0.030  -0.005   0.034  -0.028  -0.004
  0.056   0.014  -0.013   0.006   0.043  -0.005   0.005   0.038
  0.045  -0.002   0.003  -0.019   0.015   0.014  -0.016   0.013
 -0.068   0.016  -0.021  -0.005  -0.028   0.008  -0.004  -0.024
  0.042   0.026  -0.019  -0.041   0.001  -0.021  -0.036   0.001
  0.034  -0.009  -0.031   0.017   0.003  -0.025   0.016   0.003
  0.009  -0.017  -0.125  -0.009  -0.026   0.003  -0.008  -0.023
 -0.012  -0.009  -0.072   0.014  -0.011  -0.010   0.013  -0.011
  0.036   0.004   0.085   0.003   0.023  -0.007   0.003   0.019
  0.044  -0.024  -0.173   0.026   0.001   0.023   0.023   0.001
 -0.050  -0.016   0.016  -0.002  -0.003   0.015   0.001  -0.002
 -0.063  -0.028   0.064   0.011   0.011  -0.003   0.012   0.006
 -0.015  -0.005   0.042  -0.008   0.008   0.002  -0.006   0.007
 -0.017  -0.003  -0.036  -0.003  -0.015   0.003  -0.002  -0.013
 -0.108  -0.043   0.079  -0.010  -0.004  -0.016  -0.005  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.012   0.033
 -0.002   0.001   0.006   0.020  -0.033   0.071   0.021  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.020  -0.044  -0.075  -0.013  -0.039
  0.000   0.000  -0.002  -0.033  -0.093   0.085  -0.026  -0.068
  0.002   0.001  -0.002   0.034   0.090   0.037   0.030   0.066
  0.006  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.018  -0.151  -0.053  -0.024  -0.135
  0.003  -0.002   0.003  -0.075   0.129  -0.217  -0.070   0.113
 -0.004  -0.002  -0.004   0.074  -0.002   0.108   0.066  -0.004
 -0.004  -0.002  -0.003   0.040   0.163   0.259   0.040   0.149
  0.000  -0.002   0.003   0.108   0.319  -0.297   0.099   0.282
 -0.003  -0.003   0.001  -0.153  -0.265  -0.125  -0.133  -0.243
 -0.009  -0.007  -0.004   0.016  -0.021   0.065   0.019  -0.019
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.896   0.002  -0.031  -0.082   0.009   0.033   0.088  -0.007  -0.000  -0.002  -0.000  -0.057  -0.126  -0.030   0.009
  0.005   0.002   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.031  -0.001   2.705   0.472  -0.038  -0.752  -0.502   0.044   0.023   0.013  -0.001  -0.069  -0.051  -0.012   0.028
 -0.000  -0.082   0.000   0.472   3.993  -0.685  -0.502  -2.128   0.738   0.013   0.058  -0.019  -0.006   0.058  -0.001   0.012
 -0.001   0.009   0.000  -0.038  -0.685   3.836   0.044   0.738  -1.958  -0.001  -0.019   0.052   0.011  -0.007   0.012  -0.004
 -0.001   0.033   0.000  -0.752  -0.502   0.044   0.804   0.534  -0.049  -0.021  -0.014   0.001   0.076   0.056   0.012  -0.031
  0.000   0.088   0.000  -0.502  -2.128   0.738   0.534   2.273  -0.794  -0.014  -0.059   0.020   0.007  -0.064   0.001  -0.013
  0.001  -0.007  -0.000   0.044   0.738  -1.958  -0.049  -0.794   2.088   0.001   0.020  -0.053  -0.012   0.008  -0.013   0.004
 -0.000  -0.000  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.002   0.000   0.013   0.058  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000  -0.000
 -0.000  -0.000   0.000  -0.001  -0.019   0.052   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.000   0.000   0.000
  0.000  -0.057  -0.000  -0.069  -0.006   0.011   0.076   0.007  -0.012  -0.003  -0.001   0.000   1.959   0.017   0.085  -0.182
 -0.001  -0.126   0.001  -0.051   0.058  -0.007   0.056  -0.064   0.008  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.056
 -0.001  -0.030   0.001  -0.012  -0.001   0.012   0.012   0.001  -0.013  -0.000   0.000   0.000   0.085  -0.029   1.932   0.215
  0.001   0.009  -0.002   0.028   0.012  -0.004  -0.031  -0.013   0.004   0.001  -0.000   0.000  -0.182   0.056   0.215   1.566
 -0.001  -0.179   0.001  -0.060   0.018   0.041   0.065  -0.019  -0.044  -0.002   0.001   0.001  -0.008  -0.016  -0.002  -0.008
 -0.001  -0.005   0.000   0.028   0.027  -0.006  -0.030  -0.029   0.007   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000   0.001  -0.038   0.023  -0.001   0.041  -0.025   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.037   0.000  -0.012  -0.020   0.010   0.013   0.022  -0.011  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.023
  0.001  -0.072  -0.000   0.020   0.014   0.008  -0.022  -0.015  -0.009   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.028  -0.015  -0.004   0.030   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000   0.000  -0.005   0.003   0.000   0.005  -0.003   0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.002  -0.001  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.004  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001   0.000  -0.043  -0.033  -0.008   0.033   0.033   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.021   0.036  -0.064  -0.018  -0.039   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.002   0.002   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.008  -0.016  -0.009  -0.009   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.008  -0.000   0.023   0.109  -0.065  -0.022  -0.104   0.062   0.001   0.003  -0.002   0.000  -0.002   0.002   0.002
 -0.000  -0.003  -0.000  -0.008  -0.087   0.034   0.015   0.079  -0.033  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.004   0.007  -0.040   0.006  -0.009   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.003  -0.003  -0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.006  -0.002  -0.007   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.046  -0.001  -0.018  -0.012  -0.002   0.019   0.012   0.002  -0.001  -0.000  -0.000   0.068  -0.010  -0.072   0.163
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.018   0.000   0.007   0.003  -0.002  -0.002  -0.001   0.000   0.001   0.001  -0.000  -0.012   0.007   0.018  -0.034
 -0.000  -0.012   0.000   0.003   0.005  -0.001  -0.001   0.009  -0.005   0.001   0.002  -0.001  -0.016   0.000   0.017  -0.039
 -0.000  -0.002  -0.000  -0.002  -0.001  -0.002   0.000  -0.005   0.012  -0.000  -0.001   0.002  -0.009  -0.002   0.006  -0.015
  0.000   0.019  -0.000  -0.002  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.013  -0.008  -0.019   0.037
  0.000   0.012  -0.000  -0.001   0.009  -0.005  -0.002  -0.026   0.013  -0.000  -0.000  -0.000   0.018  -0.000  -0.018   0.042
  0.000   0.002  -0.000   0.000  -0.005   0.012   0.001   0.013  -0.024  -0.000  -0.000  -0.000   0.009   0.002  -0.006   0.017
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.068  -0.000  -0.012  -0.016  -0.009   0.013   0.018   0.009  -0.000  -0.001  -0.000   0.075  -0.017  -0.085   0.185
 -0.000  -0.010   0.000   0.007   0.000  -0.002  -0.008  -0.000   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.045
 -0.000  -0.072   0.001   0.018   0.017   0.006  -0.019  -0.018  -0.006   0.001   0.001   0.000  -0.085   0.021   0.097  -0.211
  0.000   0.163  -0.001  -0.034  -0.039  -0.015   0.037   0.042   0.017  -0.001  -0.001  -0.001   0.185  -0.045  -0.211   0.464
  0.000   0.015   0.000   0.005  -0.004  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.010   0.000  -0.009   0.023
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.031
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.005   0.007   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001  -0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.001   0.002
  0.000  -0.000   0.000   0.005   0.001  -0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.004  -0.003  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.006  -0.005   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.2722: real time      0.2728
    STRESS:  cpu time      2.8164: real time      2.8232
    FORCOR:  cpu time      0.4147: real time      0.4158
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   965.50176   965.50176   965.50176
  Ewald   -1045.52191   278.11353 -2396.10536  3043.03336 -1993.91120  2401.12981
  Hartree 21946.51669 23426.48949 20921.56734  2759.58470 -1863.13402  2253.96366
  E(xc)   -4578.56918 -4578.10087 -4577.39122     0.29326    -0.18807     0.51386
  Local  -36247.87580-39086.81132-33892.70064 -5803.12506  3865.41764 -4663.77827
  n-local   447.78300   445.24061   434.37528    -3.60568     8.70908     0.66059
  augment  3755.90174  3768.04253  3759.93726    -0.02703    -3.91000     4.23845
  Kinetic 14757.05767 14782.33727 14785.29573     3.73694   -13.04107     3.45866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.79396     0.81300     0.48015    -0.10951    -0.05765     0.18676
  in kB       0.53655     0.54941     0.32448    -0.07401    -0.03896     0.12621
  external pressure =        0.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2370.83
      direct lattice vectors                 reciprocal lattice vectors
    13.785649368  0.052329994 -0.091147480     0.072381782  0.042030643  0.000321741
    -6.853193701 11.801392350  0.081622122    -0.000322892  0.084550288 -0.000293553
    -0.093746109  0.050128840 14.541403345     0.000455511 -0.000211134  0.068772818

  length of vectors
    13.786050006 13.647189728 14.541791928     0.083700662  0.084551414  0.068774651


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.381E+02 -.137E+03 0.411E+02   0.351E+02 0.138E+03 -.386E+02   0.292E+01 -.966E+00 -.243E+01
   -.171E+03 0.187E+03 -.131E+03   0.175E+03 -.181E+03 0.134E+03   -.358E+01 -.671E+01 -.277E+01
   -.248E+03 0.206E+03 -.162E+03   0.253E+03 -.197E+03 0.166E+03   -.499E+01 -.863E+01 -.345E+01
   0.248E+03 -.142E+03 0.134E+03   -.253E+03 0.135E+03 -.135E+03   0.531E+01 0.742E+01 0.125E+01
   0.867E+03 -.165E+03 0.623E+03   -.885E+03 0.163E+03 -.638E+03   0.180E+02 0.218E+01 0.150E+02
   0.243E+03 -.170E+03 0.190E+03   -.245E+03 0.162E+03 -.188E+03   0.154E+01 0.795E+01 -.154E+01
   0.373E+03 0.980E+02 0.129E+03   -.376E+03 -.105E+03 -.126E+03   0.301E+01 0.701E+01 -.295E+01
   -.232E+03 0.793E+02 -.207E+03   0.235E+03 -.744E+02 0.204E+03   -.331E+01 -.487E+01 0.343E+01
   -.277E+03 0.152E+03 -.287E+03   0.282E+03 -.145E+03 0.284E+03   -.441E+01 -.643E+01 0.275E+01
   -.203E+03 -.121E+03 0.152E+03   0.202E+03 0.119E+03 -.151E+03   0.982E+00 0.208E+01 -.120E+01
   0.281E+03 -.494E+02 0.169E+03   -.281E+03 0.490E+02 -.168E+03   0.527E+00 0.376E+00 -.153E+01
   -.119E+03 0.118E+03 0.247E+03   0.114E+03 -.121E+03 -.249E+03   0.492E+01 0.364E+01 0.169E+01
   -.312E+03 -.254E+02 -.921E+02   0.313E+03 0.249E+02 0.920E+02   -.167E+01 0.500E+00 0.995E-01
   0.953E+02 -.132E+03 -.132E+03   -.930E+02 0.134E+03 0.135E+03   -.238E+01 -.229E+01 -.341E+01
   0.215E+03 0.101E+03 -.115E+03   -.212E+03 -.988E+02 0.114E+03   -.260E+01 -.220E+01 0.106E+01
   -.942E+02 0.274E+03 0.156E+03   0.877E+02 -.271E+03 -.159E+03   0.655E+01 -.227E+01 0.237E+01
   -.175E+03 -.194E+03 0.202E+03   0.181E+03 0.191E+03 -.195E+03   -.568E+01 0.284E+01 -.724E+01
   -.283E+03 -.971E+02 0.275E+03   0.287E+03 0.961E+02 -.267E+03   -.385E+01 0.946E+00 -.800E+01
   -.816E+01 0.378E+03 0.239E+03   0.664E+01 -.371E+03 -.239E+03   0.154E+01 -.683E+01 0.627E+00
   0.223E+02 -.331E+03 -.208E+03   -.201E+02 0.324E+03 0.210E+03   -.219E+01 0.762E+01 -.257E+01
   0.253E+03 0.140E+03 -.244E+03   -.255E+03 -.140E+03 0.236E+03   0.195E+01 -.581E+00 0.705E+01
   -.509E+02 -.316E+03 -.266E+03   0.552E+02 0.314E+03 0.271E+03   -.422E+01 0.273E+01 -.507E+01
   0.233E+03 0.229E+03 -.298E+03   -.234E+03 -.225E+03 0.293E+03   0.870E+00 -.497E+01 0.590E+01
   -.106E+02 -.919E+02 -.728E+02   0.106E+02 0.926E+02 0.733E+02   0.156E+00 -.769E+00 -.469E+00
   -.290E+01 -.130E+03 -.111E+03   0.322E+01 0.128E+03 0.115E+03   -.302E+00 0.180E+01 -.433E+01
   0.147E+03 0.343E+02 -.101E+03   -.150E+03 -.348E+02 0.985E+02   0.323E+01 0.639E+00 0.306E+01
   0.140E+03 0.345E+02 -.797E+02   -.142E+03 -.324E+02 0.763E+02   0.214E+01 -.222E+01 0.358E+01
   0.767E+02 -.794E+02 -.611E+02   -.756E+02 0.816E+02 0.582E+02   -.120E+01 -.232E+01 0.314E+01
   -.105E+02 -.156E+03 -.175E+03   0.106E+02 0.156E+03 0.172E+03   -.106E+00 -.626E+00 0.280E+01
   -.972E+02 0.784E+02 -.722E+02   0.969E+02 -.781E+02 0.718E+02   0.379E+00 -.302E+00 0.395E+00
   0.263E+02 0.141E+03 0.899E+02   -.272E+02 -.140E+03 -.946E+02   0.912E+00 -.689E+00 0.488E+01
   -.131E+03 -.228E+02 0.622E+02   0.133E+03 0.203E+02 -.584E+02   -.259E+01 0.268E+01 -.397E+01
   0.683E+01 0.140E+03 0.127E+03   -.725E+01 -.138E+03 -.131E+03   0.475E+00 -.188E+01 0.448E+01
   -.216E+01 0.102E+03 0.905E+02   0.193E+01 -.103E+03 -.911E+02   0.205E+00 0.198E+00 0.644E+00
   -.273E+03 -.388E+02 0.152E+03   0.271E+03 0.374E+02 -.154E+03   0.223E+01 0.148E+01 0.280E+01
   0.928E+02 -.890E+02 0.775E+02   -.922E+02 0.885E+02 -.781E+02   -.681E+00 0.555E+00 0.613E+00
   -.963E+02 0.188E+02 0.799E+02   0.947E+02 -.206E+02 -.773E+02   0.162E+01 0.181E+01 -.274E+01
   -.162E+03 0.101E+02 -.210E+03   0.166E+03 -.353E+02 0.224E+03   -.391E+01 0.253E+02 -.140E+02
   -.116E+03 -.490E+01 -.254E+03   0.117E+03 -.243E+02 0.267E+03   -.980E+00 0.293E+02 -.129E+02
   0.197E+03 -.134E+03 -.311E+03   -.189E+03 0.147E+03 0.336E+03   -.802E+01 -.128E+02 -.256E+02
   -.272E+03 -.333E+02 0.208E+03   0.295E+03 0.356E+02 -.214E+03   -.225E+02 -.237E+01 0.564E+01
   0.162E+03 -.117E+02 0.259E+03   -.163E+03 0.386E+02 -.275E+03   0.179E+01 -.270E+02 0.165E+02
   0.158E+03 -.117E+03 -.273E+03   -.147E+03 0.129E+03 0.294E+03   -.109E+02 -.124E+02 -.215E+02
   -.101E+03 -.172E+03 0.219E+03   0.129E+03 0.164E+03 -.230E+03   -.276E+02 0.838E+01 0.104E+02
   0.189E+02 -.240E+03 -.270E+03   0.280E+01 0.249E+03 0.296E+03   -.219E+02 -.933E+01 -.259E+02
   0.150E+03 -.168E+02 0.225E+03   -.154E+03 0.419E+02 -.239E+03   0.396E+01 -.251E+02 0.134E+02
   0.125E+03 0.491E+01 0.315E+03   -.127E+03 0.253E+02 -.331E+03   0.258E+01 -.303E+02 0.157E+02
   -.154E+03 0.257E+02 -.373E+03   0.157E+03 -.475E+02 0.396E+03   -.330E+01 0.219E+02 -.222E+02
   -.222E+03 0.849E+02 0.208E+03   0.244E+03 -.823E+02 -.213E+03   -.216E+02 -.258E+01 0.497E+01
   0.239E+03 -.224E+02 -.199E+03   -.258E+03 0.200E+02 0.204E+03   0.193E+02 0.242E+01 -.474E+01
   -.157E+03 0.151E+03 0.260E+03   0.147E+03 -.165E+03 -.282E+03   0.969E+01 0.139E+02 0.220E+02
   0.187E+03 0.144E+02 -.187E+03   -.206E+03 -.145E+02 0.187E+03   0.195E+02 0.153E+00 -.204E+00
   -.375E+02 0.208E+03 0.280E+03   0.166E+02 -.225E+03 -.300E+03   0.209E+02 0.171E+02 0.205E+02
   0.659E+02 0.143E+03 -.104E+03   -.916E+02 -.132E+03 0.102E+03   0.257E+02 -.105E+02 0.130E+01
   -.189E+03 0.212E+03 0.617E+03   0.164E+03 -.226E+03 -.653E+03   0.260E+02 0.148E+02 0.360E+02
   -.187E+03 -.263E+03 0.100E+03   0.178E+03 0.294E+03 -.934E+02   0.824E+01 -.308E+02 -.694E+01
   -.147E+03 -.302E+03 0.721E+02   0.137E+03 0.334E+03 -.676E+02   0.949E+01 -.320E+02 -.445E+01
   0.396E+03 -.688E+02 -.218E+02   -.423E+03 0.556E+02 0.367E+02   0.271E+02 0.132E+02 -.150E+02
   -.183E+03 0.278E+03 -.202E+03   0.193E+03 -.288E+03 0.217E+03   -.936E+01 0.973E+01 -.146E+02
   -.205E+03 -.369E+03 0.311E+02   0.202E+03 0.403E+03 -.243E+02   0.354E+01 -.334E+02 -.680E+01
   0.401E+03 -.182E+03 0.185E+02   -.430E+03 0.180E+03 -.610E+01   0.290E+02 0.254E+01 -.124E+02
   -.192E+03 0.244E+03 -.137E+03   0.201E+03 -.256E+03 0.151E+03   -.897E+01 0.119E+02 -.138E+02
   0.196E+03 -.267E+03 -.153E+02   -.197E+03 0.251E+03 0.407E+02   0.753E+00 0.163E+02 -.255E+02
   -.558E+02 0.305E+03 0.168E+02   0.755E+02 -.311E+03 0.638E+00   -.198E+02 0.564E+01 -.175E+02
   0.127E+03 -.301E+03 0.175E+03   -.135E+03 0.311E+03 -.189E+03   0.804E+01 -.102E+02 0.146E+02
   -.370E+03 0.237E+03 0.912E+01   0.400E+03 -.237E+03 -.231E+02   -.296E+02 -.798E+00 0.140E+02
   0.285E+03 -.142E+03 0.940E+02   -.297E+03 0.151E+03 -.102E+03   0.124E+02 -.880E+01 0.780E+01
   0.859E+02 -.318E+03 -.287E+02   -.109E+03 0.326E+03 0.151E+02   0.235E+02 -.786E+01 0.137E+02
   -.486E+03 -.589E+01 0.742E+00   0.517E+03 0.243E+02 -.613E+01   -.309E+02 -.185E+02 0.541E+01
   -.385E+03 0.209E+03 -.175E+02   0.413E+03 -.209E+03 0.317E+01   -.280E+02 -.591E+00 0.144E+02
   0.170E+03 0.361E+03 -.106E+03   -.160E+03 -.394E+03 0.103E+03   -.105E+02 0.334E+02 0.272E+01
   0.153E+03 0.275E+03 -.907E+02   -.143E+03 -.305E+03 0.853E+02   -.994E+01 0.294E+02 0.534E+01
   0.172E+03 0.278E+03 -.318E+02   -.164E+03 -.309E+03 0.259E+02   -.797E+01 0.304E+02 0.592E+01
   0.790E+02 -.110E+03 -.339E+03   -.578E+02 0.115E+03 0.365E+03   -.213E+02 -.522E+01 -.252E+02
   0.561E+02 -.245E+03 -.337E+03   -.333E+02 0.257E+03 0.359E+03   -.228E+02 -.124E+02 -.219E+02
   0.909E+02 0.979E+02 -.311E+03   -.102E+03 -.759E+02 0.328E+03   0.112E+02 -.221E+02 -.169E+02
   -.514E+02 0.255E+03 0.321E+03   0.274E+02 -.268E+03 -.343E+03   0.241E+02 0.134E+02 0.227E+02
   -.865E+02 -.104E+03 0.259E+03   0.100E+03 0.805E+02 -.274E+03   -.137E+02 0.238E+02 0.145E+02
   0.112E+03 0.131E+03 -.284E+03   -.126E+03 -.108E+03 0.299E+03   0.138E+02 -.224E+02 -.148E+02
   -.811E+02 0.148E+03 0.358E+03   0.608E+02 -.156E+03 -.383E+03   0.204E+02 0.785E+01 0.256E+02
   0.122E+03 0.553E+02 -.273E+03   -.141E+03 -.413E+02 0.293E+03   0.189E+02 -.141E+02 -.199E+02
   -.135E+03 -.114E+03 0.219E+03   0.155E+03 0.994E+02 -.228E+03   -.202E+02 0.148E+02 0.900E+01
   -.288E+03 -.182E+03 0.238E+03   0.315E+03 0.171E+03 -.240E+03   -.272E+02 0.111E+02 0.216E+01
   0.274E+02 -.265E+03 -.414E+03   -.389E+01 0.277E+03 0.434E+03   -.236E+02 -.117E+02 -.203E+02
   -.554E+02 0.265E+03 0.348E+03   0.326E+02 -.278E+03 -.368E+03   0.229E+02 0.131E+02 0.207E+02
   0.234E+03 -.102E+03 0.350E+03   -.247E+03 0.996E+02 -.369E+03   0.132E+02 0.217E+01 0.193E+02
   -.186E+03 0.851E+02 -.375E+03   0.197E+03 -.844E+02 0.397E+03   -.105E+02 -.754E+00 -.225E+02
   0.137E+03 0.341E+02 0.228E+03   -.123E+03 -.314E+02 -.225E+03   -.141E+02 -.267E+01 -.325E+01
   0.225E+03 -.519E+02 0.277E+03   -.225E+03 0.750E+02 -.296E+03   0.368E+00 -.231E+02 0.192E+02
   -.179E+03 -.497E+01 -.278E+03   0.173E+03 -.146E+02 0.300E+03   0.603E+01 0.196E+02 -.216E+02
   -.194E+03 0.798E+02 -.461E+03   0.204E+03 -.757E+02 0.486E+03   -.948E+01 -.410E+01 -.253E+02
   0.132E+03 -.234E+03 -.786E+02   -.136E+03 0.247E+03 0.583E+02   0.329E+01 -.135E+02 0.204E+02
   0.134E+03 -.310E+03 -.211E+03   -.138E+03 0.329E+03 0.203E+03   0.385E+01 -.193E+02 0.815E+01
   0.130E+03 0.287E+03 -.698E+02   -.129E+03 -.305E+03 0.439E+02   -.191E+00 0.181E+02 0.260E+02
   -.435E+03 0.463E+02 0.774E+02   0.455E+03 -.519E+02 -.854E+02   -.201E+02 0.557E+01 0.794E+01
   0.181E+03 0.337E+03 -.252E+02   -.187E+03 -.360E+03 0.938E+00   0.609E+01 0.229E+02 0.243E+02
   0.447E+02 0.125E+03 0.144E+01   -.426E+02 -.137E+03 -.265E+02   -.216E+01 0.115E+02 0.252E+02
   -.391E+03 0.872E+02 -.729E+02   0.417E+03 -.958E+02 0.550E+02   -.267E+02 0.861E+01 0.179E+02
   -.486E+03 0.170E+03 0.598E+02   0.506E+03 -.182E+03 -.653E+02   -.203E+02 0.120E+02 0.544E+01
   0.353E+03 -.390E+03 -.196E+03   -.377E+03 0.403E+03 0.167E+03   0.242E+02 -.137E+02 0.291E+02
   0.451E+03 -.355E+02 -.114E+03   -.471E+03 0.377E+02 0.121E+03   0.199E+02 -.220E+01 -.669E+01
   -.973E+02 0.280E+03 0.190E+03   0.997E+02 -.292E+03 -.183E+03   -.240E+01 0.124E+02 -.769E+01
   0.459E+03 -.202E+02 -.133E+03   -.476E+03 0.279E+02 0.142E+03   0.167E+02 -.782E+01 -.958E+01
   0.336E+03 -.400E+02 0.797E+02   -.356E+03 0.404E+02 -.606E+02   0.200E+02 -.451E+00 -.192E+02
   -.138E+03 0.227E+03 0.116E+03   0.139E+03 -.241E+03 -.954E+02   -.128E+01 0.135E+02 -.206E+02
   -.137E+03 0.304E+03 0.200E+03   0.142E+03 -.320E+03 -.193E+03   -.598E+01 0.153E+02 -.744E+01
   -.166E+03 -.322E+03 0.622E+01   0.171E+03 0.346E+03 0.182E+02   -.454E+01 -.237E+02 -.245E+02
   -.790E+02 -.270E+03 0.436E+02   0.795E+02 0.295E+03 -.217E+02   -.570E+00 -.253E+02 -.220E+02
   -.252E+03 -.308E+03 -.599E+02   0.240E+03 0.322E+03 0.812E+02   0.117E+02 -.139E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   0.192E+02 0.296E+01 0.329E+02   -.219E-11 0.114E-12 0.227E-12   -.192E+02 -.341E+01 -.328E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07183      6.40351      3.66258        -0.020934     -0.055332      0.059337
      1.42772      5.22295     11.28185         0.008843      0.037452     -0.000542
      8.38994      1.27175      6.34546         0.007466     -0.001511      0.005329
     -1.61195     10.64456      8.13554        -0.013543     -0.023878     -0.019486
      3.75193      6.65585      1.72173         0.020920     -0.026208      0.033895
     -3.13198      7.94939      8.01499        -0.008819     -0.002526      0.016308
      3.80246      4.08375      3.33119         0.050389     -0.002942      0.041246
      2.99451      7.83760     11.33505        -0.004740      0.029222      0.020464
      9.92437      3.87830      6.40383         0.005740     -0.027284     -0.038293
     -3.80097     11.82339     13.06746        -0.008002      0.011527     -0.016117
     -1.64382      2.73966     12.98126         0.006909     -0.022424     -0.026417
      5.30856      9.22105     12.94167        -0.003919     -0.018097     -0.031208
      8.48102      9.14805      1.56368        -0.006383     -0.001234      0.010936
      1.56081      2.75568      1.47271        -0.029788      0.077560     -0.055686
      3.81467     11.82745      1.58151        -0.015586      0.029945     -0.003273
     -1.59441      5.26983      8.14986         0.003708      0.010770      0.013946
      3.06716      7.83697      8.22072        -0.000207     -0.000167     -0.009384
     10.10504      3.84878      3.35634         0.043352      0.032330      0.041683
      5.32138      1.37222      3.28757         0.019174     -0.000084      0.008375
      1.46138     10.58478     11.22463        -0.016003     -0.007682      0.008308
     -3.21162      8.00179     11.14780        -0.023207     -0.023585     -0.016028
      8.35453      6.63908      6.21665        -0.005744     -0.034408     -0.020048
      3.79948      4.15384      6.48645        -0.034833     -0.010329      0.053535
     -1.48221      2.63466      1.63234         0.059897      0.004480      0.027885
     -1.60466     10.72292     11.24676         0.033245     -0.011538     -0.006747
     -1.58799      5.29169     11.33437        -0.042375      0.028120      0.006862
      5.32357      1.33392      6.39997        -0.008015     -0.002895     -0.005829
      5.43533      9.16801      1.61140         0.000709     -0.050097      0.061730
      5.30417      6.81125      6.52987         0.001297     -0.025420     -0.021289
     -3.71954     11.78592      1.54918         0.021662     -0.039552      0.022910
      1.46685      5.15526      8.12728         0.030883      0.000863     -0.034102
      1.44366     10.58922      8.10256        -0.028494      0.049461      0.059925
      8.39663      1.26683      3.20372         0.035457      0.004697     -0.020598
      8.35357      9.20366     12.89532        -0.027053     -0.006834      0.010829
      8.54309      6.56792      3.00411        -0.002047     -0.011185     -0.014071
     10.56721      0.11817     12.88575        -0.010241      0.005871      0.000526
      1.40986      2.75297     12.92084        -0.019139     -0.008305     -0.027785
     11.83549      1.25532      1.82792         0.048768      0.070651      0.007171
     -2.06418      9.30636     11.49385        -0.009566     -0.002804      0.001675
     -0.09590      5.48181     11.80325        -0.007124      0.013455      0.028355
     -1.88425      6.94348      7.92628         0.023239     -0.005684      0.009857
      1.93154      6.56314      7.78753         0.006857      0.007852     -0.027228
      6.82217      1.50403      6.76960         0.021161     -0.004665      0.013884
      4.81897     10.89408     12.73264         0.003771      0.024696     -0.043454
      6.83638      9.35814      2.17305        -0.084720     -0.001461     -0.003399
     -4.96889     10.59145     12.72240         0.000377      0.031263     -0.010528
      8.83560      2.68415      2.89717        -0.019506      0.013789     -0.017912
      4.86425      5.41479      7.03232         0.005447      0.012273      0.027267
      5.01104      3.04005      3.19315        -0.011672      0.025859     -0.002265
      1.81785      8.93923     11.40100         0.004916     -0.006654      0.002178
     -0.05149     10.38153      7.70683        -0.013016     -0.013338     -0.026406
      8.74879      4.96945      6.31762        -0.027655     -0.001653     -0.028567
     -0.00065      2.38081     12.48050        -0.009722     -0.008111     -0.021843
      2.07868      1.08584      1.42133        -0.016644      0.010706     -0.010686
      7.28369      6.16248      2.23519         0.033773     -0.059012     -0.032871
     11.42970      3.69022      2.25796         0.010875      0.007336     -0.018169
     -2.50150     11.74602     11.91346        -0.047691      0.042900      0.018886
     -2.18133      4.18082     12.18501        -0.008074      0.003508      0.010962
     11.07278      4.22117      7.43622        -0.001498      0.009546      0.021175
      4.47589      7.88538      7.23253         0.023831      0.014847      0.000005
      4.76663      0.22910      7.32597        -0.022797     -0.015528      0.003018
      4.18575      8.11605     12.35226        -0.020761     -0.006068     -0.005048
      4.82726      7.87029      2.25262         0.035006      0.056184     -0.042425
      4.25985      0.33154      2.42266        -0.007214      0.003060      0.000947
     -4.26359      7.66605      6.92441         0.017004     -0.010676     -0.012583
      1.96127      3.83262     11.94876         0.010955     -0.033394     -0.019647
      2.57927      3.77713      2.36110        -0.009076     -0.006819     -0.034867
      2.48971     11.64426     12.11396        -0.005473      0.014787      0.017221
      9.20202      7.81672      2.41985        -0.005455     -0.006089     -0.000121
      1.98858     11.65968      7.12280         0.014444      0.002097     -0.010433
      2.42011      4.11069      7.57086        -0.000115     -0.012478      0.006386
     -4.51488      8.16200     12.28989        -0.007670     -0.009642     -0.000483
      9.28487      0.23084      2.53937        -0.015498      0.012486      0.014898
     -0.04800      2.77605      2.11422        -0.008346      0.004769     -0.012528
     -0.18162     10.94016     11.70066         0.006982     -0.007108      0.018965
     -2.31457      6.57982     11.62565         0.004665     -0.006313     -0.006119
      0.06318      4.90547      7.64400        -0.025915     -0.001866     -0.017645
      2.18187      9.32053      7.84345         0.034878     -0.068051     -0.015004
      4.60558      2.60134      6.72594         0.003012      0.012467      0.030942
      6.93855      9.04818     12.35721         0.011449      0.001671     -0.002098
      4.52207     10.30618      2.01630         0.055770     -0.068110      0.037942
      2.34239      1.57849     12.76981         0.009417     -0.016424      0.003029
      9.58571      5.48071      3.08265         0.040996     -0.007482      0.024125
      6.77447      7.00358      6.87451        -0.006539     -0.016567      0.031466
      6.96227      1.02434      2.79222        -0.025061      0.013684     -0.014128
     -2.52860      9.46843      7.67187        -0.006410      0.004460     -0.007918
      2.34169      6.39576     11.79080         0.012230      0.005208      0.028816
      4.43322      5.54959      2.75094        -0.000304     -0.002561      0.014068
     11.08906      1.49146     12.48651         0.006360      0.029127     -0.009877
     -4.37281     10.50098      2.03378        -0.012963      0.050737      0.007134
      9.23453      2.45186      6.92468         0.008912      0.003206      0.018217
     -1.56297      2.92518      0.13900         0.014916      0.005719      0.017368
     -1.66682     11.02350      9.71003         0.003725      0.005598     -0.003056
     -1.55960      4.90883      9.88425         0.010553     -0.016139     -0.016573
      3.52451      7.69149      9.83769        -0.000137     -0.001406     -0.004443
      5.20675      0.85592      4.97638         0.003127     -0.003961     -0.003161
      5.47698      8.93859      0.12641        -0.012891      0.042943      0.074652
     -3.11949     11.58557      0.15081         0.009921      0.009906     -0.039463
     10.52926      3.52748      4.95815         0.008203     -0.007096     -0.018363
      5.01514      6.96121      5.04061         0.037975     -0.046767     -0.010095
     -3.69732      8.03206      9.52284        -0.033331      0.002311     -0.011734
      1.48039      4.97741      9.68668        -0.023131      0.022301     -0.018257
      3.36716      4.31057      4.84601        -0.027880     -0.031768     -0.069169
     10.13635      0.10943     14.36171         0.016616     -0.019307      0.003269
      8.38149      8.92496     14.39956         0.000037      0.000020     -0.030141
      8.49232      1.00374      4.74997        -0.000409      0.003872      0.019167
      1.53459     11.10443      9.51784        -0.018772     -0.006929     -0.044546
      1.42450      3.32814     14.32440        -0.006754      0.021996      0.046558
      7.96938      6.89544      4.43398        -0.020955      0.005861      0.026523
 -----------------------------------------------------------------------------------
    total drift:                                0.063468     -0.450474      0.124088


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.00550366 eV

  energy  without entropy=    -1007.00550366  energy(sigma->0) =    -1007.00550366
 
 d Force = 0.5219527E-05[-0.382E-06, 0.108E-04]  d Energy = 0.7339630E-04-0.682E-04
 d Force =-0.4216589E-01[-0.422E-01,-0.421E-01]  d Ewald  =-0.3467177E-01-0.749E-02


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


    POTLOK:  cpu time      2.3306: real time      2.3385


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


 stress matrix after NEB project (eV)
      0.79396     -0.10661      0.18676
     -0.10951      0.81300     -0.05795
      0.18941     -0.05765      0.48015
  FORCES: max atom, RMS     0.100019    0.042122
  FORCE total and by dimension    0.439767    0.084720
  Stress total and by dimension    1.273844    0.812996


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


    WAVPRE:  cpu time      0.0196: real time      0.0198
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45370.47 KBytes
  max/ min on nodes  :       1644.26        978.92

    ORTHCH:  cpu time      0.1772: real time      0.1776
    POTLOK:  cpu time      2.3550: real time      2.3607
    EDDIAG:  cpu time      0.5111: real time      0.5124
     LOOP+:  cpu time     38.9356: real time     39.0358


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




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


    TRIAL :  cpu time      3.2473: real time      3.2553
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2548: real time      3.2629

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.7304885E-02  (-0.2893625E+00)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1698959 magnetization       0.6360881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66269.94185335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.40201135
  PAW double counting   =     84529.65369885   -91966.83986871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.25585007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.99819228 eV

  energy without entropy =    -1006.99819228  energy(sigma->0) =    -1006.99819228


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




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


    TRIAL :  cpu time      3.2926: real time      3.3008
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2935: real time      3.3021

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.1085942E-01  (-0.1085941E-01)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1698959 magnetization       0.6360881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66269.94185335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.40201135
  PAW double counting   =     84529.65369885   -91966.83986871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.26670949
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00905170 eV

  energy without entropy =    -1007.00905170  energy(sigma->0) =    -1007.00905170


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




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


    TRIAL :  cpu time      3.6439: real time      3.6529
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6449: real time      3.6543

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.1079175E-02  (-0.1079177E-02)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1698959 magnetization       0.6360881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66269.94185335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.40201135
  PAW double counting   =     84529.65369885   -91966.83986871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.26778866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01013088 eV

  energy without entropy =    -1007.01013088  energy(sigma->0) =    -1007.01013088


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




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


    TRIAL :  cpu time      3.2998: real time      3.3080
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3013: real time      3.3096

 eigenvalue-minimisations  :  3580
 total energy-change (2. order) :-0.9158935E-04  (-0.9158773E-04)
 number of electron     771.0000012 magnetization       1.0000001
 augmentation part      164.1698959 magnetization       0.6360881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66269.94185335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.40201135
  PAW double counting   =     84529.65369885   -91966.83986871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.26788025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01022246 eV

  energy without entropy =    -1007.01022246  energy(sigma->0) =    -1007.01022246


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




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


    TRIAL :  cpu time      2.4724: real time      2.4786
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1631: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      2.6370: real time      2.6436

 eigenvalue-minimisations  :  2260
 total energy-change (2. order) :-0.1612266E-04  (-0.1612252E-04)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1430886 magnetization       0.6344544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66269.94185335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.40201135
  PAW double counting   =     84529.65369885   -91966.83986871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.26789637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01023859 eV

  energy without entropy =    -1007.01023859  energy(sigma->0) =    -1007.01023859


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




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


    POTLOK:  cpu time      0.4561: real time      0.4572
    SETDIJ:  cpu time      1.7607: real time      1.7649
    TRIAL :  cpu time      1.9114: real time      1.9164
    CORREC:  cpu time      3.2035: real time      3.2115
    CHARGE:  cpu time      0.1532: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.4862: real time      7.5051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1312646E-01  (-0.1345570E-02)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1349213 magnetization       0.6341104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66299.29807118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.15763348
  PAW double counting   =     84459.68603983   -91894.89818381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21853.62820010
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.99711212 eV

  energy without entropy =    -1006.99711212  energy(sigma->0) =    -1006.99711212


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




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


    POTLOK:  cpu time      0.4552: real time      0.4563
    SETDIJ:  cpu time      1.8477: real time      1.8521
    TRIAL :  cpu time      2.0035: real time      2.0087
    CORREC:  cpu time      3.2353: real time      3.2434
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.6945: real time      7.7138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1322638E-02  (-0.3154908E-02)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1369711 magnetization       0.6341544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66297.07090117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.05226588
  PAW double counting   =     84459.54326132   -91893.97060722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.53612322
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.99843476 eV

  energy without entropy =    -1006.99843476  energy(sigma->0) =    -1006.99843476


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




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


    POTLOK:  cpu time      0.4635: real time      0.4646
    SETDIJ:  cpu time      1.8513: real time      1.8588
    TRIAL :  cpu time      2.0189: real time      2.0257
    CORREC:  cpu time      3.2627: real time      3.2719
    CHARGE:  cpu time      0.1609: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.7583: real time      7.7837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3151500E-02  (-0.4265623E-03)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1270114 magnetization       0.6348797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66288.53063813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.47935098
  PAW double counting   =     84477.43446016   -91913.14970635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.21872259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00158626 eV

  energy without entropy =    -1007.00158626  energy(sigma->0) =    -1007.00158626


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




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


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.8458: real time      1.8509
    TRIAL :  cpu time      1.9560: real time      1.9617
    CORREC:  cpu time      3.2812: real time      3.2906
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.6941: real time      7.7160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3739155E-03  (-0.4148866E-03)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1084694 magnetization       0.6355361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66287.87659403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.42219888
  PAW double counting   =     84480.69879324   -91916.38860845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.84141948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00196018 eV

  energy without entropy =    -1007.00196018  energy(sigma->0) =    -1007.00196018


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4557: real time      0.4570
    SETDIJ:  cpu time      1.8598: real time      1.8650
    TRIAL :  cpu time      1.9482: real time      1.9539
    CORREC:  cpu time      3.2218: real time      3.2309
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.6380: real time      7.6600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3805813E-03  (-0.3077051E-03)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1007838 magnetization       0.6351910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66286.67255818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.34556844
  PAW double counting   =     84483.48764828   -91918.63845647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.50821248
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00234076 eV

  energy without entropy =    -1007.00234076  energy(sigma->0) =    -1007.00234076


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4577
    SETDIJ:  cpu time      1.8601: real time      1.8653
    TRIAL :  cpu time      1.8951: real time      1.9008
    CORREC:  cpu time      3.2195: real time      3.2286
    CHARGE:  cpu time      0.1532: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.5853: real time      7.6098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3549340E-03  (-0.2506539E-03)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1090505 magnetization       0.6349361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66285.72324273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.29184379
  PAW double counting   =     84484.76104576   -91919.70577937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.61023280
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00269569 eV

  energy without entropy =    -1007.00269569  energy(sigma->0) =    -1007.00269569


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4645: real time      0.4656
    SETDIJ:  cpu time      1.9246: real time      1.9299
    TRIAL :  cpu time      1.8980: real time      1.9037
    CORREC:  cpu time      3.3436: real time      3.3533
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.7838: real time      7.8062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3871925E-03  (-0.7708511E-03)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1558285 magnetization       0.6351358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66285.62187170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.27414832
  PAW double counting   =     84485.89788291   -91921.46574613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.07116594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00308289 eV

  energy without entropy =    -1007.00308289  energy(sigma->0) =    -1007.00308289


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4518: real time      0.4531
    SETDIJ:  cpu time      1.8559: real time      1.8611
    TRIAL :  cpu time      1.9624: real time      1.9682
    CORREC:  cpu time      3.2534: real time      3.2625
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.6768: real time      7.6989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6185563E-03  (-0.4051147E-03)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1523127 magnetization       0.6356736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66283.02309418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.12247468
  PAW double counting   =     84486.23607219   -91923.63350935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.68931444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00370144 eV

  energy without entropy =    -1007.00370144  energy(sigma->0) =    -1007.00370144


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4613
    SETDIJ:  cpu time      1.9001: real time      1.9052
    TRIAL :  cpu time      1.8911: real time      1.8967
    CORREC:  cpu time      3.2260: real time      3.2351
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.6313: real time      7.6535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3028431E-03  (-0.1739392E-03)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1468000 magnetization       0.6361752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66283.22486860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.13003100
  PAW double counting   =     84486.60170751   -91923.80042894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.69411491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00400428 eV

  energy without entropy =    -1007.00400428  energy(sigma->0) =    -1007.00400428


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4523: real time      0.4538
    SETDIJ:  cpu time      1.8908: real time      1.8958
    TRIAL :  cpu time      1.9053: real time      1.9110
    CORREC:  cpu time      3.2726: real time      3.2823
    CHARGE:  cpu time      0.1791: real time      0.1796
    --------------------------------------------
      LOOP:  cpu time      7.7012: real time      7.7238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4606813E-04  (-0.1040695E-03)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1431556 magnetization       0.6363325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66283.27426845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.13196073
  PAW double counting   =     84486.85539891   -91923.65802687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.04278432
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00405035 eV

  energy without entropy =    -1007.00405035  energy(sigma->0) =    -1007.00405035


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5244: real time      0.5256
    SETDIJ:  cpu time      1.8402: real time      1.8453
    TRIAL :  cpu time      1.9040: real time      1.9097
    CORREC:  cpu time      3.3212: real time      3.3305
    CHARGE:  cpu time      0.1531: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.7438: real time      7.7662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1094323E-04  (-0.4608208E-04)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1443639 magnetization       0.6361275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66283.34918152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.13552967
  PAW double counting   =     84487.07759232   -91923.56990073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.28174880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00403941 eV

  energy without entropy =    -1007.00403941  energy(sigma->0) =    -1007.00403941


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4552
    SETDIJ:  cpu time      1.8865: real time      1.8917
    TRIAL :  cpu time      2.0657: real time      2.0719
    CORREC:  cpu time      3.2767: real time      3.2859
    CHARGE:  cpu time      0.1572: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.8410: real time      7.8637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1430394E-04  (-0.4214671E-04)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1455426 magnetization       0.6359055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66283.50598703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.14270839
  PAW double counting   =     84487.22691056   -91923.75139602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.09995927
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00405371 eV

  energy without entropy =    -1007.00405371  energy(sigma->0) =    -1007.00405371


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4757: real time      0.4773
    SETDIJ:  cpu time      1.8870: real time      1.8922
    TRIAL :  cpu time      1.8969: real time      1.9024
    CORREC:  cpu time      3.2357: real time      3.2450
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.6485: real time      7.6708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5650800E-06  (-0.2391934E-04)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1460374 magnetization       0.6359760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66283.63861211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.14979639
  PAW double counting   =     84487.33763431   -91923.84319759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.99334380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00405315 eV

  energy without entropy =    -1007.00405315  energy(sigma->0) =    -1007.00405315


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4510: real time      0.4524
    SETDIJ:  cpu time      1.8421: real time      1.8470
    TRIAL :  cpu time      1.8927: real time      1.8984
    CORREC:  cpu time      3.2838: real time      3.2933
    CHARGE:  cpu time      0.1817: real time      0.1822
    --------------------------------------------
      LOOP:  cpu time      7.6526: real time      7.6746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8089177E-05  (-0.1587249E-04)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1467288 magnetization       0.6359752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66283.71380905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.15410728
  PAW double counting   =     84487.37774582   -91923.86975145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.93602349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00406124 eV

  energy without entropy =    -1007.00406124  energy(sigma->0) =    -1007.00406124


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5313: real time      0.5327
    SETDIJ:  cpu time      1.8795: real time      1.8847
    TRIAL :  cpu time      1.9550: real time      1.9608
    CORREC:  cpu time      3.2452: real time      3.2543
    CHARGE:  cpu time      0.1633: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      7.7754: real time      7.7977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2653556E-05  (-0.1282418E-04)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1470426 magnetization       0.6359568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66283.82757334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.15981258
  PAW double counting   =     84487.45168922   -91923.95815784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.81350417
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00406389 eV

  energy without entropy =    -1007.00406389  energy(sigma->0) =    -1007.00406389


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4738: real time      0.4754
    SETDIJ:  cpu time      1.8632: real time      1.8684
    TRIAL :  cpu time      1.9388: real time      1.9445
    CORREC:  cpu time      3.2354: real time      3.2445
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.6706: real time      7.6929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2647881E-05  (-0.1042562E-04)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1477343 magnetization       0.6359515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66283.87180671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.16272007
  PAW double counting   =     84487.45717826   -91923.94498397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.79084385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00406654 eV

  energy without entropy =    -1007.00406654  energy(sigma->0) =    -1007.00406654


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4832: real time      0.4846
    SETDIJ:  cpu time      1.8597: real time      1.8649
    TRIAL :  cpu time      1.8966: real time      1.9022
    CORREC:  cpu time      3.2352: real time      3.2443
    EDDIAG:  cpu time      0.5116: real time      0.5130
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      8.1462: real time      8.1693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2605055E-05  (-0.8173395E-05)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1478534 magnetization       0.6359270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.73062173
  Ewald energy   TEWEN  =     -3170.02379368
  -Hartree energ DENC   =    -66283.98170809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.16797496
  PAW double counting   =     84487.52829220   -91924.04267409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.65962378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00406914 eV

  energy without entropy =    -1007.00406914  energy(sigma->0) =    -1007.00406914


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


  average scaling for gradient   0.4561


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0856       2 -53.7833       3 -54.1711       4 -54.1664       5 -53.1906
       6 -51.8000       7 -52.3187       8 -51.8337       9 -51.6496      10-105.9951
      11-105.8656      12-105.3540      13-105.9493      14-105.5370      15-106.0973
      16-104.6907      17-105.2781      18-105.2539      19-105.7773      20-105.6365
      21-105.4430      22-104.8562      23-105.5218      24 -84.8560      25 -85.4906
      26 -85.1549      27 -86.0142      28 -85.4569      29 -84.2016      30 -85.0634
      31 -85.1466      32 -85.9922      33 -85.5851      34 -84.9040      35 -84.7571
      36 -84.9990      37 -85.4656      38-125.2992      39-125.5024      40-126.1682
      41-123.4986      42-125.2566      43-126.7933      44-125.1745      45-125.6154
      46-125.2716      47-125.5299      48-124.7404      49-124.2691      50-123.9353
      51-126.7927      52-123.5484      53-125.6099      54-125.3106      55-124.6403
      56-125.0085      57-125.5935      58-125.3316      59-123.4257      60-124.6376
      61-126.6936      62-123.7950      63-126.3645      64-125.4015      65-123.5176
      66-126.2707      67-124.1847      68-125.2456      69-125.1751      70-126.6901
      71-125.2159      72-125.0688      73-125.6995      74-125.1002      75-125.5100
      76-125.3089      77-124.9890      78-125.7681      79-125.8740      80-125.0561
      81-125.6708      82-125.6836      83-125.2009      84-124.5252      85-125.5735
      86-125.1181      87-124.9499      88-125.9511      89-125.2501      90-125.3082
      91-125.0244      92-125.2592      93-126.5650      94-125.0895      95-123.6803
      96-125.9276      97-125.5171      98-125.3387      99-123.5686     100-124.3935
     101-123.6981     102-126.2451     103-124.0408     104-125.3811     105-125.2850
     106-126.6254     107-125.9041     108-125.5001     109-125.5426
 
 
 
 E-fermi :  -1.5490     XC(G=0):  -6.4937     alpha+bet : -5.9269

 Fermi energy:        -1.5490445183

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1187      1.00000
      2    -140.1126      1.00000
      3    -139.7316      1.00000
      4    -139.1200      1.00000
      5    -138.2530      1.00000
      6    -137.7657      1.00000
      7    -137.7394      1.00000
      8    -137.5832      1.00000
      9    -118.1509      1.00000
     10    -106.9221      1.00000
     11    -106.8188      1.00000
     12    -106.7738      1.00000
     13    -106.6887      1.00000
     14    -106.5991      1.00000
     15    -106.4625      1.00000
     16    -106.3597      1.00000
     17    -106.3476      1.00000
     18    -106.2671      1.00000
     19    -106.1740      1.00000
     20    -106.1035      1.00000
     21    -106.0771      1.00000
     22    -105.6816      1.00000
     23    -105.5144      1.00000
     24     -94.3702      1.00000
     25     -94.3612      1.00000
     26     -94.3520      1.00000
     27     -94.3471      1.00000
     28     -94.2867      1.00000
     29     -94.2829      1.00000
     30     -93.9692      1.00000
     31     -93.9640      1.00000
     32     -93.9115      1.00000
     33     -93.4242      1.00000
     34     -93.3306      1.00000
     35     -93.2268      1.00000
     36     -92.5136      1.00000
     37     -92.4522      1.00000
     38     -92.4336      1.00000
     39     -92.0111      1.00000
     40     -91.9986      1.00000
     41     -91.9702      1.00000
     42     -91.9592      1.00000
     43     -91.9383      1.00000
     44     -91.9271      1.00000
     45     -91.8400      1.00000
     46     -91.7797      1.00000
     47     -91.7726      1.00000
     48     -74.6529      1.00000
     49     -74.1427      1.00000
     50     -73.1635      1.00000
     51     -66.6623      1.00000
     52     -66.6509      1.00000
     53     -66.6399      1.00000
     54     -66.5598      1.00000
     55     -66.5464      1.00000
     56     -66.5374      1.00000
     57     -66.5155      1.00000
     58     -66.5080      1.00000
     59     -66.4860      1.00000
     60     -66.4323      1.00000
     61     -66.4204      1.00000
     62     -66.4010      1.00000
     63     -66.3539      1.00000
     64     -66.3307      1.00000
     65     -66.3007      1.00000
     66     -66.2204      1.00000
     67     -66.1910      1.00000
     68     -66.1592      1.00000
     69     -66.1144      1.00000
     70     -66.1069      1.00000
     71     -66.0918      1.00000
     72     -66.0752      1.00000
     73     -66.0603      1.00000
     74     -66.0452      1.00000
     75     -66.0259      1.00000
     76     -66.0041      1.00000
     77     -65.9572      1.00000
     78     -65.9417      1.00000
     79     -65.9068      1.00000
     80     -65.8638      1.00000
     81     -65.8623      1.00000
     82     -65.8309      1.00000
     83     -65.8303      1.00000
     84     -65.8172      1.00000
     85     -65.7990      1.00000
     86     -65.7695      1.00000
     87     -65.4593      1.00000
     88     -65.3968      1.00000
     89     -65.3721      1.00000
     90     -65.2834      1.00000
     91     -65.2425      1.00000
     92     -65.2007      1.00000
     93     -25.5992      1.00000
     94     -25.2691      1.00000
     95     -24.9380      1.00000
     96     -24.9154      1.00000
     97     -24.8868      1.00000
     98     -24.8488      1.00000
     99     -24.5838      1.00000
    100     -24.4247      1.00000
    101     -24.3477      1.00000
    102     -24.2714      1.00000
    103     -24.1960      1.00000
    104     -24.1657      1.00000
    105     -24.1374      1.00000
    106     -23.8556      1.00000
    107     -23.5822      1.00000
    108     -23.2716      1.00000
    109     -23.2311      1.00000
    110     -23.0907      1.00000
    111     -23.0132      1.00000
    112     -22.8543      1.00000
    113     -22.8490      1.00000
    114     -22.8031      1.00000
    115     -22.6244      1.00000
    116     -22.5376      1.00000
    117     -22.5194      1.00000
    118     -22.4288      1.00000
    119     -22.4009      1.00000
    120     -22.3992      1.00000
    121     -22.3507      1.00000
    122     -22.2596      1.00000
    123     -22.2436      1.00000
    124     -22.2192      1.00000
    125     -22.2054      1.00000
    126     -22.1882      1.00000
    127     -22.1548      1.00000
    128     -21.9954      1.00000
    129     -21.9862      1.00000
    130     -21.9626      1.00000
    131     -21.9478      1.00000
    132     -21.9342      1.00000
    133     -21.9250      1.00000
    134     -21.9098      1.00000
    135     -21.8753      1.00000
    136     -21.8693      1.00000
    137     -21.8447      1.00000
    138     -21.8232      1.00000
    139     -21.8174      1.00000
    140     -21.7915      1.00000
    141     -21.7699      1.00000
    142     -21.7483      1.00000
    143     -21.7199      1.00000
    144     -21.7136      1.00000
    145     -21.6925      1.00000
    146     -21.6681      1.00000
    147     -21.6501      1.00000
    148     -21.6296      1.00000
    149     -21.3178      1.00000
    150     -21.2374      1.00000
    151     -21.1748      1.00000
    152     -21.0695      1.00000
    153     -20.9621      1.00000
    154     -20.6883      1.00000
    155     -20.5188      1.00000
    156     -20.4070      1.00000
    157     -20.3690      1.00000
    158     -20.2459      1.00000
    159     -20.0225      1.00000
    160     -19.9007      1.00000
    161     -19.7869      1.00000
    162     -19.7416      1.00000
    163     -19.6730      1.00000
    164     -19.5276      1.00000
    165     -14.0236      1.00000
    166     -13.2264      1.00000
    167     -13.1591      1.00000
    168     -12.9366      1.00000
    169     -12.6421      1.00000
    170     -12.4383      1.00000
    171     -12.1281      1.00000
    172     -12.0458      1.00000
    173     -11.8238      1.00000
    174     -11.8005      1.00000
    175     -11.7400      1.00000
    176     -11.4964      1.00000
    177     -11.4151      1.00000
    178     -11.1057      1.00000
    179     -10.8822      1.00000
    180     -10.7255      1.00000
    181     -10.6754      1.00000
    182     -10.6331      1.00000
    183     -10.5174      1.00000
    184     -10.3685      1.00000
    185     -10.2057      1.00000
    186     -10.1608      1.00000
    187     -10.0477      1.00000
    188     -10.0351      1.00000
    189     -10.0044      1.00000
    190      -9.8756      1.00000
    191      -9.8101      1.00000
    192      -9.7781      1.00000
    193      -9.6424      1.00000
    194      -9.5802      1.00000
    195      -9.5018      1.00000
    196      -9.3644      1.00000
    197      -9.3509      1.00000
    198      -9.2872      1.00000
    199      -9.2021      1.00000
    200      -9.1898      1.00000
    201      -9.1238      1.00000
    202      -9.0809      1.00000
    203      -9.0101      1.00000
    204      -9.0060      1.00000
    205      -8.9545      1.00000
    206      -8.9271      1.00000
    207      -8.8694      1.00000
    208      -8.8518      1.00000
    209      -8.8293      1.00000
    210      -8.8215      1.00000
    211      -8.7466      1.00000
    212      -8.7146      1.00000
    213      -8.6329      1.00000
    214      -8.5249      1.00000
    215      -8.5245      1.00000
    216      -8.4510      1.00000
    217      -8.4088      1.00000
    218      -8.3311      1.00000
    219      -8.3245      1.00000
    220      -8.2487      1.00000
    221      -8.2013      1.00000
    222      -8.1337      1.00000
    223      -8.0367      1.00000
    224      -7.9660      1.00000
    225      -7.8041      1.00000
    226      -7.6551      1.00000
    227      -7.5435      1.00000
    228      -7.5222      1.00000
    229      -7.4050      1.00000
    230      -7.3293      1.00000
    231      -7.3056      1.00000
    232      -7.2419      1.00000
    233      -7.1204      1.00000
    234      -7.1053      1.00000
    235      -7.0441      1.00000
    236      -6.9385      1.00000
    237      -6.9160      1.00000
    238      -6.8424      1.00000
    239      -6.8281      1.00000
    240      -6.7735      1.00000
    241      -6.6884      1.00000
    242      -6.6287      1.00000
    243      -6.5846      1.00000
    244      -6.5609      1.00000
    245      -6.5436      1.00000
    246      -6.5329      1.00000
    247      -6.5119      1.00000
    248      -6.4732      1.00000
    249      -6.4590      1.00000
    250      -6.4480      1.00000
    251      -6.4231      1.00000
    252      -6.4024      1.00000
    253      -6.3748      1.00000
    254      -6.3595      1.00000
    255      -6.3353      1.00000
    256      -6.3284      1.00000
    257      -6.2872      1.00000
    258      -6.2650      1.00000
    259      -6.2348      1.00000
    260      -6.1945      1.00000
    261      -6.1825      1.00000
    262      -6.1122      1.00000
    263      -6.0838      1.00000
    264      -6.0683      1.00000
    265      -6.0127      1.00000
    266      -5.9739      1.00000
    267      -5.9367      1.00000
    268      -5.9162      1.00000
    269      -5.8389      1.00000
    270      -5.8316      1.00000
    271      -5.8203      1.00000
    272      -5.7996      1.00000
    273      -5.7850      1.00000
    274      -5.7583      1.00000
    275      -5.7225      1.00000
    276      -5.6983      1.00000
    277      -5.6709      1.00000
    278      -5.6053      1.00000
    279      -5.4923      1.00000
    280      -5.4649      1.00000
    281      -5.4282      1.00000
    282      -5.4200      1.00000
    283      -5.4070      1.00000
    284      -5.3508      1.00000
    285      -5.3261      1.00000
    286      -5.3079      1.00000
    287      -5.2689      1.00000
    288      -5.2425      1.00000
    289      -5.2150      1.00000
    290      -5.2027      1.00000
    291      -5.1782      1.00000
    292      -5.1484      1.00000
    293      -5.1168      1.00000
    294      -5.0961      1.00000
    295      -5.0721      1.00000
    296      -5.0631      1.00000
    297      -5.0456      1.00000
    298      -5.0324      1.00000
    299      -5.0303      1.00000
    300      -5.0208      1.00000
    301      -5.0084      1.00000
    302      -4.9818      1.00000
    303      -4.9663      1.00000
    304      -4.9192      1.00000
    305      -4.8970      1.00000
    306      -4.8840      1.00000
    307      -4.8466      1.00000
    308      -4.7997      1.00000
    309      -4.7549      1.00000
    310      -4.7486      1.00000
    311      -4.6781      1.00000
    312      -4.6658      1.00000
    313      -4.6294      1.00000
    314      -4.6098      1.00000
    315      -4.5623      1.00000
    316      -4.5204      1.00000
    317      -4.5069      1.00000
    318      -4.4947      1.00000
    319      -4.4588      1.00000
    320      -4.4486      1.00000
    321      -4.4175      1.00000
    322      -4.3969      1.00000
    323      -4.3665      1.00000
    324      -4.3327      1.00000
    325      -4.3085      1.00000
    326      -4.2772      1.00000
    327      -4.2630      1.00000
    328      -4.2467      1.00000
    329      -4.2180      1.00000
    330      -4.1547      1.00000
    331      -4.1496      1.00000
    332      -4.1244      1.00000
    333      -4.0767      1.00000
    334      -4.0707      1.00000
    335      -4.0643      1.00000
    336      -4.0467      1.00000
    337      -4.0169      1.00000
    338      -4.0038      1.00000
    339      -3.9870      1.00000
    340      -3.9640      1.00000
    341      -3.9346      1.00000
    342      -3.9183      1.00000
    343      -3.9045      1.00000
    344      -3.8739      1.00000
    345      -3.8368      1.00000
    346      -3.8235      1.00000
    347      -3.8074      1.00000
    348      -3.7712      1.00000
    349      -3.7509      1.00000
    350      -3.7439      1.00000
    351      -3.7128      1.00000
    352      -3.6472      1.00000
    353      -3.6241      1.00000
    354      -3.5795      1.00000
    355      -3.5577      1.00000
    356      -3.5526      1.00000
    357      -3.5362      1.00000
    358      -3.5123      1.00000
    359      -3.4642      1.00000
    360      -3.4522      1.00000
    361      -3.4068      1.00000
    362      -3.3636      1.00000
    363      -3.3467      1.00000
    364      -3.3178      1.00000
    365      -3.3032      1.00000
    366      -3.2888      1.00000
    367      -3.2633      1.00000
    368      -3.2016      1.00000
    369      -3.1314      1.00000
    370      -3.0734      1.00000
    371      -3.0465      1.00000
    372      -2.9855      1.00000
    373      -2.9215      1.00000
    374      -2.8325      1.00000
    375      -2.8197      1.00000
    376      -2.7833      1.00000
    377      -2.7173      1.00000
    378      -2.6733      1.00000
    379      -2.5460      1.00000
    380      -2.5187      1.00000
    381      -2.4991      1.00000
    382      -2.4778      1.00000
    383      -2.3248      1.00000
    384      -2.2180      1.00000
    385      -2.1186      1.00000
    386      -1.8763      1.00000
    387       1.8713      0.00000
    388       3.2895      0.00000
    389       3.8091      0.00000
    390       4.1102      0.00000
    391       4.1701      0.00000
    392       4.5821      0.00000
    393       4.6771      0.00000
    394       4.8668      0.00000
    395       4.8971      0.00000
    396       4.9400      0.00000
    397       5.0114      0.00000
    398       5.1807      0.00000
    399       5.2875      0.00000
    400       5.4064      0.00000
    401       5.4968      0.00000
    402       5.5319      0.00000
    403       5.5656      0.00000
    404       5.6219      0.00000
    405       5.6354      0.00000
    406       5.6819      0.00000
    407       5.7601      0.00000
    408       5.8221      0.00000
    409       5.8569      0.00000
    410       6.0275      0.00000
    411       6.1008      0.00000
    412       6.2041      0.00000
    413       6.2649      0.00000
    414       6.3489      0.00000
    415       6.3650      0.00000
    416       6.3972      0.00000
    417       6.4220      0.00000
    418       6.4614      0.00000
    419       6.4869      0.00000
    420       6.5424      0.00000
    421       6.5591      0.00000
    422       6.6276      0.00000
    423       6.6794      0.00000
    424       6.7164      0.00000
    425       6.7417      0.00000
    426       6.7925      0.00000
    427       6.7997      0.00000
    428       6.8360      0.00000
    429       6.8660      0.00000
    430       6.8857      0.00000
    431       6.9102      0.00000
    432       6.9454      0.00000
    433       6.9678      0.00000
    434       6.9939      0.00000
    435       7.0172      0.00000
    436       7.0476      0.00000
    437       7.0913      0.00000
    438       7.1148      0.00000
    439       7.1708      0.00000
    440       7.1777      0.00000
    441       7.1981      0.00000
    442       7.2111      0.00000
    443       7.2619      0.00000
    444       7.2848      0.00000
    445       7.3152      0.00000
    446       7.3382      0.00000
    447       7.3452      0.00000
    448       7.3851      0.00000
    449       7.4248      0.00000
    450       7.4435      0.00000
    451       7.5177      0.00000
    452       7.5393      0.00000
    453       7.5528      0.00000
    454       7.5846      0.00000
    455       7.6123      0.00000
    456       7.6442      0.00000
    457       7.6605      0.00000
    458       7.6894      0.00000
    459       7.7265      0.00000
    460       7.7352      0.00000
    461       7.7530      0.00000
    462       7.7810      0.00000
    463       7.7999      0.00000
    464       7.8158      0.00000
    465       7.8290      0.00000
    466       7.8458      0.00000
    467       7.8961      0.00000
    468       7.9448      0.00000
    469       7.9515      0.00000
    470       7.9859      0.00000
    471       8.0133      0.00000
    472       8.0278      0.00000
    473       8.0368      0.00000
    474       8.0704      0.00000
    475       8.0981      0.00000
    476       8.1432      0.00000
    477       8.1790      0.00000
    478       8.1990      0.00000
    479       8.2279      0.00000
    480       8.2678      0.00000
    481       8.2759      0.00000
    482       8.3053      0.00000
    483       8.3197      0.00000
    484       8.3648      0.00000
    485       8.4003      0.00000
    486       8.4164      0.00000
    487       8.4564      0.00000
    488       8.4632      0.00000
    489       8.5388      0.00000
    490       8.5597      0.00000
    491       8.5992      0.00000
    492       8.6336      0.00000
    493       8.6537      0.00000
    494       8.6764      0.00000
    495       8.6910      0.00000
    496       8.7206      0.00000
    497       8.7452      0.00000
    498       8.7871      0.00000
    499       8.8175      0.00000
    500       8.8447      0.00000
    501       8.8791      0.00000
    502       8.9090      0.00000
    503       8.9156      0.00000
    504       8.9668      0.00000
    505       9.0186      0.00000
    506       9.0302      0.00000
    507       9.0445      0.00000
    508       9.0615      0.00000
    509       9.1372      0.00000
    510       9.1714      0.00000
    511       9.1976      0.00000
    512       9.2141      0.00000
    513       9.2344      0.00000
    514       9.2797      0.00000
    515       9.3184      0.00000
    516       9.3314      0.00000
    517       9.3584      0.00000
    518       9.3937      0.00000
    519       9.4096      0.00000
    520       9.4866      0.00000
 Fermi energy:        -1.5490445183

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1187      1.00000
      2    -140.1126      1.00000
      3    -139.7315      1.00000
      4    -139.1192      1.00000
      5    -138.2529      1.00000
      6    -137.7657      1.00000
      7    -137.7394      1.00000
      8    -137.5832      1.00000
      9    -116.8856      1.00000
     10    -106.9221      1.00000
     11    -106.8188      1.00000
     12    -106.7738      1.00000
     13    -106.6887      1.00000
     14    -106.5991      1.00000
     15    -106.4625      1.00000
     16    -106.3596      1.00000
     17    -106.3476      1.00000
     18    -106.2671      1.00000
     19    -106.1740      1.00000
     20    -106.1035      1.00000
     21    -106.0771      1.00000
     22    -105.6815      1.00000
     23    -105.5144      1.00000
     24     -94.3702      1.00000
     25     -94.3612      1.00000
     26     -94.3520      1.00000
     27     -94.3471      1.00000
     28     -94.2867      1.00000
     29     -94.2829      1.00000
     30     -93.9692      1.00000
     31     -93.9640      1.00000
     32     -93.9115      1.00000
     33     -93.4238      1.00000
     34     -93.3298      1.00000
     35     -93.2249      1.00000
     36     -92.5137      1.00000
     37     -92.4523      1.00000
     38     -92.4336      1.00000
     39     -92.0111      1.00000
     40     -91.9986      1.00000
     41     -91.9702      1.00000
     42     -91.9591      1.00000
     43     -91.9383      1.00000
     44     -91.9270      1.00000
     45     -91.8400      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
-79.636  16.910 -16.816   0.059   0.006  -0.019   0.051   0.006
 16.910   3.727  -6.519  -0.007  -0.002   0.001  -0.006  -0.002
-16.816  -6.519  15.656   0.016  -0.003   0.003   0.009  -0.004
  0.059  -0.007   0.016 -75.561  -0.293  -0.062 -65.847  -0.246
  0.006  -0.002  -0.003  -0.293 -76.361   0.236  -0.246 -66.518
 -0.019   0.001   0.003  -0.062   0.236 -76.287  -0.054   0.194
  0.051  -0.006   0.009 -65.847  -0.246  -0.054 -57.433  -0.206
  0.006  -0.002  -0.004  -0.246 -66.518   0.194  -0.206 -57.996
 -0.017   0.000   0.004  -0.054   0.194 -66.456  -0.047   0.160
  0.025  -0.011   0.004   7.033  -0.167  -0.023   3.714  -0.153
  0.007   0.003  -0.004  -0.167   6.584   0.154  -0.153   3.307
 -0.004   0.003  -0.003  -0.023   0.154   6.628  -0.020   0.143
 -0.067   0.009   0.006  -0.024   0.002   0.039  -0.023   0.001
 -0.313   0.073  -0.068   0.005   0.043   0.002   0.004   0.038
 -0.269   0.062  -0.071  -0.023   0.009   0.016  -0.019   0.008
  0.250  -0.069   0.093   0.002  -0.011   0.013   0.001  -0.011
 -0.387   0.088  -0.072  -0.043   0.004  -0.015  -0.038   0.004
  0.060  -0.002  -0.001   0.008  -0.005  -0.030   0.008  -0.004
  0.315  -0.042  -0.030  -0.007  -0.025  -0.005  -0.006  -0.023
  0.265  -0.040  -0.007   0.020  -0.003  -0.011   0.017  -0.004
 -0.265   0.048   0.034  -0.005   0.004  -0.012  -0.004   0.004
  0.392  -0.049  -0.051   0.029  -0.002   0.016   0.026  -0.002
 -0.050  -0.005  -0.011   0.009   0.006   0.020   0.011   0.006
 -0.295  -0.018  -0.057   0.007   0.009   0.006   0.008   0.004
 -0.241  -0.004  -0.054  -0.015  -0.003   0.004  -0.013  -0.003
  0.253   0.007   0.050   0.006   0.007   0.007   0.006   0.007
 -0.365  -0.027  -0.066  -0.015   0.000  -0.009  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.011  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.004   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.003   0.011   0.029  -0.032   0.009   0.027
  0.001   0.000  -0.002  -0.007  -0.034  -0.014  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.003   0.004   0.154   0.075   0.053   0.123   0.064
  0.002   0.003  -0.001  -0.041  -0.041   0.197  -0.029  -0.035
 -0.005  -0.004   0.003   0.085   0.095  -0.060   0.067   0.075
 -0.003  -0.004   0.000  -0.097   0.024  -0.082  -0.078   0.016
 -0.001   0.001  -0.006  -0.060  -0.258   0.206  -0.051  -0.212
 -0.004  -0.001   0.001  -0.013   0.247   0.004  -0.006   0.204
 -0.009  -0.008  -0.004  -0.035   0.018   0.095  -0.030   0.015
 pseudopotential strength for first ion, spin component:           2
-79.546  16.665 -16.636   0.056   0.010  -0.032   0.049   0.009
 16.665   3.727  -6.583  -0.005  -0.003   0.006  -0.004  -0.003
-16.636  -6.583  15.545   0.014   0.003  -0.006   0.008   0.001
  0.056  -0.005   0.014 -75.208   0.038  -0.017 -65.547   0.038
  0.010  -0.003   0.003   0.038 -75.135  -0.052   0.038 -65.473
 -0.032   0.006  -0.006  -0.017  -0.052 -75.166  -0.012  -0.045
  0.049  -0.004   0.008 -65.547   0.038  -0.012 -57.179   0.036
  0.009  -0.003   0.001   0.038 -65.473  -0.045   0.036 -57.108
 -0.027   0.005  -0.005  -0.012  -0.045 -65.495  -0.008  -0.038
  0.022  -0.013   0.003   7.371  -0.039  -0.033   4.004  -0.046
  0.013   0.004  -0.008  -0.039   7.293  -0.018  -0.046   3.915
 -0.020   0.001  -0.004  -0.033  -0.018   7.244  -0.034  -0.014
 -0.015   0.016  -0.017  -0.031  -0.005   0.035  -0.028  -0.004
  0.056   0.015  -0.013   0.007   0.044  -0.005   0.005   0.039
  0.044  -0.002   0.003  -0.019   0.016   0.013  -0.017   0.013
 -0.067   0.016  -0.021  -0.005  -0.029   0.009  -0.004  -0.025
  0.042   0.026  -0.019  -0.042   0.001  -0.021  -0.037   0.001
  0.034  -0.009  -0.031   0.017   0.003  -0.026   0.016   0.003
  0.010  -0.017  -0.126  -0.010  -0.026   0.003  -0.008  -0.024
 -0.012  -0.009  -0.072   0.015  -0.012  -0.009   0.013  -0.011
  0.036   0.004   0.085   0.003   0.024  -0.008   0.003   0.020
  0.044  -0.024  -0.173   0.026   0.001   0.023   0.024   0.000
 -0.050  -0.016   0.016  -0.003  -0.003   0.015   0.000  -0.003
 -0.064  -0.029   0.065   0.012   0.012  -0.003   0.012   0.007
 -0.015  -0.005   0.042  -0.008   0.009   0.002  -0.006   0.008
 -0.017  -0.003  -0.036  -0.003  -0.016   0.004  -0.003  -0.014
 -0.108  -0.043   0.079  -0.010  -0.004  -0.017  -0.005  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.012   0.033
 -0.002   0.001   0.005   0.020  -0.033   0.071   0.020  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.020  -0.044  -0.075  -0.013  -0.039
  0.000   0.000  -0.002  -0.033  -0.093   0.085  -0.026  -0.068
  0.001   0.001  -0.002   0.034   0.090   0.037   0.030   0.065
  0.006  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.018  -0.151  -0.053  -0.025  -0.135
  0.003  -0.002   0.003  -0.074   0.129  -0.217  -0.070   0.113
 -0.004  -0.002  -0.004   0.074  -0.002   0.108   0.066  -0.004
 -0.004  -0.002  -0.002   0.040   0.162   0.259   0.040   0.148
  0.001  -0.002   0.003   0.108   0.319  -0.296   0.099   0.282
 -0.003  -0.003   0.001  -0.153  -0.264  -0.125  -0.133  -0.243
 -0.008  -0.007  -0.004   0.015  -0.021   0.065   0.019  -0.020
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.895   0.002  -0.033  -0.089   0.015   0.036   0.096  -0.014  -0.001  -0.003   0.000  -0.057  -0.127  -0.030   0.009
  0.005   0.002   0.000  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.033  -0.001   2.703   0.474  -0.038  -0.750  -0.505   0.043   0.023   0.013  -0.001  -0.068  -0.050  -0.013   0.029
 -0.000  -0.089   0.000   0.474   3.988  -0.682  -0.505  -2.123   0.735   0.013   0.059  -0.019  -0.006   0.058  -0.002   0.015
 -0.001   0.015   0.000  -0.038  -0.682   3.831   0.043   0.735  -1.952  -0.001  -0.019   0.053   0.011  -0.007   0.012  -0.006
 -0.001   0.036   0.001  -0.750  -0.505   0.043   0.802   0.537  -0.049  -0.021  -0.014   0.001   0.075   0.055   0.014  -0.031
  0.000   0.096   0.000  -0.505  -2.123   0.735   0.537   2.268  -0.790  -0.014  -0.059   0.020   0.007  -0.063   0.002  -0.015
  0.001  -0.014  -0.000   0.043   0.735  -1.952  -0.049  -0.790   2.083   0.001   0.020  -0.053  -0.012   0.008  -0.014   0.006
 -0.000  -0.001  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.013   0.059  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.019   0.053   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.000   0.001   0.000
  0.000  -0.057  -0.000  -0.068  -0.006   0.011   0.075   0.007  -0.012  -0.003  -0.001   0.000   1.959   0.017   0.085  -0.182
 -0.001  -0.127   0.001  -0.050   0.058  -0.007   0.055  -0.063   0.008  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.056
 -0.001  -0.030   0.001  -0.013  -0.002   0.012   0.014   0.002  -0.014  -0.000   0.000   0.001   0.085  -0.029   1.932   0.215
  0.001   0.009  -0.002   0.029   0.015  -0.006  -0.031  -0.015   0.006   0.001   0.000   0.000  -0.182   0.056   0.215   1.566
 -0.001  -0.178   0.001  -0.061   0.017   0.041   0.066  -0.019  -0.044  -0.002   0.001   0.001  -0.008  -0.016  -0.002  -0.009
 -0.001  -0.005  -0.000   0.028   0.027  -0.007  -0.031  -0.030   0.008   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000  -0.000  -0.038   0.024   0.001   0.042  -0.026   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.037   0.000  -0.012  -0.021   0.011   0.013   0.023  -0.012  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.023
  0.001  -0.072  -0.000   0.021   0.016   0.006  -0.022  -0.018  -0.007   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.027  -0.015  -0.004   0.029   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000  -0.000  -0.005   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.003  -0.002  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.003  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.001   0.002   0.000  -0.043  -0.033  -0.008   0.033   0.033   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.022   0.036  -0.065  -0.018  -0.039   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.002   0.003   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.008  -0.016  -0.009  -0.009   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.009  -0.000   0.023   0.109  -0.065  -0.022  -0.104   0.062   0.001   0.003  -0.002   0.000  -0.002   0.001   0.003
 -0.000  -0.003  -0.000  -0.008  -0.086   0.034   0.015   0.078  -0.033  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.004   0.007  -0.040   0.006  -0.009   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000   0.003  -0.003  -0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.006  -0.002  -0.007   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
 -0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.045  -0.001  -0.018  -0.012  -0.001   0.020   0.013   0.001  -0.001  -0.000  -0.000   0.068  -0.010  -0.071   0.162
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
 -0.000  -0.018   0.000   0.007   0.003  -0.002  -0.003  -0.001   0.000   0.001   0.001  -0.000  -0.013   0.007   0.018  -0.035
 -0.000  -0.012   0.000   0.003   0.006  -0.001  -0.001   0.009  -0.005   0.001   0.002  -0.001  -0.018   0.001   0.018  -0.042
 -0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.000  -0.005   0.012  -0.000  -0.001   0.002  -0.008  -0.002   0.004  -0.013
  0.000   0.020  -0.000  -0.003  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.014  -0.008  -0.020   0.038
  0.000   0.013  -0.000  -0.001   0.009  -0.005  -0.002  -0.026   0.013  -0.000  -0.000  -0.000   0.019  -0.001  -0.020   0.045
  0.000   0.001  -0.000   0.000  -0.005   0.012   0.001   0.013  -0.024  -0.000  -0.000  -0.000   0.008   0.002  -0.005   0.014
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.068  -0.000  -0.013  -0.018  -0.008   0.014   0.019   0.008  -0.000  -0.001  -0.000   0.076  -0.017  -0.085   0.185
 -0.000  -0.010   0.000   0.007   0.001  -0.002  -0.008  -0.001   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.045
 -0.000  -0.071   0.001   0.018   0.018   0.004  -0.020  -0.020  -0.005   0.001   0.001   0.000  -0.085   0.021   0.097  -0.211
  0.000   0.162  -0.001  -0.035  -0.042  -0.013   0.038   0.045   0.014  -0.001  -0.001  -0.000   0.185  -0.045  -0.211   0.463
  0.000   0.015   0.000   0.005  -0.004  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.010   0.000  -0.010   0.024
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.031
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.006   0.008   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
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 -0.000   0.001  -0.000  -0.004  -0.003  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
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  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.2814: real time      0.2824
    STRESS:  cpu time      2.8180: real time      2.8257
    FORCOR:  cpu time      0.4971: real time      0.4987
    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   964.73062   964.73062   964.73062
  Ewald   -1040.55746   268.32364 -2398.12987  3040.87423 -1990.06765  2395.51396
  Hartree 21949.04299 23418.28140 20916.66216  2755.55444 -1858.53633  2249.39422
  E(xc)   -4578.21094 -4577.74010 -4577.02394     0.28084    -0.18585     0.50141
  Local  -36253.90235-39067.48952-33884.11792 -5796.59391  3856.92315 -4653.59666
  n-local   447.20569   444.47001   433.70642    -3.38210     8.56507     0.78186
  augment  3755.23878  3767.34071  3759.26351    -0.03895    -3.90693     4.27695
  Kinetic 14755.47855 14780.67613 14783.71059     3.53134   -13.03866     3.25493
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.97412    -1.40711    -1.19843     0.22590    -0.24719     0.12667
  in kB      -0.65777    -0.95015    -0.80923     0.15254    -0.16692     0.08553
  external pressure =       -0.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2372.72
      direct lattice vectors                 reciprocal lattice vectors
    13.789615583  0.051829611 -0.090335269     0.072362485  0.042020355  0.000318234
    -6.855621284 11.805326879  0.080944367    -0.000319601  0.084523922 -0.000291476
    -0.092883346  0.049803920 14.544292602     0.000451225 -0.000209417  0.068759091

  length of vectors
    13.790008872 13.651807130 14.544674457     0.083678795  0.084525029  0.068760891


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.408E+02 -.137E+03 0.446E+02   0.379E+02 0.138E+03 -.421E+02   0.299E+01 -.100E+01 -.255E+01
   -.171E+03 0.188E+03 -.132E+03   0.175E+03 -.181E+03 0.134E+03   -.354E+01 -.677E+01 -.278E+01
   -.248E+03 0.205E+03 -.163E+03   0.253E+03 -.197E+03 0.166E+03   -.496E+01 -.858E+01 -.341E+01
   0.247E+03 -.143E+03 0.133E+03   -.253E+03 0.135E+03 -.134E+03   0.533E+01 0.747E+01 0.132E+01
   0.866E+03 -.166E+03 0.623E+03   -.884E+03 0.164E+03 -.638E+03   0.180E+02 0.223E+01 0.150E+02
   0.243E+03 -.169E+03 0.190E+03   -.244E+03 0.161E+03 -.188E+03   0.161E+01 0.799E+01 -.153E+01
   0.374E+03 0.989E+02 0.131E+03   -.377E+03 -.106E+03 -.128E+03   0.299E+01 0.708E+01 -.313E+01
   -.231E+03 0.793E+02 -.207E+03   0.234E+03 -.745E+02 0.203E+03   -.335E+01 -.486E+01 0.343E+01
   -.278E+03 0.151E+03 -.287E+03   0.282E+03 -.145E+03 0.285E+03   -.441E+01 -.638E+01 0.271E+01
   -.202E+03 -.120E+03 0.152E+03   0.201E+03 0.118E+03 -.150E+03   0.924E+00 0.209E+01 -.118E+01
   0.281E+03 -.495E+02 0.169E+03   -.281E+03 0.491E+02 -.167E+03   0.517E+00 0.449E+00 -.150E+01
   -.119E+03 0.118E+03 0.246E+03   0.114E+03 -.121E+03 -.248E+03   0.493E+01 0.366E+01 0.170E+01
   -.311E+03 -.259E+02 -.923E+02   0.313E+03 0.254E+02 0.923E+02   -.169E+01 0.567E+00 0.762E-01
   0.947E+02 -.132E+03 -.133E+03   -.921E+02 0.134E+03 0.136E+03   -.251E+01 -.242E+01 -.331E+01
   0.213E+03 0.102E+03 -.116E+03   -.211E+03 -.996E+02 0.115E+03   -.255E+01 -.223E+01 0.115E+01
   -.937E+02 0.273E+03 0.156E+03   0.872E+02 -.271E+03 -.159E+03   0.653E+01 -.228E+01 0.233E+01
   -.175E+03 -.193E+03 0.201E+03   0.181E+03 0.190E+03 -.194E+03   -.564E+01 0.271E+01 -.719E+01
   -.283E+03 -.964E+02 0.276E+03   0.286E+03 0.955E+02 -.268E+03   -.401E+01 0.855E+00 -.803E+01
   -.741E+01 0.378E+03 0.239E+03   0.598E+01 -.371E+03 -.239E+03   0.140E+01 -.674E+01 0.655E+00
   0.219E+02 -.331E+03 -.207E+03   -.197E+02 0.324E+03 0.210E+03   -.215E+01 0.765E+01 -.269E+01
   0.253E+03 0.140E+03 -.243E+03   -.255E+03 -.140E+03 0.236E+03   0.201E+01 -.620E+00 0.702E+01
   -.517E+02 -.317E+03 -.267E+03   0.559E+02 0.314E+03 0.272E+03   -.420E+01 0.282E+01 -.501E+01
   0.232E+03 0.229E+03 -.296E+03   -.233E+03 -.224E+03 0.290E+03   0.891E+00 -.492E+01 0.564E+01
   -.992E+01 -.921E+02 -.729E+02   0.985E+01 0.928E+02 0.733E+02   -.909E-01 -.656E+00 -.542E+00
   -.259E+01 -.130E+03 -.111E+03   0.287E+01 0.128E+03 0.115E+03   -.413E+00 0.188E+01 -.424E+01
   0.147E+03 0.347E+02 -.101E+03   -.150E+03 -.352E+02 0.983E+02   0.333E+01 0.517E+00 0.298E+01
   0.139E+03 0.344E+02 -.798E+02   -.142E+03 -.324E+02 0.763E+02   0.215E+01 -.217E+01 0.364E+01
   0.769E+02 -.797E+02 -.603E+02   -.757E+02 0.820E+02 0.574E+02   -.125E+01 -.225E+01 0.295E+01
   -.100E+02 -.156E+03 -.175E+03   0.102E+02 0.156E+03 0.172E+03   -.142E+00 -.567E+00 0.283E+01
   -.974E+02 0.781E+02 -.717E+02   0.970E+02 -.778E+02 0.714E+02   0.385E+00 -.194E+00 0.277E+00
   0.268E+02 0.140E+03 0.899E+02   -.276E+02 -.140E+03 -.945E+02   0.838E+00 -.703E+00 0.487E+01
   -.131E+03 -.219E+02 0.628E+02   0.133E+03 0.195E+02 -.590E+02   -.245E+01 0.236E+01 -.426E+01
   0.743E+01 0.140E+03 0.126E+03   -.781E+01 -.138E+03 -.131E+03   0.252E+00 -.193E+01 0.453E+01
   -.257E+01 0.102E+03 0.906E+02   0.234E+01 -.102E+03 -.912E+02   0.321E+00 0.251E+00 0.570E+00
   -.273E+03 -.390E+02 0.152E+03   0.271E+03 0.376E+02 -.154E+03   0.231E+01 0.150E+01 0.287E+01
   0.927E+02 -.890E+02 0.772E+02   -.920E+02 0.885E+02 -.778E+02   -.654E+00 0.596E+00 0.640E+00
   -.961E+02 0.187E+02 0.794E+02   0.946E+02 -.204E+02 -.769E+02   0.163E+01 0.184E+01 -.254E+01
   -.160E+03 0.121E+02 -.210E+03   0.164E+03 -.373E+02 0.224E+03   -.392E+01 0.252E+02 -.140E+02
   -.116E+03 -.506E+01 -.254E+03   0.117E+03 -.241E+02 0.267E+03   -.881E+00 0.293E+02 -.130E+02
   0.197E+03 -.134E+03 -.310E+03   -.189E+03 0.147E+03 0.336E+03   -.796E+01 -.128E+02 -.256E+02
   -.272E+03 -.341E+02 0.208E+03   0.294E+03 0.365E+02 -.214E+03   -.225E+02 -.233E+01 0.569E+01
   0.162E+03 -.116E+02 0.259E+03   -.163E+03 0.386E+02 -.275E+03   0.183E+01 -.272E+02 0.165E+02
   0.159E+03 -.116E+03 -.273E+03   -.148E+03 0.129E+03 0.294E+03   -.109E+02 -.124E+02 -.216E+02
   -.102E+03 -.171E+03 0.219E+03   0.129E+03 0.163E+03 -.230E+03   -.277E+02 0.834E+01 0.104E+02
   0.162E+02 -.240E+03 -.270E+03   0.570E+01 0.249E+03 0.296E+03   -.217E+02 -.948E+01 -.258E+02
   0.151E+03 -.160E+02 0.225E+03   -.155E+03 0.410E+02 -.238E+03   0.391E+01 -.252E+02 0.134E+02
   0.124E+03 0.400E+01 0.315E+03   -.127E+03 0.263E+02 -.331E+03   0.266E+01 -.304E+02 0.157E+02
   -.153E+03 0.262E+02 -.373E+03   0.157E+03 -.481E+02 0.395E+03   -.339E+01 0.219E+02 -.223E+02
   -.223E+03 0.866E+02 0.208E+03   0.244E+03 -.842E+02 -.213E+03   -.216E+02 -.253E+01 0.506E+01
   0.239E+03 -.230E+02 -.199E+03   -.258E+03 0.206E+02 0.204E+03   0.193E+02 0.249E+01 -.472E+01
   -.157E+03 0.151E+03 0.260E+03   0.148E+03 -.165E+03 -.282E+03   0.966E+01 0.140E+02 0.222E+02
   0.186E+03 0.156E+02 -.187E+03   -.205E+03 -.158E+02 0.187E+03   0.195E+02 0.140E+00 -.249E+00
   -.379E+02 0.208E+03 0.280E+03   0.171E+02 -.225E+03 -.300E+03   0.209E+02 0.171E+02 0.205E+02
   0.658E+02 0.142E+03 -.104E+03   -.914E+02 -.132E+03 0.103E+03   0.258E+02 -.105E+02 0.131E+01
   -.188E+03 0.211E+03 0.616E+03   0.162E+03 -.226E+03 -.652E+03   0.260E+02 0.148E+02 0.361E+02
   -.186E+03 -.263E+03 0.101E+03   0.178E+03 0.294E+03 -.940E+02   0.833E+01 -.307E+02 -.671E+01
   -.148E+03 -.301E+03 0.735E+02   0.139E+03 0.332E+03 -.691E+02   0.962E+01 -.320E+02 -.445E+01
   0.395E+03 -.688E+02 -.221E+02   -.422E+03 0.555E+02 0.371E+02   0.271E+02 0.133E+02 -.150E+02
   -.182E+03 0.278E+03 -.202E+03   0.191E+03 -.288E+03 0.216E+03   -.935E+01 0.971E+01 -.148E+02
   -.205E+03 -.369E+03 0.310E+02   0.202E+03 0.403E+03 -.242E+02   0.346E+01 -.335E+02 -.689E+01
   0.400E+03 -.182E+03 0.185E+02   -.429E+03 0.180E+03 -.617E+01   0.291E+02 0.255E+01 -.125E+02
   -.193E+03 0.243E+03 -.138E+03   0.202E+03 -.255E+03 0.152E+03   -.895E+01 0.120E+02 -.138E+02
   0.196E+03 -.264E+03 -.158E+02   -.197E+03 0.247E+03 0.411E+02   0.843E+00 0.162E+02 -.253E+02
   -.556E+02 0.305E+03 0.167E+02   0.753E+02 -.310E+03 0.735E+00   -.197E+02 0.554E+01 -.175E+02
   0.127E+03 -.300E+03 0.175E+03   -.135E+03 0.310E+03 -.190E+03   0.803E+01 -.102E+02 0.147E+02
   -.370E+03 0.237E+03 0.100E+02   0.399E+03 -.236E+03 -.241E+02   -.296E+02 -.756E+00 0.141E+02
   0.283E+03 -.142E+03 0.926E+02   -.295E+03 0.151E+03 -.100E+03   0.123E+02 -.872E+01 0.779E+01
   0.864E+02 -.317E+03 -.285E+02   -.110E+03 0.325E+03 0.149E+02   0.235E+02 -.787E+01 0.137E+02
   -.485E+03 -.584E+01 0.688E+00   0.516E+03 0.242E+02 -.603E+01   -.310E+02 -.185E+02 0.538E+01
   -.385E+03 0.210E+03 -.176E+02   0.413E+03 -.210E+03 0.321E+01   -.280E+02 -.502E+00 0.145E+02
   0.171E+03 0.360E+03 -.107E+03   -.161E+03 -.394E+03 0.104E+03   -.104E+02 0.335E+02 0.262E+01
   0.153E+03 0.275E+03 -.909E+02   -.143E+03 -.304E+03 0.857E+02   -.994E+01 0.293E+02 0.527E+01
   0.171E+03 0.279E+03 -.315E+02   -.163E+03 -.309E+03 0.256E+02   -.792E+01 0.305E+02 0.588E+01
   0.775E+02 -.109E+03 -.340E+03   -.559E+02 0.115E+03 0.365E+03   -.214E+02 -.513E+01 -.252E+02
   0.566E+02 -.245E+03 -.337E+03   -.339E+02 0.257E+03 0.359E+03   -.228E+02 -.124E+02 -.220E+02
   0.910E+02 0.971E+02 -.311E+03   -.102E+03 -.750E+02 0.328E+03   0.111E+02 -.221E+02 -.170E+02
   -.519E+02 0.255E+03 0.320E+03   0.279E+02 -.268E+03 -.343E+03   0.241E+02 0.134E+02 0.226E+02
   -.850E+02 -.107E+03 0.259E+03   0.986E+02 0.830E+02 -.274E+03   -.138E+02 0.239E+02 0.147E+02
   0.111E+03 0.131E+03 -.284E+03   -.125E+03 -.109E+03 0.299E+03   0.138E+02 -.225E+02 -.148E+02
   -.805E+02 0.148E+03 0.357E+03   0.602E+02 -.156E+03 -.383E+03   0.204E+02 0.782E+01 0.256E+02
   0.123E+03 0.517E+02 -.273E+03   -.142E+03 -.375E+02 0.293E+03   0.188E+02 -.140E+02 -.199E+02
   -.134E+03 -.115E+03 0.218E+03   0.154E+03 0.100E+03 -.227E+03   -.203E+02 0.148E+02 0.895E+01
   -.287E+03 -.183E+03 0.238E+03   0.314E+03 0.172E+03 -.240E+03   -.272E+02 0.111E+02 0.217E+01
   0.267E+02 -.265E+03 -.414E+03   -.322E+01 0.277E+03 0.434E+03   -.236E+02 -.117E+02 -.205E+02
   -.567E+02 0.265E+03 0.348E+03   0.340E+02 -.278E+03 -.368E+03   0.229E+02 0.131E+02 0.207E+02
   0.235E+03 -.101E+03 0.350E+03   -.248E+03 0.985E+02 -.369E+03   0.132E+02 0.217E+01 0.193E+02
   -.186E+03 0.851E+02 -.375E+03   0.197E+03 -.843E+02 0.397E+03   -.106E+02 -.743E+00 -.225E+02
   0.137E+03 0.336E+02 0.228E+03   -.124E+03 -.311E+02 -.225E+03   -.140E+02 -.258E+01 -.322E+01
   0.225E+03 -.512E+02 0.277E+03   -.226E+03 0.742E+02 -.296E+03   0.351E+00 -.232E+02 0.192E+02
   -.178E+03 -.427E+01 -.278E+03   0.172E+03 -.153E+02 0.300E+03   0.616E+01 0.195E+02 -.216E+02
   -.194E+03 0.796E+02 -.461E+03   0.204E+03 -.755E+02 0.486E+03   -.946E+01 -.408E+01 -.254E+02
   0.133E+03 -.233E+03 -.775E+02   -.136E+03 0.247E+03 0.572E+02   0.344E+01 -.135E+02 0.204E+02
   0.134E+03 -.310E+03 -.210E+03   -.138E+03 0.329E+03 0.202E+03   0.393E+01 -.193E+02 0.821E+01
   0.129E+03 0.287E+03 -.706E+02   -.129E+03 -.305E+03 0.448E+02   -.309E+00 0.182E+02 0.260E+02
   -.435E+03 0.464E+02 0.770E+02   0.455E+03 -.520E+02 -.849E+02   -.201E+02 0.559E+01 0.798E+01
   0.181E+03 0.337E+03 -.254E+02   -.187E+03 -.360E+03 0.113E+01   0.607E+01 0.229E+02 0.243E+02
   0.450E+02 0.124E+03 0.371E+01   -.429E+02 -.135E+03 -.288E+02   -.211E+01 0.113E+02 0.250E+02
   -.390E+03 0.871E+02 -.736E+02   0.417E+03 -.956E+02 0.558E+02   -.267E+02 0.849E+01 0.180E+02
   -.486E+03 0.171E+03 0.591E+02   0.506E+03 -.183E+03 -.645E+02   -.203E+02 0.120E+02 0.550E+01
   0.354E+03 -.390E+03 -.197E+03   -.378E+03 0.404E+03 0.168E+03   0.241E+02 -.138E+02 0.291E+02
   0.451E+03 -.358E+02 -.114E+03   -.471E+03 0.380E+02 0.121E+03   0.200E+02 -.224E+01 -.668E+01
   -.967E+02 0.280E+03 0.190E+03   0.990E+02 -.292E+03 -.182E+03   -.225E+01 0.124E+02 -.769E+01
   0.460E+03 -.198E+02 -.137E+03   -.476E+03 0.275E+02 0.146E+03   0.168E+02 -.775E+01 -.945E+01
   0.336E+03 -.395E+02 0.798E+02   -.355E+03 0.398E+02 -.607E+02   0.199E+02 -.347E+00 -.192E+02
   -.138E+03 0.227E+03 0.115E+03   0.139E+03 -.241E+03 -.943E+02   -.133E+01 0.135E+02 -.205E+02
   -.136E+03 0.304E+03 0.201E+03   0.142E+03 -.319E+03 -.194E+03   -.590E+01 0.154E+02 -.742E+01
   -.166E+03 -.322E+03 0.476E+01   0.171E+03 0.346E+03 0.199E+02   -.458E+01 -.237E+02 -.246E+02
   -.789E+02 -.270E+03 0.464E+02   0.795E+02 0.295E+03 -.247E+02   -.657E+00 -.253E+02 -.220E+02
   -.252E+03 -.309E+03 -.586E+02   0.240E+03 0.323E+03 0.798E+02   0.117E+02 -.140E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   0.190E+02 0.270E+01 0.332E+02   0.568E-13 0.455E-12 -.114E-12   -.189E+02 -.324E+01 -.332E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07275      6.40291      3.66589         0.059894     -0.068804     -0.055631
      1.42899      5.22576     11.28403        -0.020317     -0.036585      0.003048
      8.39308      1.27175      6.34748         0.011785      0.008348      0.013262
     -1.61300     10.64660      8.13591         0.030948      0.041056      0.039506
      3.75371      6.65665      1.72353         0.046748      0.025146      0.033389
     -3.13305      7.95164      8.01680         0.045839     -0.022095     -0.029196
      3.80560      4.08468      3.33360        -0.110705     -0.031702     -0.188658
      2.99560      7.84087     11.33812        -0.002965     -0.033013     -0.056802
      9.92773      3.87792      6.40405         0.001866      0.051177      0.048617
     -3.80206     11.82743     13.06890        -0.027511     -0.011641      0.024711
     -1.64326      2.73934     12.98256        -0.010047      0.053965      0.065158
      5.31037      9.22265     12.94299        -0.005316      0.021991      0.093712
      8.48298      9.15050      1.56475        -0.044307      0.028525      0.007211
      1.56001      2.75967      1.47070         0.023180     -0.066051      0.019786
      3.81473     11.83224      1.58164         0.105433     -0.049492      0.065243
     -1.59441      5.27179      8.15181        -0.009020      0.002188     -0.011422
      3.06822      7.83910      8.22193         0.025847     -0.019455      0.019792
     10.10981      3.85087      3.35931        -0.036899     -0.037436     -0.076999
      5.32383      1.37236      3.28883        -0.035799      0.039321     -0.010973
      1.46140     10.58745     11.22707         0.027359      0.004975     -0.012636
     -3.21312      8.00315     11.14895        -0.015984      0.007824     -0.010062
      8.35683      6.63925      6.21740         0.009505      0.019010      0.025324
      3.79936      4.15441      6.49012         0.018865      0.018315     -0.117007
     -1.47933      2.63584      1.63363        -0.167587      0.078366     -0.059729
     -1.60368     10.72597     11.24847        -0.118673      0.041562      0.048964
     -1.58978      5.29429     11.33672         0.077107     -0.100113     -0.051133
      5.32515      1.33380      6.40131         0.015109      0.014714      0.042433
      5.43682      9.16837      1.61480        -0.054710      0.074201     -0.112145
      5.30605      6.81205      6.53032        -0.006772      0.044131      0.082256
     -3.72020     11.78852      1.54965        -0.027953      0.117965     -0.090801
      1.46843      5.15669      8.12736        -0.074697      0.030514      0.007380
      1.44317     10.59376      8.10610         0.083523     -0.205194     -0.209575
      8.40080      1.26750      3.20407        -0.147978      0.007179      0.027509
      8.35526      9.20578     12.89832         0.084767      0.054629     -0.032807
      8.54506      6.56861      3.00463         0.051373      0.000150      0.020922
     10.57074      0.11798     12.88870         0.045483      0.012084      0.011808
      1.41024      2.75286     12.92241         0.026146      0.021915      0.085231
     11.84081      1.25785      1.82930        -0.055546     -0.097657      0.021647
     -2.06489      9.30872     11.49589         0.024696      0.044874     -0.024680
     -0.09565      5.48380     11.80664        -0.026469      0.006389     -0.013271
     -1.88364      6.94532      7.92799        -0.034504      0.060437      0.026499
      1.93264      6.56530      7.78792         0.001988     -0.067827     -0.029603
      6.82537      1.50388      6.77190        -0.077346     -0.008410      0.001245
      4.82087     10.89799     12.73344        -0.024156      0.000168     -0.039415
      6.83443      9.36069      2.17344         0.280320     -0.006948      0.075548
     -4.97000     10.59577     12.72398        -0.052091     -0.085405     -0.001422
      8.83731      2.68486      2.89750         0.032100      0.047863      0.008616
      4.86605      5.41653      7.03505        -0.046949     -0.038600     -0.016262
      5.01211      3.04175      3.19392         0.063258     -0.058212      0.012376
      1.81891      8.94143     11.40326        -0.024887      0.060480     -0.004194
     -0.05195     10.38405      7.70704         0.029942      0.006169      0.020241
      8.75036      4.97047      6.31812         0.048311     -0.088656     -0.029839
     -0.00043      2.38093     12.48202         0.031181      0.001512     -0.009370
      2.07884      1.08624      1.42129         0.035630     -0.018834      0.001765
      7.28724      6.16171      2.23460         0.029855     -0.042447      0.015452
     11.43325      3.69135      2.25839         0.012640     -0.005335      0.009043
     -2.50373     11.75110     11.91605         0.143260     -0.097545     -0.113334
     -2.18170      4.18209     12.18766         0.000695      0.026576     -0.013619
     11.07619      4.22228      7.43914        -0.076572     -0.006135     -0.059761
      4.47826      7.88814      7.23410         0.044477     -0.054081     -0.055071
      4.76751      0.22819      7.32784         0.013866      0.025033     -0.028489
      4.18654      8.11789     12.35459         0.018286      0.022080      0.020468
      4.83000      7.87502      2.25133        -0.099633     -0.258899      0.080079
      4.26104      0.33158      2.42354         0.023948      0.000292      0.023313
     -4.26396      7.66802      6.92486         0.007985     -0.032143     -0.005841
      1.96290      3.83225     11.95023        -0.031112      0.021207     -0.021986
      2.57974      3.77791      2.36027         0.112086      0.053201      0.066565
      2.49048     11.64810     12.11696        -0.041612     -0.013729     -0.021749
      9.20446      7.81891      2.42049        -0.047883     -0.042029      0.021203
      1.98974     11.66320      7.12361        -0.019496     -0.043580      0.060981
      2.42126      4.11107      7.57260        -0.021356      0.001980      0.009208
     -4.51605      8.16401     12.29186        -0.023855      0.013599      0.004261
      9.28720      0.23086      2.54091         0.031059     -0.011579     -0.018649
     -0.04892      2.77702      2.11394         0.176008      0.035925      0.061228
     -0.18093     10.94300     11.70351        -0.004726     -0.008218     -0.007776
     -2.31457      6.58142     11.62743        -0.050446      0.075351     -0.010693
      0.06266      4.90677      7.64476         0.100813      0.009121     -0.004737
      2.18384      9.32074      7.84437        -0.145991      0.234956      0.052655
      4.60730      2.60242      6.72879         0.034901     -0.044285     -0.002402
      6.94150      9.05051     12.35984        -0.058012     -0.006747     -0.013733
      4.52537     10.30642      2.01829        -0.134007      0.206192      0.052983
      2.34408      1.57805     12.77258        -0.069975      0.083399      0.004096
      9.59011      5.48176      3.08468        -0.036667      0.077674      0.028569
      6.77619      7.00466      6.87743         0.007311     -0.027253     -0.005252
      6.96319      1.02485      2.79254         0.138982      0.025530      0.026662
     -2.52938      9.47166      7.67273        -0.040946     -0.065985      0.001248
      2.34334      6.39760     11.79434         0.015180      0.025598      0.011032
      4.43441      5.55096      2.75218         0.022087      0.024001      0.018528
     11.09313      1.49221     12.48927        -0.045753     -0.051044      0.001253
     -4.37504     10.50613      2.03406        -0.050268     -0.084425      0.019718
      9.23779      2.45210      6.92729         0.014634      0.019449     -0.005299
     -1.56296      2.92637      0.13962         0.026567     -0.003886     -0.047720
     -1.66696     11.02700      9.71151         0.035551     -0.014286      0.006583
     -1.55920      4.90952      9.88532        -0.004132      0.023499      0.101923
      3.52583      7.69345      9.83955        -0.025186      0.002833      0.049033
      5.20866      0.85569      4.97748        -0.000248      0.022831      0.042265
      5.47769      8.94292      0.12939        -0.003557      0.016591     -0.165638
     -3.12042     11.58968      0.14885        -0.001871     -0.011714      0.073652
     10.53281      3.52776      4.95885         0.011942     -0.020369      0.045602
      5.01817      6.96116      5.04146        -0.023038     -0.031432      0.026294
     -3.69950      8.03458      9.52394        -0.008797     -0.001610      0.002691
      1.48028      4.97959      9.68796        -0.000197      0.030939     -0.026617
      3.36711      4.31036      4.84425        -0.011797     -0.008282      0.214975
     10.14078      0.10794     14.36557         0.014890     -0.007693     -0.025926
      8.38445      8.92704     14.40176        -0.000462      0.000635      0.055400
      8.49499      1.00374      4.75218         0.002423      0.024650     -0.064155
      1.53442     11.10744      9.51806        -0.019858      0.029647      0.152263
      1.42539      3.32973     14.32918        -0.028404     -0.018792     -0.225153
      7.97087      6.89745      4.43624         0.007393     -0.014276     -0.075193
 -----------------------------------------------------------------------------------
    total drift:                                0.036266     -0.540719      0.064119


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.00406914 eV

  energy  without entropy=    -1007.00406914  energy(sigma->0) =    -1007.00406914
 
 d Force =-0.2826985E-02[-0.135E-01, 0.781E-02]  d Energy =-0.1434521E-02-0.139E-02
 d Force = 0.7389333E+01[ 0.731E+01, 0.747E+01]  d Ewald  = 0.6849846E+01 0.539E+00


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


    POTLOK:  cpu time      2.4352: real time      2.4441


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


 stress matrix after NEB project (eV)
     -0.97412      0.22883      0.12667
      0.22590     -1.40711     -0.24743
      0.12935     -0.24719     -1.19843
  FORCES: max atom, RMS     0.304963    0.107405
  FORCE total and by dimension    1.121337    0.280320
  Stress total and by dimension    2.150251    1.407109
 Conjugate gradient step on ions:
 trial-energy change:    0.001435  1 .order    0.002994   -0.008418    0.014407
  (g-gl).g = 0.914E-02      g.g   = 0.100E-01  gl.gl    = 0.480E+00
 g(Force)  = 0.933E-02   g(Stress)= 0.718E-03 ortho     = 0.907E-03
 gamma     =   0.01904
 trial     =   0.83631
 opt step  =   0.39388  (harmonic =   0.30844) maximal distance =0.00155659
 next E    = -1007.007649   (d E  =  -0.00215)


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


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

 real space projection operators:
  total allocation   :      45391.61 KBytes
  max/ min on nodes  :       1645.83        979.70

    ORTHCH:  cpu time      0.1694: real time      0.1702
    POTLOK:  cpu time      2.3191: real time      2.3255
    EDDIAG:  cpu time      0.5550: real time      0.5563
     LOOP+:  cpu time    158.2584: real time    158.7112


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




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


    TRIAL :  cpu time      3.2108: real time      3.2202
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2184: real time      3.2278

 eigenvalue-minimisations  :  3330
 total energy-change (2. order) :-0.2378084E-03  (-0.7800144E-01)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1478534 magnetization       0.6359270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66296.99670921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.76326887
  PAW double counting   =     84487.50245247   -91923.99309328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.27430811
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00430435 eV

  energy without entropy =    -1007.00430435  energy(sigma->0) =    -1007.00430435


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




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


    TRIAL :  cpu time      3.3130: real time      3.3225
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.3144: real time      3.3239

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.3959800E-02  (-0.3959799E-02)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1478534 magnetization       0.6359270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66296.99670921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.76326887
  PAW double counting   =     84487.50245247   -91923.99309328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.27826791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00826415 eV

  energy without entropy =    -1007.00826415  energy(sigma->0) =    -1007.00826415


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




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


    TRIAL :  cpu time      3.6649: real time      3.6753
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6664: real time      3.6770

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.2789348E-03  (-0.2789352E-03)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1478534 magnetization       0.6359270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66296.99670921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.76326887
  PAW double counting   =     84487.50245247   -91923.99309328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.27854684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00854308 eV

  energy without entropy =    -1007.00854308  energy(sigma->0) =    -1007.00854308


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




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


    TRIAL :  cpu time      2.9506: real time      2.9590
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9517: real time      2.9604

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) :-0.2403901E-04  (-0.2403837E-04)
 number of electron     771.0000008 magnetization       1.0000001
 augmentation part      164.1478534 magnetization       0.6359270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66296.99670921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.76326887
  PAW double counting   =     84487.50245247   -91923.99309328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.27857088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00856712 eV

  energy without entropy =    -1007.00856712  energy(sigma->0) =    -1007.00856712


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




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


    TRIAL :  cpu time      2.2710: real time      2.2775
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      2.4234: real time      2.4304

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.5057576E-05  (-0.5057866E-05)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1882060 magnetization       0.6362606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66296.99670921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.76326887
  PAW double counting   =     84487.50245247   -91923.99309328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.27857594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00857218 eV

  energy without entropy =    -1007.00857218  energy(sigma->0) =    -1007.00857218


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




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


    POTLOK:  cpu time      0.4473: real time      0.4486
    SETDIJ:  cpu time      1.7640: real time      1.7687
    TRIAL :  cpu time      1.8896: real time      1.8952
    CORREC:  cpu time      3.1855: real time      3.1945
    CHARGE:  cpu time      0.1530: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.4406: real time      7.4620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2753123E-02  (-0.1979711E-03)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1905086 magnetization       0.6363734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66282.97147210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.92141818
  PAW double counting   =     84521.17519057   -91959.47182913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.65321149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00581906 eV

  energy without entropy =    -1007.00581906  energy(sigma->0) =    -1007.00581906


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




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


    POTLOK:  cpu time      0.4501: real time      0.4513
    SETDIJ:  cpu time      1.8564: real time      1.8615
    TRIAL :  cpu time      1.9212: real time      1.9268
    CORREC:  cpu time      3.2827: real time      3.2921
    CHARGE:  cpu time      0.1824: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time      7.6940: real time      7.7161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2077681E-03  (-0.7661313E-03)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1798246 magnetization       0.6361721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66283.92109315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.96894406
  PAW double counting   =     84521.03361509   -91959.58802463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.49355311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00602682 eV

  energy without entropy =    -1007.00602682  energy(sigma->0) =    -1007.00602682


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




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


    POTLOK:  cpu time      0.4778: real time      0.4792
    SETDIJ:  cpu time      1.8594: real time      1.8646
    TRIAL :  cpu time      2.0748: real time      2.0809
    CORREC:  cpu time      3.2437: real time      3.2530
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.8114: real time      7.8337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6773004E-03  (-0.1595340E-03)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1923259 magnetization       0.6360471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66288.46897882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.28738835
  PAW double counting   =     84511.11061771   -91948.56583658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.36397970
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00670412 eV

  energy without entropy =    -1007.00670412  energy(sigma->0) =    -1007.00670412


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




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


    POTLOK:  cpu time      0.4546: real time      0.4559
    SETDIJ:  cpu time      1.8854: real time      1.8904
    TRIAL :  cpu time      1.9600: real time      1.9658
    CORREC:  cpu time      3.2222: real time      3.2317
    CHARGE:  cpu time      0.1530: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.6763: real time      7.6985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2117217E-03  (-0.8600819E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1993587 magnetization       0.6359889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66289.72318871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.36869312
  PAW double counting   =     84508.36953375   -91946.17801304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.83802588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00691585 eV

  energy without entropy =    -1007.00691585  energy(sigma->0) =    -1007.00691585


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4602: real time      0.4613
    SETDIJ:  cpu time      1.9241: real time      1.9294
    TRIAL :  cpu time      1.9975: real time      2.0034
    CORREC:  cpu time      3.2313: real time      3.2404
    CHARGE:  cpu time      0.1727: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      7.7869: real time      7.8091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1103865E-03  (-0.5290611E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.2012682 magnetization       0.6360472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66289.98637144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.39100405
  PAW double counting   =     84507.06138507   -91945.01415456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.45297428
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00702623 eV

  energy without entropy =    -1007.00702623  energy(sigma->0) =    -1007.00702623


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5410: real time      0.5424
    SETDIJ:  cpu time      1.9459: real time      1.9513
    TRIAL :  cpu time      1.9425: real time      1.9482
    CORREC:  cpu time      3.3203: real time      3.3296
    CHARGE:  cpu time      0.1517: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.9025: real time      7.9253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3092206E-04  (-0.2837976E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.2003233 magnetization       0.6361189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66289.85005774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.38596527
  PAW double counting   =     84506.92153209   -91944.89100228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.56757940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00705715 eV

  energy without entropy =    -1007.00705715  energy(sigma->0) =    -1007.00705715


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4636: real time      0.4649
    SETDIJ:  cpu time      1.8619: real time      1.8670
    TRIAL :  cpu time      2.0536: real time      2.0596
    CORREC:  cpu time      3.2999: real time      3.3093
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.8372: real time      7.8594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8348012E-05  (-0.1771831E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1978613 magnetization       0.6361040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66289.76881940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.37913828
  PAW double counting   =     84507.35079226   -91945.31510005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.64714481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00704881 eV

  energy without entropy =    -1007.00704881  energy(sigma->0) =    -1007.00704881


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4895: real time      0.4910
    SETDIJ:  cpu time      1.8735: real time      1.8786
    TRIAL :  cpu time      1.9565: real time      1.9625
    CORREC:  cpu time      3.3617: real time      3.3714
    CHARGE:  cpu time      0.1613: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      7.8437: real time      7.8666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6047703E-05  (-0.1160755E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1960299 magnetization       0.6360931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66289.66179635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.37135538
  PAW double counting   =     84507.72567459   -91945.62064083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.81572047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00704276 eV

  energy without entropy =    -1007.00704276  energy(sigma->0) =    -1007.00704276


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4804: real time      0.4818
    SETDIJ:  cpu time      1.8805: real time      1.8857
    TRIAL :  cpu time      1.9919: real time      1.9979
    CORREC:  cpu time      3.2811: real time      3.2909
    EDDIAG:  cpu time      0.5166: real time      0.5178
    CHARGE:  cpu time      0.1675: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      8.3192: real time      8.3438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5004011E-05  (-0.9137528E-05)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1945377 magnetization       0.6360784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.13846665
  Ewald energy   TEWEN  =     -3166.42122334
  -Hartree energ DENC   =    -66289.56534368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.36451195
  PAW double counting   =     84508.04207863   -91945.89421337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.94815620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00703775 eV

  energy without entropy =    -1007.00703775  energy(sigma->0) =    -1007.00703775


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


  average scaling for gradient   0.6432


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0615       2 -53.7775       3 -54.1684       4 -54.1599       5 -53.1859
       6 -51.7917       7 -52.3187       8 -51.8269       9 -51.6394      10-106.0050
      11-105.8637      12-105.3444      13-105.9379      14-105.5445      15-106.0857
      16-104.6906      17-105.2801      18-105.2514      19-105.7731      20-105.6178
      21-105.4334      22-104.8520      23-105.5059      24 -84.8613      25 -85.4828
      26 -85.1517      27 -86.0063      28 -85.4678      29 -84.1971      30 -85.0674
      31 -85.1399      32 -85.9851      33 -85.5813      34 -84.9015      35 -84.7512
      36 -84.9917      37 -85.4634      38-125.2998      39-125.4977      40-126.1720
      41-123.4941      42-125.2495      43-126.7899      44-125.1718      45-125.6126
      46-125.2755      47-125.5250      48-124.7317      49-124.2616      50-123.9209
      51-126.7867      52-123.5428      53-125.6022      54-125.3290      55-124.6312
      56-125.0156      57-125.5963      58-125.3291      59-123.4240      60-124.6379
      61-126.6878      62-123.7826      63-126.3532      64-125.3993      65-123.5135
      66-126.2713      67-124.1941      68-125.2338      69-125.1689      70-126.6872
      71-125.1970      72-125.0661      73-125.6854      74-125.0882      75-125.4926
      76-125.2927      77-124.9870      78-125.7770      79-125.8656      80-125.0454
      81-125.6836      82-125.6825      83-125.1956      84-124.5213      85-125.5755
      86-125.1066      87-124.9435      88-125.9389      89-125.2430      90-125.3008
      91-125.0173      92-125.2678      93-126.5580      94-125.0878      95-123.6779
      96-125.9167      97-125.5295      98-125.3454      99-123.5517     100-124.3743
     101-123.6858     102-126.2427     103-124.0313     104-125.3717     105-125.2788
     106-126.6232     107-125.8781     108-125.5008     109-125.5354
 
 
 
 E-fermi :  -1.5368     XC(G=0):  -6.4959     alpha+bet : -5.9295

 Fermi energy:        -1.5368058005

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1162      1.00000
      2    -140.1063      1.00000
      3    -139.7257      1.00000
      4    -139.1153      1.00000
      5    -138.2532      1.00000
      6    -137.7590      1.00000
      7    -137.7310      1.00000
      8    -137.5727      1.00000
      9    -118.1269      1.00000
     10    -106.9102      1.00000
     11    -106.8288      1.00000
     12    -106.7622      1.00000
     13    -106.6869      1.00000
     14    -106.5948      1.00000
     15    -106.4437      1.00000
     16    -106.3673      1.00000
     17    -106.3316      1.00000
     18    -106.2574      1.00000
     19    -106.1642      1.00000
     20    -106.1055      1.00000
     21    -106.0743      1.00000
     22    -105.6774      1.00000
     23    -105.5143      1.00000
     24     -94.3676      1.00000
     25     -94.3549      1.00000
     26     -94.3494      1.00000
     27     -94.3407      1.00000
     28     -94.2841      1.00000
     29     -94.2766      1.00000
     30     -93.9631      1.00000
     31     -93.9577      1.00000
     32     -93.9054      1.00000
     33     -93.4195      1.00000
     34     -93.3257      1.00000
     35     -93.2221      1.00000
     36     -92.5137      1.00000
     37     -92.4525      1.00000
     38     -92.4338      1.00000
     39     -92.0042      1.00000
     40     -91.9900      1.00000
     41     -91.9634      1.00000
     42     -91.9525      1.00000
     43     -91.9298      1.00000
     44     -91.9187      1.00000
     45     -91.8292      1.00000
     46     -91.7688      1.00000
     47     -91.7620      1.00000
     48     -74.6299      1.00000
     49     -74.1192      1.00000
     50     -73.1392      1.00000
     51     -66.6501      1.00000
     52     -66.6389      1.00000
     53     -66.6276      1.00000
     54     -66.5696      1.00000
     55     -66.5561      1.00000
     56     -66.5472      1.00000
     57     -66.5036      1.00000
     58     -66.4961      1.00000
     59     -66.4742      1.00000
     60     -66.4301      1.00000
     61     -66.4184      1.00000
     62     -66.3990      1.00000
     63     -66.3493      1.00000
     64     -66.3263      1.00000
     65     -66.2961      1.00000
     66     -66.2011      1.00000
     67     -66.1720      1.00000
     68     -66.1403      1.00000
     69     -66.1218      1.00000
     70     -66.0990      1.00000
     71     -66.0906      1.00000
     72     -66.0676      1.00000
     73     -66.0588      1.00000
     74     -66.0290      1.00000
     75     -66.0158      1.00000
     76     -65.9942      1.00000
     77     -65.9474      1.00000
     78     -65.9317      1.00000
     79     -65.8966      1.00000
     80     -65.8656      1.00000
     81     -65.8521      1.00000
     82     -65.8326      1.00000
     83     -65.8273      1.00000
     84     -65.8144      1.00000
     85     -65.8007      1.00000
     86     -65.7665      1.00000
     87     -65.4548      1.00000
     88     -65.3924      1.00000
     89     -65.3676      1.00000
     90     -65.2832      1.00000
     91     -65.2422      1.00000
     92     -65.2004      1.00000
     93     -25.6009      1.00000
     94     -25.2706      1.00000
     95     -24.9447      1.00000
     96     -24.9169      1.00000
     97     -24.8767      1.00000
     98     -24.8501      1.00000
     99     -24.5877      1.00000
    100     -24.4251      1.00000
    101     -24.3564      1.00000
    102     -24.2697      1.00000
    103     -24.1946      1.00000
    104     -24.1676      1.00000
    105     -24.1382      1.00000
    106     -23.8552      1.00000
    107     -23.5793      1.00000
    108     -23.2686      1.00000
    109     -23.2307      1.00000
    110     -23.0937      1.00000
    111     -23.0068      1.00000
    112     -22.8511      1.00000
    113     -22.8461      1.00000
    114     -22.8015      1.00000
    115     -22.6192      1.00000
    116     -22.5385      1.00000
    117     -22.5215      1.00000
    118     -22.4191      1.00000
    119     -22.4022      1.00000
    120     -22.4014      1.00000
    121     -22.3515      1.00000
    122     -22.2608      1.00000
    123     -22.2458      1.00000
    124     -22.2251      1.00000
    125     -22.2046      1.00000
    126     -22.1798      1.00000
    127     -22.1611      1.00000
    128     -21.9936      1.00000
    129     -21.9858      1.00000
    130     -21.9587      1.00000
    131     -21.9451      1.00000
    132     -21.9295      1.00000
    133     -21.9242      1.00000
    134     -21.9072      1.00000
    135     -21.8744      1.00000
    136     -21.8653      1.00000
    137     -21.8575      1.00000
    138     -21.8158      1.00000
    139     -21.8106      1.00000
    140     -21.7904      1.00000
    141     -21.7702      1.00000
    142     -21.7475      1.00000
    143     -21.7213      1.00000
    144     -21.7118      1.00000
    145     -21.6935      1.00000
    146     -21.6703      1.00000
    147     -21.6542      1.00000
    148     -21.6266      1.00000
    149     -21.3137      1.00000
    150     -21.2378      1.00000
    151     -21.1726      1.00000
    152     -21.0673      1.00000
    153     -20.9462      1.00000
    154     -20.6805      1.00000
    155     -20.5148      1.00000
    156     -20.4012      1.00000
    157     -20.3756      1.00000
    158     -20.2407      1.00000
    159     -20.0102      1.00000
    160     -19.8989      1.00000
    161     -19.7797      1.00000
    162     -19.7412      1.00000
    163     -19.6653      1.00000
    164     -19.5275      1.00000
    165     -14.0220      1.00000
    166     -13.2280      1.00000
    167     -13.1590      1.00000
    168     -12.9327      1.00000
    169     -12.6438      1.00000
    170     -12.4370      1.00000
    171     -12.1279      1.00000
    172     -12.0453      1.00000
    173     -11.8254      1.00000
    174     -11.8008      1.00000
    175     -11.7368      1.00000
    176     -11.4969      1.00000
    177     -11.4151      1.00000
    178     -11.1028      1.00000
    179     -10.8800      1.00000
    180     -10.7249      1.00000
    181     -10.6735      1.00000
    182     -10.6314      1.00000
    183     -10.5167      1.00000
    184     -10.3652      1.00000
    185     -10.2091      1.00000
    186     -10.1631      1.00000
    187     -10.0477      1.00000
    188     -10.0343      1.00000
    189     -10.0036      1.00000
    190      -9.8726      1.00000
    191      -9.8103      1.00000
    192      -9.7745      1.00000
    193      -9.6398      1.00000
    194      -9.5782      1.00000
    195      -9.5003      1.00000
    196      -9.3641      1.00000
    197      -9.3498      1.00000
    198      -9.2844      1.00000
    199      -9.2016      1.00000
    200      -9.1883      1.00000
    201      -9.1229      1.00000
    202      -9.0780      1.00000
    203      -9.0095      1.00000
    204      -9.0051      1.00000
    205      -8.9539      1.00000
    206      -8.9281      1.00000
    207      -8.8693      1.00000
    208      -8.8514      1.00000
    209      -8.8272      1.00000
    210      -8.8205      1.00000
    211      -8.7419      1.00000
    212      -8.7146      1.00000
    213      -8.6328      1.00000
    214      -8.5240      1.00000
    215      -8.5219      1.00000
    216      -8.4523      1.00000
    217      -8.4047      1.00000
    218      -8.3264      1.00000
    219      -8.3200      1.00000
    220      -8.2452      1.00000
    221      -8.1975      1.00000
    222      -8.1304      1.00000
    223      -8.0358      1.00000
    224      -7.9650      1.00000
    225      -7.8035      1.00000
    226      -7.6508      1.00000
    227      -7.5398      1.00000
    228      -7.5153      1.00000
    229      -7.4009      1.00000
    230      -7.3233      1.00000
    231      -7.3010      1.00000
    232      -7.2360      1.00000
    233      -7.1196      1.00000
    234      -7.1055      1.00000
    235      -7.0406      1.00000
    236      -6.9399      1.00000
    237      -6.9113      1.00000
    238      -6.8403      1.00000
    239      -6.8275      1.00000
    240      -6.7702      1.00000
    241      -6.6860      1.00000
    242      -6.6282      1.00000
    243      -6.5860      1.00000
    244      -6.5585      1.00000
    245      -6.5467      1.00000
    246      -6.5331      1.00000
    247      -6.5103      1.00000
    248      -6.4721      1.00000
    249      -6.4561      1.00000
    250      -6.4468      1.00000
    251      -6.4210      1.00000
    252      -6.4020      1.00000
    253      -6.3757      1.00000
    254      -6.3584      1.00000
    255      -6.3347      1.00000
    256      -6.3277      1.00000
    257      -6.2856      1.00000
    258      -6.2634      1.00000
    259      -6.2334      1.00000
    260      -6.1950      1.00000
    261      -6.1814      1.00000
    262      -6.1100      1.00000
    263      -6.0814      1.00000
    264      -6.0669      1.00000
    265      -6.0123      1.00000
    266      -5.9724      1.00000
    267      -5.9391      1.00000
    268      -5.9164      1.00000
    269      -5.8376      1.00000
    270      -5.8288      1.00000
    271      -5.8162      1.00000
    272      -5.7955      1.00000
    273      -5.7802      1.00000
    274      -5.7551      1.00000
    275      -5.7181      1.00000
    276      -5.6960      1.00000
    277      -5.6689      1.00000
    278      -5.5995      1.00000
    279      -5.4909      1.00000
    280      -5.4631      1.00000
    281      -5.4262      1.00000
    282      -5.4199      1.00000
    283      -5.4071      1.00000
    284      -5.3506      1.00000
    285      -5.3254      1.00000
    286      -5.3071      1.00000
    287      -5.2668      1.00000
    288      -5.2414      1.00000
    289      -5.2145      1.00000
    290      -5.2047      1.00000
    291      -5.1771      1.00000
    292      -5.1497      1.00000
    293      -5.1151      1.00000
    294      -5.0944      1.00000
    295      -5.0715      1.00000
    296      -5.0611      1.00000
    297      -5.0443      1.00000
    298      -5.0304      1.00000
    299      -5.0290      1.00000
    300      -5.0183      1.00000
    301      -5.0071      1.00000
    302      -4.9787      1.00000
    303      -4.9636      1.00000
    304      -4.9142      1.00000
    305      -4.8932      1.00000
    306      -4.8782      1.00000
    307      -4.8428      1.00000
    308      -4.7923      1.00000
    309      -4.7506      1.00000
    310      -4.7436      1.00000
    311      -4.6744      1.00000
    312      -4.6615      1.00000
    313      -4.6264      1.00000
    314      -4.6040      1.00000
    315      -4.5566      1.00000
    316      -4.5172      1.00000
    317      -4.5041      1.00000
    318      -4.4910      1.00000
    319      -4.4541      1.00000
    320      -4.4441      1.00000
    321      -4.4145      1.00000
    322      -4.3941      1.00000
    323      -4.3646      1.00000
    324      -4.3344      1.00000
    325      -4.3067      1.00000
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    333      -4.0751      1.00000
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    336      -4.0430      1.00000
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    338      -4.0020      1.00000
    339      -3.9825      1.00000
    340      -3.9595      1.00000
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    342      -3.9151      1.00000
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    370      -3.0641      1.00000
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    372      -2.9799      1.00000
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    386      -1.8624      1.00000
    387       1.8762      0.00000
    388       3.2939      0.00000
    389       3.8127      0.00000
    390       4.1135      0.00000
    391       4.1717      0.00000
    392       4.5892      0.00000
    393       4.6810      0.00000
    394       4.8711      0.00000
    395       4.9024      0.00000
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    397       5.0138      0.00000
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    400       5.4102      0.00000
    401       5.5020      0.00000
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    424       6.7218      0.00000
    425       6.7444      0.00000
    426       6.7967      0.00000
    427       6.8047      0.00000
    428       6.8420      0.00000
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    430       6.8918      0.00000
    431       6.9154      0.00000
    432       6.9510      0.00000
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    443       7.2672      0.00000
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    447       7.3507      0.00000
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    450       7.4477      0.00000
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    477       8.1825      0.00000
    478       8.2018      0.00000
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    480       8.2719      0.00000
    481       8.2821      0.00000
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    520       9.4901      0.00000
 Fermi energy:        -1.5368058005

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1162      1.00000
      2    -140.1063      1.00000
      3    -139.7256      1.00000
      4    -139.1145      1.00000
      5    -138.2532      1.00000
      6    -137.7590      1.00000
      7    -137.7310      1.00000
      8    -137.5727      1.00000
      9    -116.8605      1.00000
     10    -106.9102      1.00000
     11    -106.8288      1.00000
     12    -106.7622      1.00000
     13    -106.6869      1.00000
     14    -106.5948      1.00000
     15    -106.4437      1.00000
     16    -106.3672      1.00000
     17    -106.3316      1.00000
     18    -106.2574      1.00000
     19    -106.1642      1.00000
     20    -106.1055      1.00000
     21    -106.0743      1.00000
     22    -105.6772      1.00000
     23    -105.5143      1.00000
     24     -94.3676      1.00000
     25     -94.3549      1.00000
     26     -94.3494      1.00000
     27     -94.3407      1.00000
     28     -94.2841      1.00000
     29     -94.2766      1.00000
     30     -93.9631      1.00000
     31     -93.9577      1.00000
     32     -93.9054      1.00000
     33     -93.4191      1.00000
     34     -93.3249      1.00000
     35     -93.2202      1.00000
     36     -92.5138      1.00000
     37     -92.4526      1.00000
     38     -92.4338      1.00000
     39     -92.0042      1.00000
     40     -91.9899      1.00000
     41     -91.9634      1.00000
     42     -91.9525      1.00000
     43     -91.9297      1.00000
     44     -91.9186      1.00000
     45     -91.8292      1.00000
     46     -91.7689      1.00000
     47     -91.7620      1.00000
     48     -72.8044      1.00000
     49     -72.7456      1.00000
     50     -72.7040      1.00000
     51     -66.6501      1.00000
     52     -66.6389      1.00000
     53     -66.6276      1.00000
     54     -66.5696      1.00000
     55     -66.5561      1.00000
     56     -66.5472      1.00000
     57     -66.5036      1.00000
     58     -66.4961      1.00000
     59     -66.4742      1.00000
     60     -66.4301      1.00000
     61     -66.4184      1.00000
     62     -66.3990      1.00000
     63     -66.3493      1.00000
     64     -66.3263      1.00000
     65     -66.2961      1.00000
     66     -66.2011      1.00000
     67     -66.1720      1.00000
     68     -66.1403      1.00000
     69     -66.1218      1.00000
     70     -66.0990      1.00000
     71     -66.0906      1.00000
     72     -66.0675      1.00000
     73     -66.0588      1.00000
     74     -66.0290      1.00000
     75     -66.0158      1.00000
     76     -65.9942      1.00000
     77     -65.9474      1.00000
     78     -65.9317      1.00000
     79     -65.8966      1.00000
     80     -65.8656      1.00000
     81     -65.8521      1.00000
     82     -65.8325      1.00000
     83     -65.8273      1.00000
     84     -65.8144      1.00000
     85     -65.8008      1.00000
     86     -65.7665      1.00000
     87     -65.4540      1.00000
     88     -65.3923      1.00000
     89     -65.3675      1.00000
     90     -65.2832      1.00000
     91     -65.2422      1.00000
     92     -65.2004      1.00000
     93     -25.6009      1.00000
     94     -25.2706      1.00000
     95     -24.9447      1.00000
     96     -24.9167      1.00000
     97     -24.8728      1.00000
     98     -24.8495      1.00000
     99     -24.5877      1.00000
    100     -24.4251      1.00000
    101     -24.3561      1.00000
    102     -24.2696      1.00000
    103     -24.1925      1.00000
    104     -24.1468      1.00000
    105     -24.1023      1.00000
    106     -23.8552      1.00000
    107     -23.5525      1.00000
    108     -23.2684      1.00000
    109     -23.2307      1.00000
    110     -23.0935      1.00000
    111     -22.9686      1.00000
    112     -22.8510      1.00000
    113     -22.8458      1.00000
    114     -22.8015      1.00000
    115     -22.6191      1.00000
    116     -22.5384      1.00000
    117     -22.5214      1.00000
    118     -22.4040      1.00000
    119     -22.4018      1.00000
    120     -22.3668      1.00000
    121     -22.3446      1.00000
    122     -22.2596      1.00000
    123     -22.2447      1.00000
    124     -22.2239      1.00000
    125     -22.2024      1.00000
    126     -22.1798      1.00000
    127     -22.1607      1.00000
    128     -21.9857      1.00000
    129     -21.9714      1.00000
    130     -21.9577      1.00000
    131     -21.9371      1.00000
    132     -21.9260      1.00000
    133     -21.9128      1.00000
    134     -21.8753      1.00000
    135     -21.8742      1.00000
    136     -21.8651      1.00000
    137     -21.8543      1.00000
    138     -21.8146      1.00000
    139     -21.8102      1.00000
    140     -21.7812      1.00000
    141     -21.7687      1.00000
    142     -21.7475      1.00000
    143     -21.7201      1.00000
    144     -21.7104      1.00000
    145     -21.6934      1.00000
    146     -21.6701      1.00000
    147     -21.6513      1.00000
    148     -21.6263      1.00000
    149     -21.2429      1.00000
    150     -21.2110      1.00000
    151     -21.1119      1.00000
    152     -21.0480      1.00000
    153     -20.8422      1.00000
    154     -20.6798      1.00000
    155     -20.5135      1.00000
    156     -20.4006      1.00000
    157     -20.3724      1.00000
    158     -20.2406      1.00000
    159     -20.0102      1.00000
    160     -19.8983      1.00000
    161     -19.7783      1.00000
    162     -19.7404      1.00000
    163     -19.6647      1.00000
    164     -19.5267      1.00000
    165     -14.0220      1.00000
    166     -13.2280      1.00000
    167     -13.1590      1.00000
    168     -12.9327      1.00000
    169     -12.6410      1.00000
    170     -12.4349      1.00000
    171     -12.1278      1.00000
    172     -12.0452      1.00000
    173     -11.8236      1.00000
    174     -11.8007      1.00000
    175     -11.7363      1.00000
    176     -11.4962      1.00000
    177     -11.4119      1.00000
    178     -11.0791      1.00000
    179     -10.8691      1.00000
    180     -10.7242      1.00000
    181     -10.6720      1.00000
    182     -10.6173      1.00000
    183     -10.5092      1.00000
    184     -10.3646      1.00000
    185     -10.2089      1.00000
    186     -10.1624      1.00000
    187     -10.0463      1.00000
    188     -10.0300      1.00000
    189     -10.0017      1.00000
    190      -9.8706      1.00000
    191      -9.8089      1.00000
    192      -9.7726      1.00000
    193      -9.6347      1.00000
    194      -9.5752      1.00000
    195      -9.4997      1.00000
    196      -9.3629      1.00000
    197      -9.3456      1.00000
    198      -9.2699      1.00000
    199      -9.1974      1.00000
    200      -9.1784      1.00000
    201      -9.1200      1.00000
    202      -9.0721      1.00000
    203      -9.0086      1.00000
    204      -8.9918      1.00000
    205      -8.9523      1.00000
    206      -8.9205      1.00000
    207      -8.8675      1.00000
    208      -8.8507      1.00000
    209      -8.8253      1.00000
    210      -8.8177      1.00000
    211      -8.7405      1.00000
    212      -8.7086      1.00000
    213      -8.6309      1.00000
    214      -8.5232      1.00000
    215      -8.4945      1.00000
    216      -8.4501      1.00000
    217      -8.4037      1.00000
    218      -8.3175      1.00000
    219      -8.2715      1.00000
    220      -8.2239      1.00000
    221      -8.1467      1.00000
    222      -8.0530      1.00000
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    224      -7.9156      1.00000
    225      -7.6918      1.00000
    226      -7.5965      1.00000
    227      -7.5155      1.00000
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    230      -7.3063      1.00000
    231      -7.2644      1.00000
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    235      -7.0182      1.00000
    236      -6.9332      1.00000
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    238      -6.8369      1.00000
    239      -6.7834      1.00000
    240      -6.7447      1.00000
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    242      -6.6178      1.00000
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    248      -6.4547      1.00000
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    250      -6.4285      1.00000
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    256      -6.3041      1.00000
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    260      -6.1892      1.00000
    261      -6.1613      1.00000
    262      -6.0970      1.00000
    263      -6.0781      1.00000
    264      -6.0565      1.00000
    265      -5.9992      1.00000
    266      -5.9551      1.00000
    267      -5.9346      1.00000
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    271      -5.8088      1.00000
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    275      -5.7026      1.00000
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    280      -5.4613      1.00000
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    294      -5.0738      1.00000
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    298      -5.0295      1.00000
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    300      -5.0070      1.00000
    301      -4.9871      1.00000
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    500       8.8517      0.00000
    501       8.8866      0.00000
    502       8.9192      0.00000
    503       8.9226      0.00000
    504       8.9725      0.00000
    505       9.0251      0.00000
    506       9.0337      0.00000
    507       9.0509      0.00000
    508       9.0675      0.00000
    509       9.1424      0.00000
    510       9.1807      0.00000
    511       9.2050      0.00000
    512       9.2224      0.00000
    513       9.2434      0.00000
    514       9.2886      0.00000
    515       9.3251      0.00000
    516       9.3401      0.00000
    517       9.3653      0.00000
    518       9.4014      0.00000
    519       9.4181      0.00000
    520       9.4931      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
-79.635  16.905 -16.813   0.058   0.006  -0.018   0.051   0.006
 16.905   3.728  -6.520  -0.007  -0.002   0.001  -0.006  -0.002
-16.813  -6.520  15.655   0.015  -0.002   0.003   0.009  -0.004
  0.058  -0.007   0.015 -75.543  -0.294  -0.062 -65.832  -0.246
  0.006  -0.002  -0.002  -0.294 -76.345   0.237  -0.246 -66.503
 -0.018   0.001   0.003  -0.062   0.237 -76.270  -0.054   0.195
  0.051  -0.006   0.009 -65.832  -0.246  -0.054 -57.421  -0.206
  0.006  -0.002  -0.004  -0.246 -66.503   0.195  -0.206 -57.984
 -0.016   0.000   0.004  -0.054   0.195 -66.442  -0.047   0.160
  0.025  -0.011   0.004   7.044  -0.167  -0.023   3.722  -0.153
  0.007   0.003  -0.004  -0.167   6.594   0.154  -0.153   3.315
 -0.004   0.003  -0.003  -0.023   0.154   6.638  -0.020   0.143
 -0.067   0.009   0.006  -0.023   0.001   0.038  -0.023   0.001
 -0.313   0.073  -0.068   0.005   0.042   0.001   0.004   0.038
 -0.270   0.062  -0.071  -0.022   0.009   0.015  -0.019   0.008
  0.250  -0.069   0.094   0.001  -0.011   0.013   0.001  -0.011
 -0.388   0.088  -0.072  -0.043   0.004  -0.014  -0.038   0.004
  0.060  -0.002  -0.001   0.007  -0.005  -0.030   0.008  -0.004
  0.316  -0.042  -0.030  -0.007  -0.025  -0.005  -0.006  -0.023
  0.265  -0.040  -0.007   0.019  -0.003  -0.011   0.017  -0.004
 -0.265   0.048   0.034  -0.005   0.004  -0.012  -0.004   0.004
  0.393  -0.049  -0.052   0.028  -0.002   0.016   0.026  -0.002
 -0.050  -0.005  -0.011   0.009   0.006   0.020   0.011   0.006
 -0.295  -0.018  -0.057   0.007   0.009   0.006   0.008   0.004
 -0.242  -0.004  -0.054  -0.015  -0.003   0.004  -0.013  -0.003
  0.254   0.007   0.050   0.006   0.007   0.007   0.006   0.006
 -0.366  -0.027  -0.066  -0.015   0.000  -0.009  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.010  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.005   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.003   0.011   0.029  -0.032   0.009   0.027
  0.001   0.000  -0.002  -0.007  -0.034  -0.014  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.003   0.003   0.154   0.075   0.053   0.123   0.064
  0.002   0.003  -0.001  -0.041  -0.041   0.197  -0.029  -0.035
 -0.005  -0.004   0.002   0.085   0.096  -0.060   0.067   0.075
 -0.003  -0.004   0.000  -0.097   0.024  -0.082  -0.078   0.016
 -0.001   0.001  -0.006  -0.060  -0.258   0.206  -0.051  -0.212
 -0.004  -0.001   0.000  -0.013   0.248   0.004  -0.006   0.205
 -0.009  -0.008  -0.004  -0.035   0.018   0.095  -0.030   0.015
 pseudopotential strength for first ion, spin component:           2
-79.545  16.661 -16.633   0.055   0.009  -0.031   0.048   0.008
 16.661   3.727  -6.584  -0.005  -0.003   0.006  -0.004  -0.003
-16.633  -6.584  15.544   0.014   0.002  -0.006   0.008   0.001
  0.055  -0.005   0.014 -75.190   0.038  -0.017 -65.532   0.038
  0.009  -0.003   0.002   0.038 -75.117  -0.052   0.038 -65.458
 -0.031   0.006  -0.006  -0.017  -0.052 -75.148  -0.012  -0.045
  0.048  -0.004   0.008 -65.532   0.038  -0.012 -57.166   0.036
  0.008  -0.003   0.001   0.038 -65.458  -0.045   0.036 -57.095
 -0.027   0.005  -0.005  -0.012  -0.045 -65.480  -0.008  -0.038
  0.021  -0.012   0.003   7.381  -0.039  -0.033   4.013  -0.046
  0.013   0.004  -0.007  -0.039   7.304  -0.018  -0.046   3.924
 -0.020   0.001  -0.004  -0.033  -0.018   7.254  -0.034  -0.015
 -0.015   0.016  -0.017  -0.030  -0.005   0.034  -0.028  -0.004
  0.056   0.015  -0.013   0.006   0.043  -0.005   0.005   0.038
  0.044  -0.002   0.003  -0.019   0.015   0.013  -0.016   0.013
 -0.068   0.016  -0.021  -0.005  -0.028   0.009  -0.004  -0.024
  0.042   0.026  -0.019  -0.041   0.001  -0.021  -0.036   0.001
  0.034  -0.009  -0.031   0.017   0.003  -0.025   0.016   0.003
  0.009  -0.017  -0.126  -0.010  -0.026   0.003  -0.008  -0.023
 -0.012  -0.009  -0.072   0.014  -0.012  -0.010   0.013  -0.011
  0.036   0.004   0.085   0.003   0.023  -0.008   0.003   0.019
  0.044  -0.024  -0.173   0.026   0.001   0.023   0.023   0.000
 -0.050  -0.016   0.016  -0.002  -0.003   0.015   0.001  -0.003
 -0.064  -0.029   0.065   0.011   0.011  -0.003   0.012   0.006
 -0.015  -0.005   0.042  -0.008   0.009   0.002  -0.006   0.008
 -0.017  -0.003  -0.036  -0.003  -0.015   0.004  -0.003  -0.013
 -0.108  -0.043   0.079  -0.010  -0.004  -0.016  -0.005  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.012   0.033
 -0.002   0.001   0.006   0.020  -0.033   0.071   0.020  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.020  -0.044  -0.075  -0.013  -0.039
  0.000   0.000  -0.002  -0.033  -0.093   0.085  -0.026  -0.068
  0.002   0.001  -0.002   0.034   0.090   0.037   0.030   0.066
  0.006  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.018  -0.151  -0.053  -0.025  -0.135
  0.003  -0.002   0.003  -0.074   0.129  -0.217  -0.070   0.113
 -0.004  -0.002  -0.004   0.074  -0.002   0.109   0.066  -0.004
 -0.004  -0.002  -0.003   0.040   0.163   0.259   0.040   0.148
  0.000  -0.002   0.003   0.109   0.319  -0.297   0.099   0.282
 -0.003  -0.003   0.001  -0.154  -0.265  -0.125  -0.133  -0.243
 -0.009  -0.007  -0.004   0.015  -0.021   0.065   0.019  -0.020
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.897   0.002  -0.032  -0.085   0.011   0.035   0.091  -0.010  -0.001  -0.002   0.000  -0.057  -0.127  -0.030   0.009
  0.005   0.002   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.032  -0.001   2.705   0.473  -0.038  -0.752  -0.504   0.043   0.023   0.013  -0.001  -0.069  -0.050  -0.012   0.029
 -0.000  -0.085   0.000   0.473   3.992  -0.684  -0.504  -2.127   0.737   0.013   0.059  -0.019  -0.006   0.057  -0.001   0.013
 -0.001   0.011   0.000  -0.038  -0.684   3.835   0.043   0.737  -1.957  -0.001  -0.019   0.053   0.011  -0.007   0.012  -0.005
 -0.001   0.035   0.000  -0.752  -0.504   0.043   0.804   0.536  -0.049  -0.021  -0.014   0.001   0.075   0.055   0.013  -0.031
  0.000   0.091   0.000  -0.504  -2.127   0.737   0.536   2.272  -0.792  -0.014  -0.059   0.020   0.007  -0.063   0.001  -0.014
  0.001  -0.010  -0.000   0.043   0.737  -1.957  -0.049  -0.792   2.087   0.001   0.020  -0.053  -0.012   0.008  -0.013   0.005
 -0.000  -0.001  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.002   0.000   0.013   0.059  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.019   0.053   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.000   0.001   0.000
  0.000  -0.057  -0.000  -0.069  -0.006   0.011   0.075   0.007  -0.012  -0.003  -0.001   0.000   1.959   0.017   0.085  -0.182
 -0.001  -0.127   0.001  -0.050   0.057  -0.007   0.055  -0.063   0.008  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.056
 -0.001  -0.030   0.001  -0.012  -0.001   0.012   0.013   0.001  -0.013  -0.000   0.000   0.001   0.085  -0.029   1.932   0.215
  0.001   0.009  -0.002   0.029   0.013  -0.005  -0.031  -0.014   0.005   0.001   0.000   0.000  -0.182   0.056   0.215   1.566
 -0.001  -0.179   0.001  -0.060   0.017   0.041   0.065  -0.019  -0.044  -0.002   0.001   0.001  -0.008  -0.016  -0.002  -0.009
 -0.001  -0.005   0.000   0.028   0.027  -0.007  -0.030  -0.029   0.008   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000   0.000  -0.038   0.023  -0.000   0.042  -0.025   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.037   0.000  -0.012  -0.021   0.010   0.013   0.023  -0.012  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.023
  0.001  -0.072  -0.000   0.020   0.015   0.007  -0.022  -0.017  -0.008   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.027  -0.015  -0.004   0.030   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000   0.000  -0.005   0.003   0.000   0.005  -0.003   0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.003  -0.001  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.003  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.001   0.002   0.000  -0.043  -0.033  -0.008   0.033   0.033   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.021   0.036  -0.065  -0.018  -0.039   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.003   0.002   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.008  -0.016  -0.009  -0.009   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.008  -0.000   0.023   0.109  -0.065  -0.022  -0.104   0.062   0.001   0.003  -0.002   0.000  -0.002   0.001   0.003
 -0.000  -0.003  -0.000  -0.008  -0.086   0.034   0.015   0.079  -0.033  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.004   0.007  -0.040   0.006  -0.009   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000   0.004  -0.003  -0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.006  -0.002  -0.007   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.045  -0.001  -0.018  -0.012  -0.001   0.019   0.013   0.002  -0.001  -0.000  -0.000   0.068  -0.010  -0.072   0.162
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
 -0.000  -0.018   0.000   0.007   0.003  -0.002  -0.002  -0.001   0.000   0.001   0.001  -0.000  -0.012   0.007   0.018  -0.034
 -0.000  -0.012   0.000   0.003   0.005  -0.001  -0.001   0.009  -0.005   0.001   0.002  -0.001  -0.017   0.001   0.017  -0.040
 -0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.000  -0.005   0.012  -0.000  -0.001   0.002  -0.008  -0.002   0.005  -0.014
  0.000   0.019  -0.000  -0.002  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.014  -0.008  -0.019   0.037
  0.000   0.013  -0.000  -0.001   0.009  -0.005  -0.002  -0.026   0.013  -0.000  -0.000  -0.000   0.018  -0.001  -0.019   0.043
  0.000   0.002  -0.000   0.000  -0.005   0.012   0.001   0.013  -0.024  -0.000  -0.000  -0.000   0.009   0.002  -0.006   0.016
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.068  -0.000  -0.012  -0.017  -0.008   0.014   0.018   0.009  -0.000  -0.001  -0.000   0.076  -0.017  -0.085   0.185
 -0.000  -0.010   0.000   0.007   0.001  -0.002  -0.008  -0.001   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.045
 -0.000  -0.072   0.001   0.018   0.017   0.005  -0.019  -0.019  -0.006   0.001   0.001   0.000  -0.085   0.021   0.097  -0.212
  0.000   0.162  -0.001  -0.034  -0.040  -0.014   0.037   0.043   0.016  -0.001  -0.001  -0.001   0.185  -0.045  -0.212   0.463
  0.000   0.015   0.000   0.005  -0.005  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.010   0.000  -0.010   0.024
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.031
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.005   0.007   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001  -0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.001   0.002
  0.000  -0.000   0.000   0.005   0.001  -0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.004  -0.003  -0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.006  -0.005   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.2951: real time      0.2960
    STRESS:  cpu time      2.9670: real time      2.9752
    FORCOR:  cpu time      0.4179: real time      0.4188
    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   965.13847   965.13847   965.13847
  Ewald   -1043.19261   273.49403 -2397.06252  3042.01749 -1992.10035  2398.48561
  Hartree 21947.66778 23422.59946 20919.20025  2757.69273 -1861.00235  2251.83521
  E(xc)   -4578.40301 -4577.93280 -4577.22065     0.28690    -0.18723     0.50814
  Local  -36251.39697-39078.43292-33889.30291 -5800.02789  3861.45491 -4659.02331
  n-local   448.78871   446.15881   435.34987    -3.49725     8.63964     0.71887
  augment  3756.87353  3769.00332  3760.91107    -0.03654    -3.90975     4.25516
  Kinetic 14755.12604 14780.39342 14783.35778     3.62859   -13.05214     3.37469
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.60194     0.42179     0.37136     0.06403    -0.15726     0.15437
  in kB       0.40663     0.28493     0.25087     0.04325    -0.10623     0.10428
  external pressure =        0.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2371.72
      direct lattice vectors                 reciprocal lattice vectors
    13.787517359  0.052094326 -0.090764948     0.072372692  0.042025797  0.000320089
    -6.854337034 11.803245418  0.081302916    -0.000321341  0.084537868 -0.000292575
    -0.093339768  0.049975810 14.542764115     0.000453492 -0.000210325  0.068766352

  length of vectors
    13.787914528 13.649364408 14.543149522     0.083690362  0.084538985  0.068768169


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.393E+02 -.137E+03 0.427E+02   0.364E+02 0.138E+03 -.402E+02   0.294E+01 -.101E+01 -.247E+01
   -.171E+03 0.188E+03 -.132E+03   0.175E+03 -.181E+03 0.134E+03   -.356E+01 -.672E+01 -.277E+01
   -.248E+03 0.206E+03 -.163E+03   0.253E+03 -.197E+03 0.166E+03   -.498E+01 -.861E+01 -.344E+01
   0.248E+03 -.142E+03 0.133E+03   -.253E+03 0.135E+03 -.135E+03   0.531E+01 0.743E+01 0.127E+01
   0.866E+03 -.165E+03 0.623E+03   -.884E+03 0.163E+03 -.638E+03   0.180E+02 0.218E+01 0.150E+02
   0.243E+03 -.169E+03 0.190E+03   -.245E+03 0.161E+03 -.188E+03   0.156E+01 0.797E+01 -.153E+01
   0.374E+03 0.984E+02 0.130E+03   -.377E+03 -.105E+03 -.127E+03   0.301E+01 0.704E+01 -.301E+01
   -.231E+03 0.793E+02 -.207E+03   0.235E+03 -.745E+02 0.203E+03   -.332E+01 -.485E+01 0.344E+01
   -.278E+03 0.151E+03 -.287E+03   0.282E+03 -.145E+03 0.285E+03   -.441E+01 -.642E+01 0.273E+01
   -.203E+03 -.120E+03 0.152E+03   0.202E+03 0.118E+03 -.151E+03   0.956E+00 0.209E+01 -.120E+01
   0.281E+03 -.495E+02 0.169E+03   -.281E+03 0.491E+02 -.167E+03   0.523E+00 0.402E+00 -.152E+01
   -.119E+03 0.118E+03 0.247E+03   0.114E+03 -.121E+03 -.248E+03   0.492E+01 0.363E+01 0.168E+01
   -.311E+03 -.256E+02 -.922E+02   0.313E+03 0.251E+02 0.921E+02   -.168E+01 0.527E+00 0.980E-01
   0.950E+02 -.132E+03 -.132E+03   -.926E+02 0.134E+03 0.136E+03   -.245E+01 -.231E+01 -.339E+01
   0.214E+03 0.101E+03 -.116E+03   -.211E+03 -.992E+02 0.115E+03   -.258E+01 -.221E+01 0.110E+01
   -.940E+02 0.273E+03 0.156E+03   0.874E+02 -.271E+03 -.159E+03   0.654E+01 -.227E+01 0.236E+01
   -.175E+03 -.193E+03 0.202E+03   0.181E+03 0.191E+03 -.194E+03   -.566E+01 0.279E+01 -.722E+01
   -.283E+03 -.967E+02 0.275E+03   0.287E+03 0.958E+02 -.267E+03   -.389E+01 0.927E+00 -.800E+01
   -.782E+01 0.378E+03 0.239E+03   0.633E+01 -.371E+03 -.239E+03   0.148E+01 -.679E+01 0.638E+00
   0.221E+02 -.331E+03 -.208E+03   -.199E+02 0.324E+03 0.210E+03   -.218E+01 0.762E+01 -.261E+01
   0.253E+03 0.140E+03 -.243E+03   -.255E+03 -.140E+03 0.236E+03   0.197E+01 -.606E+00 0.702E+01
   -.513E+02 -.317E+03 -.266E+03   0.555E+02 0.314E+03 0.271E+03   -.421E+01 0.276E+01 -.505E+01
   0.233E+03 0.229E+03 -.297E+03   -.234E+03 -.224E+03 0.292E+03   0.862E+00 -.495E+01 0.581E+01
   -.103E+02 -.920E+02 -.728E+02   0.102E+02 0.927E+02 0.733E+02   0.429E-01 -.718E+00 -.505E+00
   -.275E+01 -.130E+03 -.111E+03   0.305E+01 0.128E+03 0.115E+03   -.356E+00 0.183E+01 -.429E+01
   0.147E+03 0.344E+02 -.101E+03   -.150E+03 -.350E+02 0.984E+02   0.327E+01 0.579E+00 0.302E+01
   0.140E+03 0.345E+02 -.797E+02   -.142E+03 -.324E+02 0.763E+02   0.214E+01 -.220E+01 0.361E+01
   0.768E+02 -.796E+02 -.607E+02   -.756E+02 0.818E+02 0.578E+02   -.123E+01 -.229E+01 0.305E+01
   -.103E+02 -.156E+03 -.175E+03   0.104E+02 0.156E+03 0.172E+03   -.122E+00 -.599E+00 0.281E+01
   -.973E+02 0.782E+02 -.720E+02   0.969E+02 -.780E+02 0.716E+02   0.375E+00 -.250E+00 0.339E+00
   0.265E+02 0.141E+03 0.899E+02   -.274E+02 -.140E+03 -.946E+02   0.874E+00 -.694E+00 0.488E+01
   -.131E+03 -.224E+02 0.625E+02   0.133E+03 0.199E+02 -.587E+02   -.253E+01 0.253E+01 -.411E+01
   0.711E+01 0.140E+03 0.127E+03   -.751E+01 -.138E+03 -.131E+03   0.370E+00 -.190E+01 0.450E+01
   -.235E+01 0.102E+03 0.905E+02   0.213E+01 -.102E+03 -.911E+02   0.260E+00 0.226E+00 0.611E+00
   -.273E+03 -.389E+02 0.152E+03   0.271E+03 0.374E+02 -.154E+03   0.226E+01 0.149E+01 0.283E+01
   0.927E+02 -.890E+02 0.774E+02   -.921E+02 0.885E+02 -.779E+02   -.667E+00 0.572E+00 0.625E+00
   -.962E+02 0.188E+02 0.796E+02   0.947E+02 -.205E+02 -.771E+02   0.163E+01 0.182E+01 -.265E+01
   -.161E+03 0.110E+02 -.210E+03   0.165E+03 -.363E+02 0.224E+03   -.392E+01 0.253E+02 -.140E+02
   -.116E+03 -.498E+01 -.254E+03   0.117E+03 -.242E+02 0.267E+03   -.931E+00 0.293E+02 -.130E+02
   0.197E+03 -.134E+03 -.310E+03   -.189E+03 0.147E+03 0.336E+03   -.799E+01 -.128E+02 -.256E+02
   -.272E+03 -.337E+02 0.208E+03   0.294E+03 0.360E+02 -.214E+03   -.225E+02 -.235E+01 0.566E+01
   0.162E+03 -.116E+02 0.259E+03   -.163E+03 0.386E+02 -.275E+03   0.181E+01 -.271E+02 0.165E+02
   0.159E+03 -.117E+03 -.273E+03   -.148E+03 0.129E+03 0.294E+03   -.109E+02 -.124E+02 -.216E+02
   -.101E+03 -.172E+03 0.219E+03   0.129E+03 0.163E+03 -.230E+03   -.276E+02 0.836E+01 0.104E+02
   0.176E+02 -.240E+03 -.270E+03   0.416E+01 0.249E+03 0.296E+03   -.218E+02 -.940E+01 -.259E+02
   0.150E+03 -.164E+02 0.225E+03   -.154E+03 0.415E+02 -.239E+03   0.393E+01 -.252E+02 0.134E+02
   0.124E+03 0.448E+01 0.315E+03   -.127E+03 0.258E+02 -.331E+03   0.262E+01 -.303E+02 0.157E+02
   -.154E+03 0.259E+02 -.373E+03   0.157E+03 -.478E+02 0.395E+03   -.334E+01 0.219E+02 -.222E+02
   -.223E+03 0.857E+02 0.208E+03   0.244E+03 -.832E+02 -.213E+03   -.216E+02 -.256E+01 0.501E+01
   0.239E+03 -.227E+02 -.199E+03   -.258E+03 0.203E+02 0.204E+03   0.193E+02 0.245E+01 -.473E+01
   -.157E+03 0.151E+03 0.260E+03   0.148E+03 -.165E+03 -.282E+03   0.968E+01 0.139E+02 0.221E+02
   0.186E+03 0.149E+02 -.187E+03   -.206E+03 -.151E+02 0.187E+03   0.195E+02 0.144E+00 -.221E+00
   -.377E+02 0.208E+03 0.280E+03   0.169E+02 -.225E+03 -.300E+03   0.209E+02 0.171E+02 0.205E+02
   0.659E+02 0.143E+03 -.104E+03   -.915E+02 -.132E+03 0.103E+03   0.258E+02 -.105E+02 0.131E+01
   -.189E+03 0.211E+03 0.616E+03   0.163E+03 -.226E+03 -.652E+03   0.260E+02 0.148E+02 0.361E+02
   -.186E+03 -.263E+03 0.100E+03   0.178E+03 0.294E+03 -.937E+02   0.829E+01 -.307E+02 -.683E+01
   -.147E+03 -.301E+03 0.727E+02   0.138E+03 0.333E+03 -.683E+02   0.956E+01 -.320E+02 -.446E+01
   0.396E+03 -.688E+02 -.219E+02   -.423E+03 0.556E+02 0.369E+02   0.271E+02 0.133E+02 -.150E+02
   -.183E+03 0.278E+03 -.202E+03   0.192E+03 -.288E+03 0.217E+03   -.935E+01 0.972E+01 -.147E+02
   -.205E+03 -.369E+03 0.310E+02   0.202E+03 0.403E+03 -.242E+02   0.350E+01 -.335E+02 -.684E+01
   0.400E+03 -.182E+03 0.185E+02   -.429E+03 0.180E+03 -.613E+01   0.290E+02 0.254E+01 -.124E+02
   -.192E+03 0.244E+03 -.138E+03   0.201E+03 -.256E+03 0.151E+03   -.896E+01 0.120E+02 -.138E+02
   0.196E+03 -.266E+03 -.156E+02   -.197E+03 0.249E+03 0.409E+02   0.789E+00 0.163E+02 -.254E+02
   -.557E+02 0.305E+03 0.167E+02   0.754E+02 -.310E+03 0.684E+00   -.198E+02 0.560E+01 -.175E+02
   0.127E+03 -.301E+03 0.175E+03   -.135E+03 0.311E+03 -.190E+03   0.803E+01 -.102E+02 0.147E+02
   -.370E+03 0.237E+03 0.954E+01   0.399E+03 -.236E+03 -.236E+02   -.296E+02 -.771E+00 0.141E+02
   0.284E+03 -.142E+03 0.933E+02   -.296E+03 0.151E+03 -.101E+03   0.124E+02 -.875E+01 0.781E+01
   0.861E+02 -.318E+03 -.286E+02   -.110E+03 0.325E+03 0.150E+02   0.235E+02 -.786E+01 0.137E+02
   -.486E+03 -.586E+01 0.713E+00   0.516E+03 0.243E+02 -.609E+01   -.309E+02 -.185E+02 0.540E+01
   -.385E+03 0.210E+03 -.176E+02   0.413E+03 -.209E+03 0.319E+01   -.280E+02 -.551E+00 0.145E+02
   0.171E+03 0.360E+03 -.106E+03   -.160E+03 -.394E+03 0.104E+03   -.105E+02 0.335E+02 0.267E+01
   0.153E+03 0.275E+03 -.908E+02   -.143E+03 -.304E+03 0.855E+02   -.994E+01 0.293E+02 0.530E+01
   0.172E+03 0.279E+03 -.317E+02   -.164E+03 -.309E+03 0.258E+02   -.794E+01 0.305E+02 0.590E+01
   0.783E+02 -.110E+03 -.340E+03   -.569E+02 0.115E+03 0.365E+03   -.214E+02 -.518E+01 -.252E+02
   0.563E+02 -.245E+03 -.337E+03   -.336E+02 0.257E+03 0.359E+03   -.228E+02 -.124E+02 -.219E+02
   0.909E+02 0.975E+02 -.311E+03   -.102E+03 -.755E+02 0.328E+03   0.111E+02 -.221E+02 -.170E+02
   -.516E+02 0.255E+03 0.321E+03   0.276E+02 -.268E+03 -.343E+03   0.241E+02 0.134E+02 0.226E+02
   -.858E+02 -.105E+03 0.259E+03   0.995E+02 0.817E+02 -.274E+03   -.138E+02 0.239E+02 0.146E+02
   0.112E+03 0.131E+03 -.284E+03   -.125E+03 -.108E+03 0.299E+03   0.138E+02 -.225E+02 -.148E+02
   -.808E+02 0.148E+03 0.358E+03   0.605E+02 -.156E+03 -.383E+03   0.204E+02 0.784E+01 0.256E+02
   0.123E+03 0.536E+02 -.273E+03   -.142E+03 -.395E+02 0.293E+03   0.188E+02 -.140E+02 -.199E+02
   -.135E+03 -.115E+03 0.218E+03   0.155E+03 0.998E+02 -.227E+03   -.202E+02 0.148E+02 0.897E+01
   -.287E+03 -.182E+03 0.238E+03   0.315E+03 0.171E+03 -.240E+03   -.272E+02 0.111E+02 0.216E+01
   0.271E+02 -.265E+03 -.414E+03   -.357E+01 0.277E+03 0.434E+03   -.236E+02 -.117E+02 -.204E+02
   -.560E+02 0.265E+03 0.348E+03   0.333E+02 -.278E+03 -.368E+03   0.229E+02 0.131E+02 0.207E+02
   0.235E+03 -.101E+03 0.350E+03   -.248E+03 0.991E+02 -.369E+03   0.132E+02 0.217E+01 0.193E+02
   -.186E+03 0.851E+02 -.375E+03   0.197E+03 -.843E+02 0.397E+03   -.106E+02 -.746E+00 -.225E+02
   0.137E+03 0.339E+02 0.228E+03   -.123E+03 -.313E+02 -.225E+03   -.140E+02 -.262E+01 -.323E+01
   0.225E+03 -.516E+02 0.277E+03   -.225E+03 0.746E+02 -.296E+03   0.358E+00 -.231E+02 0.192E+02
   -.178E+03 -.465E+01 -.278E+03   0.172E+03 -.149E+02 0.300E+03   0.609E+01 0.196E+02 -.216E+02
   -.194E+03 0.797E+02 -.461E+03   0.204E+03 -.756E+02 0.486E+03   -.947E+01 -.409E+01 -.253E+02
   0.133E+03 -.234E+03 -.781E+02   -.136E+03 0.247E+03 0.578E+02   0.336E+01 -.135E+02 0.204E+02
   0.134E+03 -.310E+03 -.211E+03   -.138E+03 0.329E+03 0.202E+03   0.389E+01 -.193E+02 0.817E+01
   0.129E+03 0.287E+03 -.702E+02   -.129E+03 -.305E+03 0.443E+02   -.249E+00 0.182E+02 0.260E+02
   -.435E+03 0.464E+02 0.772E+02   0.455E+03 -.519E+02 -.851E+02   -.201E+02 0.558E+01 0.796E+01
   0.181E+03 0.337E+03 -.253E+02   -.187E+03 -.360E+03 0.103E+01   0.608E+01 0.229E+02 0.243E+02
   0.449E+02 0.124E+03 0.253E+01   -.428E+02 -.136E+03 -.276E+02   -.214E+01 0.114E+02 0.251E+02
   -.391E+03 0.872E+02 -.732E+02   0.417E+03 -.957E+02 0.553E+02   -.267E+02 0.856E+01 0.180E+02
   -.486E+03 0.170E+03 0.595E+02   0.506E+03 -.182E+03 -.649E+02   -.203E+02 0.120E+02 0.547E+01
   0.353E+03 -.390E+03 -.196E+03   -.377E+03 0.404E+03 0.167E+03   0.242E+02 -.137E+02 0.291E+02
   0.451E+03 -.356E+02 -.114E+03   -.471E+03 0.378E+02 0.121E+03   0.200E+02 -.222E+01 -.668E+01
   -.970E+02 0.280E+03 0.190E+03   0.993E+02 -.292E+03 -.182E+03   -.233E+01 0.124E+02 -.769E+01
   0.459E+03 -.200E+02 -.135E+03   -.476E+03 0.277E+02 0.144E+03   0.167E+02 -.778E+01 -.950E+01
   0.336E+03 -.398E+02 0.798E+02   -.356E+03 0.401E+02 -.607E+02   0.200E+02 -.399E+00 -.192E+02
   -.138E+03 0.227E+03 0.115E+03   0.139E+03 -.241E+03 -.949E+02   -.130E+01 0.135E+02 -.205E+02
   -.136E+03 0.304E+03 0.200E+03   0.142E+03 -.319E+03 -.193E+03   -.594E+01 0.153E+02 -.743E+01
   -.166E+03 -.322E+03 0.555E+01   0.171E+03 0.346E+03 0.190E+02   -.456E+01 -.237E+02 -.245E+02
   -.789E+02 -.270E+03 0.449E+02   0.795E+02 0.295E+03 -.231E+02   -.612E+00 -.253E+02 -.220E+02
   -.252E+03 -.309E+03 -.593E+02   0.240E+03 0.322E+03 0.805E+02   0.117E+02 -.139E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   0.192E+02 0.284E+01 0.331E+02   -.111E-11 0.182E-11 -.172E-11   -.191E+02 -.338E+01 -.330E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07227      6.40323      3.66414         0.026097     -0.067883     -0.005679
      1.42832      5.22427     11.28288        -0.005821      0.010344     -0.001497
      8.39142      1.27175      6.34641         0.009235     -0.002707      0.007139
     -1.61245     10.64552      8.13571        -0.001919      0.005134     -0.001444
      3.75277      6.65623      1.72258         0.029705     -0.006303      0.029133
     -3.13248      7.95045      8.01584         0.007125     -0.011815     -0.007073
      3.80394      4.08419      3.33233        -0.022333     -0.022233     -0.052835
      2.99503      7.83914     11.33650        -0.003881      0.003963     -0.010055
      9.92595      3.87812      6.40393         0.006524      0.004087      0.001397
     -3.80148     11.82529     13.06814        -0.016297      0.004043      0.000525
     -1.64356      2.73951     12.98187        -0.001730      0.010268      0.013734
      5.30941      9.22180     12.94229        -0.003996      0.002561      0.025920
      8.48194      9.14920      1.56419        -0.024507      0.013257      0.004803
      1.56044      2.75756      1.47176        -0.005316      0.017282     -0.030396
      3.81470     11.82971      1.58157         0.039049     -0.004358      0.020447
     -1.59441      5.27075      8.15078         0.002221      0.005077      0.004464
      3.06766      7.83797      8.22129         0.011746     -0.003011      0.001251
     10.10729      3.84976      3.35774         0.017538      0.009557     -0.012605
      5.32253      1.37229      3.28816        -0.003433      0.015729     -0.004278
      1.46139     10.58604     11.22578         0.002545     -0.001374      0.004624
     -3.21232      8.00243     11.14834        -0.024876     -0.005043     -0.011239
      8.35561      6.63916      6.21701        -0.000957     -0.013305     -0.002366
      3.79942      4.15411      6.48818        -0.012691     -0.004100     -0.013909
     -1.48086      2.63522      1.63295        -0.045595      0.044672     -0.014701
     -1.60420     10.72436     11.24756        -0.040135      0.016148      0.026201
     -1.58884      5.29291     11.33548         0.013020     -0.035424     -0.020562
      5.32431      1.33386      6.40060         0.002423      0.007533      0.018355
      5.43603      9.16818      1.61300        -0.026416      0.004105     -0.017717
      5.30506      6.81162      6.53008         0.000414      0.008488      0.025931
     -3.71985     11.78714      1.54940        -0.002978      0.035109     -0.033658
      1.46760      5.15593      8.12732        -0.021223      0.011556     -0.016848
      1.44343     10.59136      8.10423         0.025837     -0.074556     -0.075120
      8.39859      1.26715      3.20388        -0.056494      0.001061      0.001525
      8.35437      9.20466     12.89673         0.028035      0.025350     -0.011656
      8.54402      6.56825      3.00436         0.022384     -0.004989      0.005544
     10.56887      0.11808     12.88714         0.015299      0.012134      0.007469
      1.41004      2.75292     12.92158         0.000917      0.003251      0.030622
     11.83800      1.25651      1.82857        -0.002304     -0.020345      0.007710
     -2.06452      9.30747     11.49481         0.001676      0.014623     -0.004937
     -0.09578      5.48275     11.80484        -0.016909      0.009891      0.003781
     -1.88396      6.94435      7.92709        -0.008493      0.022649      0.011924
      1.93206      6.56416      7.78771         0.004716     -0.015122     -0.023268
      6.82368      1.50396      6.77069        -0.025978     -0.006854      0.002863
      4.81987     10.89592     12.73302        -0.002998      0.007980     -0.028762
      6.83546      9.35934      2.17323         0.073629     -0.006055      0.023087
     -4.96941     10.59348     12.72315        -0.023859     -0.028273     -0.000643
      8.83640      2.68448      2.89733         0.016376      0.040033     -0.006745
      4.86510      5.41561      7.03361        -0.013632     -0.012863      0.009331
      5.01155      3.04085      3.19351         0.021714     -0.022934     -0.000186
      1.81835      8.94027     11.40206        -0.009292      0.020086      0.002566
     -0.05171     10.38272      7.70693         0.003811     -0.001185     -0.006791
      8.74953      4.96993      6.31785         0.013220     -0.040930     -0.022776
     -0.00055      2.38087     12.48122         0.001385     -0.009059     -0.016822
      2.07876      1.08603      1.42131         0.012831      0.001619     -0.005182
      7.28536      6.16212      2.23491        -0.003537     -0.043037      0.000477
     11.43137      3.69075      2.25817         0.024330     -0.008810     -0.009156
     -2.50255     11.74841     11.91468         0.048473     -0.031893     -0.045314
     -2.18150      4.18142     12.18626        -0.002240      0.010613      0.001449
     11.07439      4.22169      7.43759        -0.028758      0.000854     -0.018071
      4.47701      7.88668      7.23327         0.027670     -0.018018     -0.021325
      4.76704      0.22867      7.32685        -0.006637     -0.001278     -0.011159
      4.18612      8.11691     12.35336         0.000139      0.004810      0.007519
      4.82855      7.87252      2.25201        -0.024315     -0.078500      0.016971
      4.26041      0.33156      2.42308         0.010787      0.006275      0.012606
     -4.26376      7.66698      6.92462         0.003594     -0.018785     -0.007809
      1.96204      3.83244     11.94945        -0.006713      0.011197     -0.027838
      2.57949      3.77750      2.36071         0.061296      0.024417      0.025774
      2.49007     11.64607     12.11537        -0.024606      0.001636     -0.003130
      9.20317      7.81775      2.42015        -0.016840     -0.023790      0.007442
      1.98913     11.66134      7.12318        -0.003376     -0.011706      0.019947
      2.42065      4.11087      7.57168        -0.012423     -0.012168      0.012205
     -4.51543      8.16295     12.29082        -0.016519      0.006004      0.004056
      9.28597      0.23085      2.54010         0.011358     -0.006082     -0.007314
     -0.04844      2.77651      2.11409         0.081035      0.017331      0.014418
     -0.18130     10.94150     11.70200         0.003845     -0.002611      0.014149
     -2.31457      6.58057     11.62649        -0.028605      0.040695     -0.000577
      0.06294      4.90608      7.64436         0.030307      0.004812     -0.005381
      2.18280      9.32063      7.84389        -0.059516      0.096271      0.016807
      4.60639      2.60185      6.72729         0.012761     -0.016668      0.014506
      6.93994      9.04928     12.35845        -0.023939     -0.001137     -0.007599
      4.52362     10.30629      2.01724        -0.024301      0.052466      0.027513
      2.34318      1.57828     12.77112        -0.020059      0.019800      0.003157
      9.58778      5.48120      3.08361         0.001107      0.034243      0.017478
      6.77528      7.00409      6.87589         0.003347     -0.019683      0.005044
      6.96270      1.02458      2.79237         0.064175      0.017543      0.006668
     -2.52897      9.46995      7.67228        -0.026873     -0.029798     -0.007960
      2.34246      6.39663     11.79247         0.013920      0.020388      0.017380
      4.43378      5.55023      2.75152         0.025006      0.003942      0.027309
     11.09098      1.49181     12.48781        -0.017863     -0.016666     -0.002104
     -4.37386     10.50340      2.03391        -0.031184     -0.022835      0.011968
      9.23607      2.45197      6.92591         0.008172      0.001706      0.003519
     -1.56297      2.92574      0.13929         0.024128     -0.003185     -0.005829
     -1.66689     11.02515      9.71073         0.009393     -0.000947     -0.011489
     -1.55941      4.90915      9.88475         0.001256      0.004288      0.038047
      3.52513      7.69241      9.83857        -0.011944      0.002124      0.015175
      5.20765      0.85581      4.97690        -0.000445      0.001698      0.008931
      5.47731      8.94063      0.12781        -0.008183      0.030134     -0.017859
     -3.11993     11.58751      0.14989        -0.005583      0.005745      0.021618
     10.53093      3.52761      4.95848         0.016973     -0.013022      0.012835
      5.01657      6.96118      5.04101         0.019663     -0.030055     -0.017243
     -3.69834      8.03325      9.52336        -0.022915      0.001691     -0.001561
      1.48033      4.97843      9.68728        -0.009514      0.021710     -0.014028
      3.36714      4.31047      4.84518        -0.016918     -0.015771      0.083681
     10.13843      0.10873     14.36353         0.013829     -0.008993     -0.014558
      8.38288      8.92594     14.40059        -0.003377      0.002259      0.018070
      8.49358      1.00374      4.75101         0.003417      0.007514     -0.022291
      1.53451     11.10585      9.51794        -0.011078      0.023839      0.073782
      1.42492      3.32889     14.32665        -0.015380     -0.002189     -0.088225
      7.97008      6.89639      4.43505        -0.021750     -0.005252     -0.023275
 -----------------------------------------------------------------------------------
    total drift:                                0.036426     -0.543074      0.127021


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.00703775 eV

  energy  without entropy=    -1007.00703775  energy(sigma->0) =    -1007.00703775
 
 d Force = 0.4195524E-02[ 0.127E-02, 0.712E-02]  d Energy = 0.2968611E-02 0.123E-02
 d Force =-0.3887778E+01[-0.391E+01,-0.386E+01]  d Ewald  =-0.3602570E+01-0.285E+00


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


    POTLOK:  cpu time      2.3462: real time      2.3528


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


 stress matrix after NEB project (eV)
      0.60194      0.06695      0.15437
      0.06403      0.42179     -0.15752
      0.15702     -0.15726      0.37136
  FORCES: max atom, RMS     0.114423    0.039873
  FORCE total and by dimension    0.416285    0.096271
  Stress total and by dimension    0.885862    0.601937


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


    WAVPRE:  cpu time      0.0208: real time      0.0210
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0022: real time      0.0023

 real space projection operators:
  total allocation   :      45397.12 KBytes
  max/ min on nodes  :       1646.31        979.87

    ORTHCH:  cpu time      0.1863: real time      0.1869
    POTLOK:  cpu time      2.3410: real time      2.3473
    EDDIAG:  cpu time      0.5175: real time      0.5190
     LOOP+:  cpu time     96.9251: real time     97.2044


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




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


    TRIAL :  cpu time      3.1601: real time      3.1692
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1677: real time      3.1768

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.3557449E-04  (-0.2440740E-02)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1945377 magnetization       0.6360784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.20833182
  Ewald energy   TEWEN  =     -3165.79962350
  -Hartree energ DENC   =    -66291.69913338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.45993432
  PAW double counting   =     84508.30298591   -91946.12160331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.63481180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00707833 eV

  energy without entropy =    -1007.00707833  energy(sigma->0) =    -1007.00707833


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




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


    TRIAL :  cpu time      3.3279: real time      3.3372
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3295: real time      3.3388

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.1360389E-03  (-0.1360387E-03)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1945377 magnetization       0.6360784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.20833182
  Ewald energy   TEWEN  =     -3165.79962350
  -Hartree energ DENC   =    -66291.69913338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.45993432
  PAW double counting   =     84508.30298591   -91946.12160331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.63494783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00721437 eV

  energy without entropy =    -1007.00721437  energy(sigma->0) =    -1007.00721437


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




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


    TRIAL :  cpu time      2.4375: real time      2.4445
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4388: real time      2.4459

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1033788E-04  (-0.1033929E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1945377 magnetization       0.6360784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.20833182
  Ewald energy   TEWEN  =     -3165.79962350
  -Hartree energ DENC   =    -66291.69913338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.45993432
  PAW double counting   =     84508.30298591   -91946.12160331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.63495817
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00722471 eV

  energy without entropy =    -1007.00722471  energy(sigma->0) =    -1007.00722471


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




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


    TRIAL :  cpu time      2.1979: real time      2.2042
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1989: real time      2.2056

 eigenvalue-minimisations  :  1970
 total energy-change (2. order) :-0.1368069E-05  (-0.1367705E-05)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1945377 magnetization       0.6360784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.20833182
  Ewald energy   TEWEN  =     -3165.79962350
  -Hartree energ DENC   =    -66291.69913338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.45993432
  PAW double counting   =     84508.30298591   -91946.12160331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.63495954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00722608 eV

  energy without entropy =    -1007.00722608  energy(sigma->0) =    -1007.00722608


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




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


    TRIAL :  cpu time      1.8774: real time      1.8826
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1520: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      2.0307: real time      2.0365

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.3374735E-06  (-0.3376605E-06)
 number of electron     771.0000011 magnetization       1.0000001
 augmentation part      164.1586989 magnetization       0.6359528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.20833182
  Ewald energy   TEWEN  =     -3165.79962350
  -Hartree energ DENC   =    -66291.69913338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.45993432
  PAW double counting   =     84508.30298591   -91946.12160331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21862.63495988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00722642 eV

  energy without entropy =    -1007.00722642  energy(sigma->0) =    -1007.00722642


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




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


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      1.7707: real time      1.7757
    TRIAL :  cpu time      1.9065: real time      1.9123
    CORREC:  cpu time      3.2861: real time      3.2952
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.5767: real time      7.5981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1409485E-03  (-0.2643405E-04)
 number of electron     771.0000011 magnetization       1.0000001
 augmentation part      164.1627747 magnetization       0.6359953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.20833182
  Ewald energy   TEWEN  =     -3165.79962350
  -Hartree energ DENC   =    -66288.68162877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.26453356
  PAW double counting   =     84519.31180012   -91956.36433289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.22300741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00708547 eV

  energy without entropy =    -1007.00708547  energy(sigma->0) =    -1007.00708547


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




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


    POTLOK:  cpu time      0.4611: real time      0.4626
    SETDIJ:  cpu time      1.8525: real time      1.8575
    TRIAL :  cpu time      1.9778: real time      1.9837
    CORREC:  cpu time      3.2633: real time      3.2726
    CHARGE:  cpu time      0.1805: real time      0.1809
    --------------------------------------------
      LOOP:  cpu time      7.7364: real time      7.7586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3377706E-04  (-0.7790087E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1773266 magnetization       0.6359947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.20833182
  Ewald energy   TEWEN  =     -3165.79962350
  -Hartree energ DENC   =    -66289.26236620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.29800926
  PAW double counting   =     84518.53247102   -91955.76851416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.49226909
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00711924 eV

  energy without entropy =    -1007.00711924  energy(sigma->0) =    -1007.00711924


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




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


    POTLOK:  cpu time      0.4810: real time      0.4824
    SETDIJ:  cpu time      1.8746: real time      1.8798
    TRIAL :  cpu time      1.9274: real time      1.9332
    CORREC:  cpu time      3.2810: real time      3.2905
    CHARGE:  cpu time      0.1527: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.7176: real time      7.7401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9052202E-04  (-0.3002470E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1750104 magnetization       0.6359667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.20833182
  Ewald energy   TEWEN  =     -3165.79962350
  -Hartree energ DENC   =    -66291.20517219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.43358009
  PAW double counting   =     84513.01812209   -91950.49226755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.44702213
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00720977 eV

  energy without entropy =    -1007.00720977  energy(sigma->0) =    -1007.00720977


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




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


    POTLOK:  cpu time      0.4666: real time      0.4677
    SETDIJ:  cpu time      1.9010: real time      1.9062
    TRIAL :  cpu time      1.8865: real time      1.8922
    CORREC:  cpu time      3.2758: real time      3.2852
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6829: real time      7.7049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1557874E-04  (-0.3011912E-05)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1740061 magnetization       0.6359721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.20833182
  Ewald energy   TEWEN  =     -3165.79962350
  -Hartree energ DENC   =    -66290.95135811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.42217680
  PAW double counting   =     84512.96320575   -91950.26912355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.85767615
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00722534 eV

  energy without entropy =    -1007.00722534  energy(sigma->0) =    -1007.00722534


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      1.8918: real time      1.8971
    TRIAL :  cpu time      2.0006: real time      2.0066
    CORREC:  cpu time      3.3175: real time      3.3268
    EDDIAG:  cpu time      0.5178: real time      0.5195
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      8.3466: real time      8.3705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7401599E-05  (-0.1799522E-05)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1734950 magnetization       0.6359773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.20833182
  Ewald energy   TEWEN  =     -3165.79962350
  -Hartree energ DENC   =    -66290.90190518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.41890228
  PAW double counting   =     84513.08869065   -91950.35119874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.94725689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00721794 eV

  energy without entropy =    -1007.00721794  energy(sigma->0) =    -1007.00721794


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


  average scaling for gradient   0.7022


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0510       2 -53.7769       3 -54.1676       4 -54.1592       5 -53.1846
       6 -51.7905       7 -52.3180       8 -51.8261       9 -51.6376      10-106.0042
      11-105.8624      12-105.3425      13-105.9361      14-105.5434      15-106.0838
      16-104.6897      17-105.2790      18-105.2502      19-105.7717      20-105.6162
      21-105.4320      22-104.8507      23-105.5036      24 -84.8610      25 -85.4825
      26 -85.1513      27 -86.0062      28 -85.4683      29 -84.1961      30 -85.0674
      31 -85.1391      32 -85.9847      33 -85.5809      34 -84.9012      35 -84.7503
      36 -84.9918      37 -85.4628      38-125.3013      39-125.4985      40-126.1736
      41-123.4945      42-125.2493      43-126.7907      44-125.1730      45-125.6150
      46-125.2771      47-125.5253      48-124.7319      49-124.2622      50-123.9210
      51-126.7869      52-123.5429      53-125.6018      54-125.3322      55-124.6311
      56-125.0178      57-125.5974      58-125.3297      59-123.4245      60-124.6391
      61-126.6885      62-123.7825      63-126.3552      64-125.3999      65-123.5142
      66-126.2717      67-124.1963      68-125.2345      69-125.1692      70-126.6880
      71-125.1956      72-125.0674      73-125.6846      74-125.0873      75-125.4919
      76-125.2917      77-124.9878      78-125.7789      79-125.8660      80-125.0453
      81-125.6878      82-125.6827      83-125.1957      84-124.5223      85-125.5770
      86-125.1066      87-124.9440      88-125.9385      89-125.2436      90-125.3008
      91-125.0173      92-125.2703      93-126.5585      94-125.0886      95-123.6789
      96-125.9166      97-125.5344      98-125.3469      99-123.5503     100-124.3732
     101-123.6857     102-126.2438     103-124.0316     104-125.3723     105-125.2793
     106-126.6242     107-125.8766     108-125.5011     109-125.5358
 
 
 
 E-fermi :  -1.5391     XC(G=0):  -6.4959     alpha+bet : -5.9299

 Fermi energy:        -1.5391093243

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1154      1.00000
      2    -140.1056      1.00000
      3    -139.7250      1.00000
      4    -139.1139      1.00000
      5    -138.2525      1.00000
      6    -137.7582      1.00000
      7    -137.7297      1.00000
      8    -137.5708      1.00000
      9    -118.1153      1.00000
     10    -106.9084      1.00000
     11    -106.8281      1.00000
     12    -106.7605      1.00000
     13    -106.6856      1.00000
     14    -106.5935      1.00000
     15    -106.4421      1.00000
     16    -106.3663      1.00000
     17    -106.3295      1.00000
     18    -106.2560      1.00000
     19    -106.1624      1.00000
     20    -106.1044      1.00000
     21    -106.0731      1.00000
     22    -105.6763      1.00000
     23    -105.5135      1.00000
     24     -94.3666      1.00000
     25     -94.3541      1.00000
     26     -94.3485      1.00000
     27     -94.3399      1.00000
     28     -94.2832      1.00000
     29     -94.2758      1.00000
     30     -93.9624      1.00000
     31     -93.9570      1.00000
     32     -93.9047      1.00000
     33     -93.4181      1.00000
     34     -93.3243      1.00000
     35     -93.2208      1.00000
     36     -92.5129      1.00000
     37     -92.4518      1.00000
     38     -92.4330      1.00000
     39     -92.0033      1.00000
     40     -91.9887      1.00000
     41     -91.9625      1.00000
     42     -91.9516      1.00000
     43     -91.9285      1.00000
     44     -91.9174      1.00000
     45     -91.8273      1.00000
     46     -91.7669      1.00000
     47     -91.7600      1.00000
     48     -74.6188      1.00000
     49     -74.1076      1.00000
     50     -73.1284      1.00000
     51     -66.6484      1.00000
     52     -66.6372      1.00000
     53     -66.6259      1.00000
     54     -66.5691      1.00000
     55     -66.5555      1.00000
     56     -66.5466      1.00000
     57     -66.5020      1.00000
     58     -66.4945      1.00000
     59     -66.4726      1.00000
     60     -66.4290      1.00000
     61     -66.4172      1.00000
     62     -66.3978      1.00000
     63     -66.3481      1.00000
     64     -66.3251      1.00000
     65     -66.2950      1.00000
     66     -66.1997      1.00000
     67     -66.1706      1.00000
     68     -66.1389      1.00000
     69     -66.1209      1.00000
     70     -66.0981      1.00000
     71     -66.0886      1.00000
     72     -66.0667      1.00000
     73     -66.0568      1.00000
     74     -66.0270      1.00000
     75     -66.0145      1.00000
     76     -65.9930      1.00000
     77     -65.9461      1.00000
     78     -65.9302      1.00000
     79     -65.8950      1.00000
     80     -65.8647      1.00000
     81     -65.8505      1.00000
     82     -65.8316      1.00000
     83     -65.8262      1.00000
     84     -65.8133      1.00000
     85     -65.7998      1.00000
     86     -65.7654      1.00000
     87     -65.4537      1.00000
     88     -65.3914      1.00000
     89     -65.3666      1.00000
     90     -65.2825      1.00000
     91     -65.2415      1.00000
     92     -65.1997      1.00000
     93     -25.6022      1.00000
     94     -25.2718      1.00000
     95     -24.9459      1.00000
     96     -24.9179      1.00000
     97     -24.8759      1.00000
     98     -24.8510      1.00000
     99     -24.5887      1.00000
    100     -24.4258      1.00000
    101     -24.3577      1.00000
    102     -24.2702      1.00000
    103     -24.1948      1.00000
    104     -24.1685      1.00000
    105     -24.1389      1.00000
    106     -23.8560      1.00000
    107     -23.5794      1.00000
    108     -23.2691      1.00000
    109     -23.2316      1.00000
    110     -23.0945      1.00000
    111     -23.0068      1.00000
    112     -22.8517      1.00000
    113     -22.8465      1.00000
    114     -22.8023      1.00000
    115     -22.6195      1.00000
    116     -22.5393      1.00000
    117     -22.5223      1.00000
    118     -22.4187      1.00000
    119     -22.4033      1.00000
    120     -22.4020      1.00000
    121     -22.3519      1.00000
    122     -22.2618      1.00000
    123     -22.2466      1.00000
    124     -22.2267      1.00000
    125     -22.2050      1.00000
    126     -22.1798      1.00000
    127     -22.1623      1.00000
    128     -21.9941      1.00000
    129     -21.9863      1.00000
    130     -21.9587      1.00000
    131     -21.9453      1.00000
    132     -21.9294      1.00000
    133     -21.9246      1.00000
    134     -21.9073      1.00000
    135     -21.8752      1.00000
    136     -21.8654      1.00000
    137     -21.8595      1.00000
    138     -21.8160      1.00000
    139     -21.8101      1.00000
    140     -21.7909      1.00000
    141     -21.7711      1.00000
    142     -21.7481      1.00000
    143     -21.7221      1.00000
    144     -21.7119      1.00000
    145     -21.6941      1.00000
    146     -21.6711      1.00000
    147     -21.6552      1.00000
    148     -21.6269      1.00000
    149     -21.3138      1.00000
    150     -21.2385      1.00000
    151     -21.1730      1.00000
    152     -21.0675      1.00000
    153     -20.9447      1.00000
    154     -20.6804      1.00000
    155     -20.5148      1.00000
    156     -20.4009      1.00000
    157     -20.3769      1.00000
    158     -20.2405      1.00000
    159     -20.0096      1.00000
    160     -19.8994      1.00000
    161     -19.7793      1.00000
    162     -19.7416      1.00000
    163     -19.6646      1.00000
    164     -19.5281      1.00000
    165     -14.0225      1.00000
    166     -13.2286      1.00000
    167     -13.1597      1.00000
    168     -12.9329      1.00000
    169     -12.6449      1.00000
    170     -12.4375      1.00000
    171     -12.1281      1.00000
    172     -12.0458      1.00000
    173     -11.8260      1.00000
    174     -11.8014      1.00000
    175     -11.7372      1.00000
    176     -11.4975      1.00000
    177     -11.4155      1.00000
    178     -11.1028      1.00000
    179     -10.8802      1.00000
    180     -10.7256      1.00000
    181     -10.6739      1.00000
    182     -10.6318      1.00000
    183     -10.5171      1.00000
    184     -10.3655      1.00000
    185     -10.2103      1.00000
    186     -10.1638      1.00000
    187     -10.0482      1.00000
    188     -10.0348      1.00000
    189     -10.0040      1.00000
    190      -9.8729      1.00000
    191      -9.8108      1.00000
    192      -9.7747      1.00000
    193      -9.6400      1.00000
    194      -9.5784      1.00000
    195      -9.5006      1.00000
    196      -9.3646      1.00000
    197      -9.3502      1.00000
    198      -9.2845      1.00000
    199      -9.2020      1.00000
    200      -9.1886      1.00000
    201      -9.1232      1.00000
    202      -9.0782      1.00000
    203      -9.0102      1.00000
    204      -9.0056      1.00000
    205      -8.9544      1.00000
    206      -8.9288      1.00000
    207      -8.8697      1.00000
    208      -8.8516      1.00000
    209      -8.8275      1.00000
    210      -8.8209      1.00000
    211      -8.7418      1.00000
    212      -8.7150      1.00000
    213      -8.6332      1.00000
    214      -8.5244      1.00000
    215      -8.5218      1.00000
    216      -8.4528      1.00000
    217      -8.4049      1.00000
    218      -8.3261      1.00000
    219      -8.3198      1.00000
    220      -8.2450      1.00000
    221      -8.1973      1.00000
    222      -8.1303      1.00000
    223      -8.0359      1.00000
    224      -7.9654      1.00000
    225      -7.8040      1.00000
    226      -7.6508      1.00000
    227      -7.5398      1.00000
    228      -7.5151      1.00000
    229      -7.4007      1.00000
    230      -7.3232      1.00000
    231      -7.3010      1.00000
    232      -7.2354      1.00000
    233      -7.1201      1.00000
    234      -7.1060      1.00000
    235      -7.0408      1.00000
    236      -6.9406      1.00000
    237      -6.9115      1.00000
    238      -6.8405      1.00000
    239      -6.8279      1.00000
    240      -6.7706      1.00000
    241      -6.6862      1.00000
    242      -6.6285      1.00000
    243      -6.5869      1.00000
    244      -6.5586      1.00000
    245      -6.5474      1.00000
    246      -6.5338      1.00000
    247      -6.5107      1.00000
    248      -6.4723      1.00000
    249      -6.4564      1.00000
    250      -6.4472      1.00000
    251      -6.4212      1.00000
    252      -6.4024      1.00000
    253      -6.3762      1.00000
    254      -6.3588      1.00000
    255      -6.3351      1.00000
    256      -6.3281      1.00000
    257      -6.2860      1.00000
    258      -6.2637      1.00000
    259      -6.2338      1.00000
    260      -6.1958      1.00000
    261      -6.1819      1.00000
    262      -6.1104      1.00000
    263      -6.0816      1.00000
    264      -6.0670      1.00000
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    266      -5.9726      1.00000
    267      -5.9399      1.00000
    268      -5.9170      1.00000
    269      -5.8379      1.00000
    270      -5.8290      1.00000
    271      -5.8162      1.00000
    272      -5.7952      1.00000
    273      -5.7801      1.00000
    274      -5.7554      1.00000
    275      -5.7178      1.00000
    276      -5.6963      1.00000
    277      -5.6691      1.00000
    278      -5.5986      1.00000
    279      -5.4912      1.00000
    280      -5.4633      1.00000
    281      -5.4266      1.00000
    282      -5.4202      1.00000
    283      -5.4074      1.00000
    284      -5.3508      1.00000
    285      -5.3262      1.00000
    286      -5.3075      1.00000
    287      -5.2670      1.00000
    288      -5.2418      1.00000
    289      -5.2150      1.00000
    290      -5.2052      1.00000
    291      -5.1774      1.00000
    292      -5.1502      1.00000
    293      -5.1156      1.00000
    294      -5.0947      1.00000
    295      -5.0718      1.00000
    296      -5.0615      1.00000
    297      -5.0446      1.00000
    298      -5.0306      1.00000
    299      -5.0293      1.00000
    300      -5.0183      1.00000
    301      -5.0074      1.00000
    302      -4.9787      1.00000
    303      -4.9637      1.00000
    304      -4.9142      1.00000
    305      -4.8932      1.00000
    306      -4.8770      1.00000
    307      -4.8426      1.00000
    308      -4.7919      1.00000
    309      -4.7504      1.00000
    310      -4.7434      1.00000
    311      -4.6743      1.00000
    312      -4.6613      1.00000
    313      -4.6266      1.00000
    314      -4.6037      1.00000
    315      -4.5557      1.00000
    316      -4.5173      1.00000
    317      -4.5043      1.00000
    318      -4.4911      1.00000
    319      -4.4540      1.00000
    320      -4.4441      1.00000
    321      -4.4145      1.00000
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    336      -4.0431      1.00000
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    339      -3.9825      1.00000
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    387       1.8769      0.00000
    388       3.2947      0.00000
    389       3.8133      0.00000
    390       4.1140      0.00000
    391       4.1722      0.00000
    392       4.5903      0.00000
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    394       4.8719      0.00000
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    397       5.0144      0.00000
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    443       7.2683      0.00000
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    447       7.3515      0.00000
    448       7.3893      0.00000
    449       7.4294      0.00000
    450       7.4484      0.00000
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    452       7.5458      0.00000
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    454       7.5887      0.00000
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    456       7.6474      0.00000
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    471       8.0182      0.00000
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    478       8.2024      0.00000
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    480       8.2724      0.00000
    481       8.2832      0.00000
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    520       9.4908      0.00000
 Fermi energy:        -1.5391093243

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1154      1.00000
      2    -140.1056      1.00000
      3    -139.7250      1.00000
      4    -139.1131      1.00000
      5    -138.2525      1.00000
      6    -137.7581      1.00000
      7    -137.7297      1.00000
      8    -137.5708      1.00000
      9    -116.8492      1.00000
     10    -106.9084      1.00000
     11    -106.8281      1.00000
     12    -106.7605      1.00000
     13    -106.6856      1.00000
     14    -106.5935      1.00000
     15    -106.4421      1.00000
     16    -106.3662      1.00000
     17    -106.3295      1.00000
     18    -106.2560      1.00000
     19    -106.1624      1.00000
     20    -106.1044      1.00000
     21    -106.0731      1.00000
     22    -105.6761      1.00000
     23    -105.5135      1.00000
     24     -94.3666      1.00000
     25     -94.3541      1.00000
     26     -94.3485      1.00000
     27     -94.3399      1.00000
     28     -94.2832      1.00000
     29     -94.2758      1.00000
     30     -93.9624      1.00000
     31     -93.9570      1.00000
     32     -93.9047      1.00000
     33     -93.4177      1.00000
     34     -93.3236      1.00000
     35     -93.2188      1.00000
     36     -92.5130      1.00000
     37     -92.4518      1.00000
     38     -92.4330      1.00000
     39     -92.0033      1.00000
     40     -91.9886      1.00000
     41     -91.9625      1.00000
     42     -91.9516      1.00000
     43     -91.9285      1.00000
     44     -91.9173      1.00000
     45     -91.8273      1.00000
     46     -91.7669      1.00000
     47     -91.7600      1.00000
     48     -72.7935      1.00000
     49     -72.7348      1.00000
     50     -72.6932      1.00000
     51     -66.6484      1.00000
     52     -66.6372      1.00000
     53     -66.6259      1.00000
     54     -66.5691      1.00000
     55     -66.5555      1.00000
     56     -66.5466      1.00000
     57     -66.5020      1.00000
     58     -66.4945      1.00000
     59     -66.4725      1.00000
     60     -66.4290      1.00000
     61     -66.4172      1.00000
     62     -66.3978      1.00000
     63     -66.3481      1.00000
     64     -66.3251      1.00000
     65     -66.2950      1.00000
     66     -66.1997      1.00000
     67     -66.1706      1.00000
     68     -66.1389      1.00000
     69     -66.1209      1.00000
     70     -66.0981      1.00000
     71     -66.0886      1.00000
     72     -66.0666      1.00000
     73     -66.0568      1.00000
     74     -66.0270      1.00000
     75     -66.0145      1.00000
     76     -65.9930      1.00000
     77     -65.9461      1.00000
     78     -65.9302      1.00000
     79     -65.8950      1.00000
     80     -65.8647      1.00000
     81     -65.8505      1.00000
     82     -65.8315      1.00000
     83     -65.8262      1.00000
     84     -65.8133      1.00000
     85     -65.7998      1.00000
     86     -65.7654      1.00000
     87     -65.4530      1.00000
     88     -65.3913      1.00000
     89     -65.3665      1.00000
     90     -65.2825      1.00000
     91     -65.2415      1.00000
     92     -65.1997      1.00000
     93     -25.6022      1.00000
     94     -25.2718      1.00000
     95     -24.9458      1.00000
     96     -24.9178      1.00000
     97     -24.8721      1.00000
     98     -24.8503      1.00000
     99     -24.5887      1.00000
    100     -24.4257      1.00000
    101     -24.3574      1.00000
    102     -24.2701      1.00000
    103     -24.1927      1.00000
    104     -24.1475      1.00000
    105     -24.1033      1.00000
    106     -23.8560      1.00000
    107     -23.5527      1.00000
    108     -23.2689      1.00000
    109     -23.2315      1.00000
    110     -23.0943      1.00000
    111     -22.9687      1.00000
    112     -22.8515      1.00000
    113     -22.8462      1.00000
    114     -22.8023      1.00000
    115     -22.6194      1.00000
    116     -22.5392      1.00000
    117     -22.5223      1.00000
    118     -22.4052      1.00000
    119     -22.4029      1.00000
    120     -22.3666      1.00000
    121     -22.3444      1.00000
    122     -22.2607      1.00000
    123     -22.2455      1.00000
    124     -22.2256      1.00000
    125     -22.2027      1.00000
    126     -22.1797      1.00000
    127     -22.1620      1.00000
    128     -21.9863      1.00000
    129     -21.9716      1.00000
    130     -21.9577      1.00000
    131     -21.9371      1.00000
    132     -21.9262      1.00000
    133     -21.9128      1.00000
    134     -21.8761      1.00000
    135     -21.8751      1.00000
    136     -21.8653      1.00000
    137     -21.8561      1.00000
    138     -21.8148      1.00000
    139     -21.8097      1.00000
    140     -21.7817      1.00000
    141     -21.7693      1.00000
    142     -21.7480      1.00000
    143     -21.7209      1.00000
    144     -21.7105      1.00000
    145     -21.6940      1.00000
    146     -21.6709      1.00000
    147     -21.6523      1.00000
    148     -21.6266      1.00000
    149     -21.2439      1.00000
    150     -21.2111      1.00000
    151     -21.1120      1.00000
    152     -21.0482      1.00000
    153     -20.8405      1.00000
    154     -20.6797      1.00000
    155     -20.5135      1.00000
    156     -20.4003      1.00000
    157     -20.3737      1.00000
    158     -20.2404      1.00000
    159     -20.0095      1.00000
    160     -19.8988      1.00000
    161     -19.7779      1.00000
    162     -19.7408      1.00000
    163     -19.6640      1.00000
    164     -19.5272      1.00000
    165     -14.0225      1.00000
    166     -13.2286      1.00000
    167     -13.1596      1.00000
    168     -12.9329      1.00000
    169     -12.6422      1.00000
    170     -12.4355      1.00000
    171     -12.1280      1.00000
    172     -12.0457      1.00000
    173     -11.8242      1.00000
    174     -11.8013      1.00000
    175     -11.7367      1.00000
    176     -11.4968      1.00000
    177     -11.4124      1.00000
    178     -11.0791      1.00000
    179     -10.8693      1.00000
    180     -10.7249      1.00000
    181     -10.6723      1.00000
    182     -10.6177      1.00000
    183     -10.5096      1.00000
    184     -10.3650      1.00000
    185     -10.2101      1.00000
    186     -10.1631      1.00000
    187     -10.0468      1.00000
    188     -10.0305      1.00000
    189     -10.0021      1.00000
    190      -9.8708      1.00000
    191      -9.8094      1.00000
    192      -9.7727      1.00000
    193      -9.6349      1.00000
    194      -9.5754      1.00000
    195      -9.5000      1.00000
    196      -9.3635      1.00000
    197      -9.3459      1.00000
    198      -9.2701      1.00000
    199      -9.1978      1.00000
    200      -9.1787      1.00000
    201      -9.1203      1.00000
    202      -9.0723      1.00000
    203      -9.0093      1.00000
    204      -8.9923      1.00000
    205      -8.9527      1.00000
    206      -8.9211      1.00000
    207      -8.8679      1.00000
    208      -8.8509      1.00000
    209      -8.8257      1.00000
    210      -8.8180      1.00000
    211      -8.7403      1.00000
    212      -8.7090      1.00000
    213      -8.6313      1.00000
    214      -8.5237      1.00000
    215      -8.4945      1.00000
    216      -8.4506      1.00000
    217      -8.4040      1.00000
    218      -8.3175      1.00000
    219      -8.2714      1.00000
    220      -8.2242      1.00000
    221      -8.1467      1.00000
    222      -8.0532      1.00000
    223      -8.0035      1.00000
    224      -7.9158      1.00000
    225      -7.6922      1.00000
    226      -7.5966      1.00000
    227      -7.5153      1.00000
    228      -7.5016      1.00000
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    230      -7.3063      1.00000
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    236      -6.9338      1.00000
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    238      -6.8370      1.00000
    239      -6.7837      1.00000
    240      -6.7451      1.00000
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    242      -6.6181      1.00000
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    245      -6.5368      1.00000
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    256      -6.3045      1.00000
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    260      -6.1898      1.00000
    261      -6.1615      1.00000
    262      -6.0974      1.00000
    263      -6.0785      1.00000
    264      -6.0566      1.00000
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    267      -5.9352      1.00000
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    300      -5.0072      1.00000
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    320      -4.4345      1.00000
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    513       9.2444      0.00000
    514       9.2894      0.00000
    515       9.3260      0.00000
    516       9.3409      0.00000
    517       9.3658      0.00000
    518       9.4024      0.00000
    519       9.4189      0.00000
    520       9.4938      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
-79.633  16.903 -16.811   0.058   0.006  -0.018   0.051   0.006
 16.903   3.728  -6.520  -0.007  -0.002   0.001  -0.006  -0.002
-16.811  -6.520  15.656   0.016  -0.002   0.003   0.009  -0.004
  0.058  -0.007   0.016 -75.535  -0.293  -0.062 -65.825  -0.246
  0.006  -0.002  -0.002  -0.293 -76.336   0.237  -0.246 -66.496
 -0.018   0.001   0.003  -0.062   0.237 -76.261  -0.054   0.195
  0.051  -0.006   0.009 -65.825  -0.246  -0.054 -57.414  -0.206
  0.006  -0.002  -0.004  -0.246 -66.496   0.195  -0.206 -57.977
 -0.016   0.000   0.004  -0.054   0.195 -66.434  -0.047   0.160
  0.025  -0.011   0.004   7.049  -0.167  -0.023   3.727  -0.153
  0.007   0.003  -0.004  -0.167   6.600   0.154  -0.153   3.319
 -0.005   0.003  -0.003  -0.023   0.154   6.644  -0.020   0.143
 -0.067   0.009   0.006  -0.024   0.001   0.038  -0.023   0.001
 -0.313   0.073  -0.068   0.005   0.043   0.001   0.004   0.038
 -0.270   0.062  -0.071  -0.022   0.009   0.015  -0.019   0.008
  0.250  -0.069   0.094   0.001  -0.011   0.013   0.001  -0.011
 -0.388   0.088  -0.072  -0.043   0.004  -0.014  -0.038   0.004
  0.060  -0.002  -0.001   0.008  -0.005  -0.030   0.008  -0.004
  0.315  -0.042  -0.030  -0.007  -0.025  -0.005  -0.006  -0.023
  0.265  -0.040  -0.007   0.019  -0.003  -0.011   0.017  -0.004
 -0.265   0.049   0.034  -0.005   0.004  -0.012  -0.004   0.004
  0.393  -0.049  -0.052   0.029  -0.002   0.016   0.026  -0.002
 -0.050  -0.005  -0.011   0.009   0.006   0.020   0.011   0.006
 -0.295  -0.018  -0.057   0.007   0.009   0.006   0.008   0.004
 -0.242  -0.004  -0.054  -0.015  -0.003   0.004  -0.013  -0.003
  0.254   0.007   0.050   0.006   0.006   0.007   0.006   0.006
 -0.366  -0.027  -0.066  -0.015   0.000  -0.009  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.010  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.005   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.003   0.011   0.029  -0.032   0.009   0.027
  0.001   0.000  -0.002  -0.007  -0.034  -0.014  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.003   0.003   0.154   0.075   0.053   0.123   0.064
  0.002   0.003  -0.001  -0.041  -0.041   0.197  -0.029  -0.035
 -0.005  -0.004   0.002   0.085   0.096  -0.060   0.067   0.075
 -0.003  -0.004   0.000  -0.097   0.024  -0.082  -0.078   0.016
 -0.001   0.001  -0.006  -0.060  -0.258   0.206  -0.051  -0.213
 -0.004  -0.001   0.000  -0.013   0.248   0.004  -0.006   0.205
 -0.009  -0.008  -0.004  -0.035   0.018   0.095  -0.030   0.015
 pseudopotential strength for first ion, spin component:           2
-79.544  16.658 -16.631   0.055   0.009  -0.031   0.048   0.008
 16.658   3.727  -6.584  -0.005  -0.003   0.006  -0.004  -0.003
-16.631  -6.584  15.545   0.014   0.002  -0.006   0.008   0.001
  0.055  -0.005   0.014 -75.182   0.038  -0.017 -65.525   0.038
  0.009  -0.003   0.002   0.038 -75.108  -0.052   0.038 -65.450
 -0.031   0.006  -0.006  -0.017  -0.052 -75.140  -0.012  -0.045
  0.048  -0.004   0.008 -65.525   0.038  -0.012 -57.159   0.036
  0.008  -0.003   0.001   0.038 -65.450  -0.045   0.036 -57.089
 -0.027   0.005  -0.005  -0.012  -0.045 -65.472  -0.008  -0.038
  0.022  -0.013   0.003   7.386  -0.039  -0.033   4.017  -0.045
  0.013   0.004  -0.007  -0.039   7.309  -0.018  -0.045   3.928
 -0.020   0.001  -0.004  -0.033  -0.018   7.260  -0.034  -0.015
 -0.015   0.016  -0.017  -0.031  -0.005   0.035  -0.028  -0.004
  0.056   0.015  -0.013   0.006   0.043  -0.005   0.005   0.038
  0.044  -0.002   0.003  -0.019   0.015   0.014  -0.016   0.013
 -0.068   0.016  -0.021  -0.005  -0.028   0.009  -0.004  -0.024
  0.042   0.026  -0.019  -0.041   0.001  -0.021  -0.037   0.001
  0.034  -0.009  -0.031   0.017   0.003  -0.025   0.016   0.003
  0.009  -0.017  -0.126  -0.010  -0.026   0.003  -0.008  -0.024
 -0.012  -0.009  -0.072   0.014  -0.012  -0.010   0.013  -0.011
  0.036   0.004   0.085   0.003   0.023  -0.008   0.003   0.019
  0.044  -0.024  -0.173   0.026   0.001   0.023   0.024   0.000
 -0.050  -0.016   0.016  -0.002  -0.003   0.015   0.001  -0.003
 -0.064  -0.028   0.065   0.011   0.011  -0.003   0.012   0.006
 -0.015  -0.005   0.042  -0.008   0.009   0.002  -0.006   0.008
 -0.017  -0.003  -0.036  -0.003  -0.015   0.004  -0.003  -0.013
 -0.108  -0.043   0.079  -0.010  -0.004  -0.016  -0.005  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.012   0.033
 -0.002   0.001   0.006   0.020  -0.033   0.071   0.020  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.020  -0.044  -0.075  -0.013  -0.039
  0.000   0.000  -0.002  -0.033  -0.093   0.085  -0.026  -0.068
  0.002   0.001  -0.002   0.034   0.090   0.037   0.030   0.066
  0.006  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.018  -0.151  -0.053  -0.025  -0.135
  0.003  -0.002   0.003  -0.074   0.129  -0.217  -0.070   0.113
 -0.004  -0.002  -0.004   0.074  -0.002   0.108   0.066  -0.004
 -0.004  -0.002  -0.003   0.040   0.163   0.259   0.040   0.148
  0.000  -0.002   0.003   0.108   0.319  -0.297   0.099   0.282
 -0.003  -0.003   0.001  -0.154  -0.265  -0.125  -0.133  -0.243
 -0.009  -0.007  -0.004   0.015  -0.021   0.065   0.019  -0.020
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.896   0.002  -0.032  -0.084   0.011   0.034   0.091  -0.010  -0.000  -0.002   0.000  -0.057  -0.126  -0.030   0.009
  0.005   0.002   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.032  -0.001   2.705   0.473  -0.038  -0.752  -0.503   0.043   0.023   0.013  -0.001  -0.069  -0.051  -0.012   0.029
 -0.000  -0.084   0.000   0.473   3.992  -0.684  -0.503  -2.127   0.737   0.013   0.058  -0.019  -0.006   0.058  -0.001   0.013
 -0.001   0.011   0.000  -0.038  -0.684   3.835   0.043   0.737  -1.957  -0.001  -0.019   0.052   0.011  -0.007   0.012  -0.005
 -0.001   0.034   0.000  -0.752  -0.503   0.043   0.804   0.535  -0.049  -0.021  -0.014   0.001   0.075   0.055   0.013  -0.031
  0.000   0.091   0.000  -0.503  -2.127   0.737   0.535   2.272  -0.793  -0.014  -0.059   0.020   0.007  -0.063   0.001  -0.014
  0.001  -0.010  -0.000   0.043   0.737  -1.957  -0.049  -0.793   2.087   0.001   0.020  -0.053  -0.012   0.008  -0.013   0.005
 -0.000  -0.000  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.002   0.000   0.013   0.058  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.019   0.052   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.000   0.001   0.000
  0.000  -0.057  -0.000  -0.069  -0.006   0.011   0.075   0.007  -0.012  -0.003  -0.001   0.000   1.959   0.017   0.085  -0.182
 -0.001  -0.126   0.001  -0.051   0.058  -0.007   0.055  -0.063   0.008  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.056
 -0.001  -0.030   0.001  -0.012  -0.001   0.012   0.013   0.001  -0.013  -0.000   0.000   0.001   0.085  -0.029   1.932   0.215
  0.001   0.009  -0.002   0.029   0.013  -0.005  -0.031  -0.014   0.005   0.001   0.000   0.000  -0.182   0.056   0.215   1.566
 -0.001  -0.179   0.001  -0.060   0.017   0.041   0.065  -0.019  -0.044  -0.002   0.001   0.001  -0.008  -0.016  -0.002  -0.009
 -0.001  -0.005   0.000   0.028   0.027  -0.007  -0.030  -0.029   0.007   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000   0.000  -0.038   0.023  -0.000   0.042  -0.025   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.037   0.000  -0.012  -0.020   0.010   0.013   0.022  -0.012  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.023
  0.001  -0.072  -0.000   0.020   0.015   0.007  -0.022  -0.016  -0.008   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.027  -0.015  -0.004   0.030   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000   0.000  -0.005   0.003   0.000   0.005  -0.003   0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.003  -0.001  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.004  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001   0.000  -0.043  -0.033  -0.008   0.033   0.033   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.021   0.036  -0.065  -0.018  -0.039   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.002   0.002   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.008  -0.016  -0.009  -0.009   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.008  -0.000   0.023   0.109  -0.065  -0.022  -0.104   0.062   0.001   0.003  -0.002   0.000  -0.002   0.002   0.003
 -0.000  -0.003  -0.000  -0.008  -0.086   0.034   0.015   0.079  -0.033  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.004   0.007  -0.040   0.006  -0.009   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000   0.004  -0.003  -0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.006  -0.002  -0.007   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.045  -0.001  -0.018  -0.012  -0.001   0.019   0.013   0.002  -0.001  -0.000  -0.000   0.068  -0.010  -0.072   0.162
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.018   0.000   0.007   0.003  -0.002  -0.002  -0.001   0.000   0.001   0.001  -0.000  -0.012   0.007   0.018  -0.034
 -0.000  -0.012   0.000   0.003   0.005  -0.001  -0.001   0.009  -0.005   0.001   0.002  -0.001  -0.017   0.000   0.017  -0.040
 -0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.000  -0.005   0.012  -0.000  -0.001   0.002  -0.008  -0.002   0.005  -0.015
  0.000   0.019  -0.000  -0.002  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.013  -0.008  -0.019   0.037
  0.000   0.013  -0.000  -0.001   0.009  -0.005  -0.002  -0.026   0.013  -0.000  -0.000  -0.000   0.018  -0.001  -0.019   0.043
  0.000   0.002  -0.000   0.000  -0.005   0.012   0.001   0.013  -0.024  -0.000  -0.000  -0.000   0.009   0.002  -0.006   0.016
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.068  -0.000  -0.012  -0.017  -0.008   0.013   0.018   0.009  -0.000  -0.001  -0.000   0.075  -0.017  -0.085   0.185
 -0.000  -0.010   0.000   0.007   0.000  -0.002  -0.008  -0.001   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.045
 -0.000  -0.072   0.001   0.018   0.017   0.005  -0.019  -0.019  -0.006   0.001   0.001   0.000  -0.085   0.021   0.097  -0.211
  0.000   0.162  -0.001  -0.034  -0.040  -0.015   0.037   0.043   0.016  -0.001  -0.001  -0.001   0.185  -0.045  -0.211   0.463
  0.000   0.015   0.000   0.005  -0.004  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.010   0.000  -0.010   0.024
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.031
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.005   0.007   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001  -0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.001   0.002
  0.000  -0.000   0.000   0.005   0.001  -0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.004  -0.003  -0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.006  -0.005   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0086: real time      0.0086
    FORNL :  cpu time      0.2772: real time      0.2779
    STRESS:  cpu time      2.9093: real time      2.9176
    FORCOR:  cpu time      0.4874: real time      0.4889
    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   965.20833   965.20833   965.20833
  Ewald   -1043.64170   274.38122 -2396.87897  3042.21310 -1992.44855  2398.99424
  Hartree 21947.59165 23423.48005 20919.81845  2758.04956 -1861.38955  2252.21843
  E(xc)   -4578.45638 -4577.98672 -4577.27537     0.28816    -0.18738     0.50925
  Local  -36250.39813-39079.68944-33889.67822 -5800.63315  3862.18963 -4659.89993
  n-local   447.83045   445.24465   434.40348    -3.51831     8.65421     0.69853
  augment  3756.02530  3768.15153  3760.06141    -0.03405    -3.90900     4.24996
  Kinetic 14756.24644 14781.50809 14784.46855     3.64915   -13.04591     3.39221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.40596     0.29771     0.12767     0.01446    -0.13655     0.16270
  in kB       0.27426     0.20113     0.08625     0.00977    -0.09225     0.10992
  external pressure =        0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2371.55
      direct lattice vectors                 reciprocal lattice vectors
    13.787158048  0.052139657 -0.090838529     0.072374440  0.042026729  0.000320407
    -6.854117112 11.802888977  0.081364316    -0.000321639  0.084540257 -0.000292763
    -0.093417929  0.050005246 14.542502369     0.000453880 -0.000210481  0.068767596

  length of vectors
    13.787555883 13.648946104 14.542888385     0.083692343  0.084541376  0.068769416


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.391E+02 -.137E+03 0.424E+02   0.362E+02 0.138E+03 -.399E+02   0.295E+01 -.988E+00 -.248E+01
   -.171E+03 0.188E+03 -.132E+03   0.175E+03 -.181E+03 0.134E+03   -.356E+01 -.673E+01 -.277E+01
   -.248E+03 0.206E+03 -.163E+03   0.253E+03 -.197E+03 0.166E+03   -.498E+01 -.861E+01 -.344E+01
   0.248E+03 -.142E+03 0.133E+03   -.253E+03 0.135E+03 -.135E+03   0.532E+01 0.743E+01 0.128E+01
   0.866E+03 -.165E+03 0.623E+03   -.884E+03 0.163E+03 -.638E+03   0.180E+02 0.219E+01 0.150E+02
   0.243E+03 -.170E+03 0.190E+03   -.245E+03 0.162E+03 -.188E+03   0.156E+01 0.797E+01 -.153E+01
   0.374E+03 0.983E+02 0.130E+03   -.377E+03 -.105E+03 -.127E+03   0.301E+01 0.704E+01 -.301E+01
   -.231E+03 0.793E+02 -.207E+03   0.235E+03 -.745E+02 0.204E+03   -.332E+01 -.486E+01 0.343E+01
   -.278E+03 0.152E+03 -.287E+03   0.282E+03 -.145E+03 0.285E+03   -.441E+01 -.642E+01 0.273E+01
   -.203E+03 -.120E+03 0.152E+03   0.202E+03 0.118E+03 -.151E+03   0.960E+00 0.209E+01 -.120E+01
   0.281E+03 -.495E+02 0.169E+03   -.281E+03 0.491E+02 -.168E+03   0.523E+00 0.402E+00 -.152E+01
   -.119E+03 0.118E+03 0.247E+03   0.114E+03 -.121E+03 -.249E+03   0.492E+01 0.364E+01 0.169E+01
   -.311E+03 -.256E+02 -.922E+02   0.313E+03 0.251E+02 0.921E+02   -.168E+01 0.525E+00 0.952E-01
   0.951E+02 -.132E+03 -.132E+03   -.926E+02 0.134E+03 0.136E+03   -.244E+01 -.233E+01 -.338E+01
   0.214E+03 0.101E+03 -.116E+03   -.211E+03 -.991E+02 0.115E+03   -.258E+01 -.221E+01 0.110E+01
   -.940E+02 0.273E+03 0.156E+03   0.875E+02 -.271E+03 -.159E+03   0.654E+01 -.227E+01 0.236E+01
   -.175E+03 -.193E+03 0.202E+03   0.181E+03 0.191E+03 -.195E+03   -.566E+01 0.279E+01 -.722E+01
   -.283E+03 -.968E+02 0.275E+03   0.287E+03 0.959E+02 -.267E+03   -.390E+01 0.921E+00 -.801E+01
   -.787E+01 0.378E+03 0.239E+03   0.639E+01 -.371E+03 -.239E+03   0.149E+01 -.680E+01 0.636E+00
   0.222E+02 -.331E+03 -.208E+03   -.200E+02 0.324E+03 0.210E+03   -.217E+01 0.763E+01 -.261E+01
   0.253E+03 0.140E+03 -.243E+03   -.255E+03 -.140E+03 0.236E+03   0.197E+01 -.600E+00 0.703E+01
   -.512E+02 -.317E+03 -.266E+03   0.554E+02 0.314E+03 0.271E+03   -.421E+01 0.276E+01 -.505E+01
   0.233E+03 0.229E+03 -.298E+03   -.234E+03 -.224E+03 0.292E+03   0.871E+00 -.495E+01 0.581E+01
   -.104E+02 -.920E+02 -.728E+02   0.103E+02 0.927E+02 0.733E+02   0.643E-01 -.725E+00 -.498E+00
   -.278E+01 -.130E+03 -.111E+03   0.309E+01 0.128E+03 0.115E+03   -.347E+00 0.183E+01 -.429E+01
   0.147E+03 0.344E+02 -.101E+03   -.150E+03 -.350E+02 0.984E+02   0.326E+01 0.589E+00 0.303E+01
   0.140E+03 0.345E+02 -.797E+02   -.142E+03 -.324E+02 0.763E+02   0.214E+01 -.220E+01 0.360E+01
   0.768E+02 -.795E+02 -.608E+02   -.756E+02 0.817E+02 0.579E+02   -.122E+01 -.230E+01 0.307E+01
   -.103E+02 -.156E+03 -.175E+03   0.105E+02 0.156E+03 0.172E+03   -.119E+00 -.603E+00 0.281E+01
   -.973E+02 0.783E+02 -.720E+02   0.969E+02 -.780E+02 0.717E+02   0.380E+00 -.259E+00 0.349E+00
   0.265E+02 0.141E+03 0.899E+02   -.274E+02 -.140E+03 -.946E+02   0.882E+00 -.694E+00 0.488E+01
   -.131E+03 -.225E+02 0.625E+02   0.133E+03 0.200E+02 -.586E+02   -.254E+01 0.256E+01 -.408E+01
   0.706E+01 0.140E+03 0.127E+03   -.746E+01 -.138E+03 -.131E+03   0.389E+00 -.190E+01 0.450E+01
   -.231E+01 0.102E+03 0.905E+02   0.209E+01 -.102E+03 -.911E+02   0.250E+00 0.222E+00 0.616E+00
   -.273E+03 -.389E+02 0.152E+03   0.271E+03 0.374E+02 -.154E+03   0.226E+01 0.148E+01 0.282E+01
   0.928E+02 -.890E+02 0.774E+02   -.921E+02 0.885E+02 -.780E+02   -.670E+00 0.571E+00 0.624E+00
   -.962E+02 0.188E+02 0.797E+02   0.947E+02 -.205E+02 -.771E+02   0.162E+01 0.182E+01 -.266E+01
   -.161E+03 0.109E+02 -.210E+03   0.165E+03 -.361E+02 0.224E+03   -.391E+01 0.253E+02 -.140E+02
   -.116E+03 -.497E+01 -.254E+03   0.117E+03 -.242E+02 0.267E+03   -.943E+00 0.293E+02 -.130E+02
   0.197E+03 -.134E+03 -.310E+03   -.189E+03 0.147E+03 0.336E+03   -.800E+01 -.128E+02 -.256E+02
   -.272E+03 -.336E+02 0.208E+03   0.294E+03 0.360E+02 -.214E+03   -.225E+02 -.235E+01 0.566E+01
   0.162E+03 -.116E+02 0.259E+03   -.163E+03 0.386E+02 -.275E+03   0.180E+01 -.271E+02 0.165E+02
   0.158E+03 -.117E+03 -.273E+03   -.148E+03 0.129E+03 0.294E+03   -.109E+02 -.124E+02 -.216E+02
   -.101E+03 -.172E+03 0.219E+03   0.129E+03 0.163E+03 -.230E+03   -.276E+02 0.836E+01 0.104E+02
   0.179E+02 -.240E+03 -.270E+03   0.390E+01 0.249E+03 0.296E+03   -.218E+02 -.939E+01 -.259E+02
   0.150E+03 -.165E+02 0.225E+03   -.154E+03 0.415E+02 -.239E+03   0.394E+01 -.251E+02 0.135E+02
   0.124E+03 0.456E+01 0.315E+03   -.127E+03 0.257E+02 -.331E+03   0.261E+01 -.303E+02 0.157E+02
   -.154E+03 0.259E+02 -.373E+03   0.157E+03 -.477E+02 0.395E+03   -.334E+01 0.219E+02 -.222E+02
   -.223E+03 0.856E+02 0.208E+03   0.244E+03 -.830E+02 -.213E+03   -.216E+02 -.256E+01 0.500E+01
   0.239E+03 -.226E+02 -.199E+03   -.258E+03 0.202E+02 0.204E+03   0.193E+02 0.245E+01 -.473E+01
   -.157E+03 0.151E+03 0.260E+03   0.148E+03 -.165E+03 -.282E+03   0.968E+01 0.139E+02 0.221E+02
   0.186E+03 0.148E+02 -.187E+03   -.206E+03 -.150E+02 0.187E+03   0.195E+02 0.147E+00 -.220E+00
   -.376E+02 0.208E+03 0.280E+03   0.168E+02 -.225E+03 -.300E+03   0.209E+02 0.171E+02 0.205E+02
   0.659E+02 0.143E+03 -.104E+03   -.915E+02 -.132E+03 0.103E+03   0.258E+02 -.105E+02 0.131E+01
   -.189E+03 0.211E+03 0.617E+03   0.163E+03 -.226E+03 -.652E+03   0.260E+02 0.148E+02 0.361E+02
   -.186E+03 -.263E+03 0.100E+03   0.178E+03 0.294E+03 -.936E+02   0.828E+01 -.307E+02 -.685E+01
   -.147E+03 -.301E+03 0.726E+02   0.138E+03 0.333E+03 -.682E+02   0.954E+01 -.320E+02 -.445E+01
   0.396E+03 -.688E+02 -.219E+02   -.423E+03 0.556E+02 0.369E+02   0.271E+02 0.133E+02 -.150E+02
   -.183E+03 0.278E+03 -.202E+03   0.192E+03 -.288E+03 0.217E+03   -.936E+01 0.973E+01 -.147E+02
   -.205E+03 -.369E+03 0.310E+02   0.202E+03 0.403E+03 -.242E+02   0.351E+01 -.335E+02 -.683E+01
   0.400E+03 -.182E+03 0.185E+02   -.429E+03 0.180E+03 -.612E+01   0.290E+02 0.254E+01 -.124E+02
   -.192E+03 0.244E+03 -.138E+03   0.201E+03 -.256E+03 0.151E+03   -.896E+01 0.119E+02 -.138E+02
   0.196E+03 -.266E+03 -.155E+02   -.197E+03 0.250E+03 0.409E+02   0.784E+00 0.163E+02 -.254E+02
   -.557E+02 0.305E+03 0.167E+02   0.754E+02 -.311E+03 0.675E+00   -.198E+02 0.561E+01 -.175E+02
   0.127E+03 -.301E+03 0.175E+03   -.135E+03 0.311E+03 -.190E+03   0.803E+01 -.102E+02 0.147E+02
   -.370E+03 0.237E+03 0.946E+01   0.399E+03 -.236E+03 -.235E+02   -.296E+02 -.780E+00 0.141E+02
   0.284E+03 -.142E+03 0.934E+02   -.296E+03 0.151E+03 -.101E+03   0.124E+02 -.877E+01 0.780E+01
   0.861E+02 -.318E+03 -.286E+02   -.110E+03 0.325E+03 0.150E+02   0.235E+02 -.786E+01 0.137E+02
   -.486E+03 -.587E+01 0.719E+00   0.517E+03 0.243E+02 -.610E+01   -.309E+02 -.185E+02 0.540E+01
   -.385E+03 0.210E+03 -.176E+02   0.413E+03 -.209E+03 0.318E+01   -.280E+02 -.557E+00 0.145E+02
   0.171E+03 0.360E+03 -.106E+03   -.160E+03 -.394E+03 0.104E+03   -.105E+02 0.335E+02 0.268E+01
   0.153E+03 0.275E+03 -.908E+02   -.143E+03 -.304E+03 0.855E+02   -.994E+01 0.293E+02 0.531E+01
   0.172E+03 0.278E+03 -.317E+02   -.164E+03 -.309E+03 0.258E+02   -.795E+01 0.304E+02 0.591E+01
   0.784E+02 -.110E+03 -.340E+03   -.571E+02 0.115E+03 0.365E+03   -.214E+02 -.519E+01 -.252E+02
   0.563E+02 -.245E+03 -.337E+03   -.335E+02 0.257E+03 0.359E+03   -.228E+02 -.124E+02 -.219E+02
   0.909E+02 0.976E+02 -.311E+03   -.102E+03 -.756E+02 0.328E+03   0.111E+02 -.221E+02 -.170E+02
   -.516E+02 0.255E+03 0.321E+03   0.276E+02 -.268E+03 -.343E+03   0.241E+02 0.134E+02 0.227E+02
   -.859E+02 -.105E+03 0.259E+03   0.996E+02 0.815E+02 -.274E+03   -.138E+02 0.239E+02 0.146E+02
   0.112E+03 0.131E+03 -.284E+03   -.125E+03 -.108E+03 0.299E+03   0.138E+02 -.225E+02 -.148E+02
   -.809E+02 0.148E+03 0.358E+03   0.606E+02 -.156E+03 -.383E+03   0.204E+02 0.784E+01 0.256E+02
   0.123E+03 0.539E+02 -.273E+03   -.141E+03 -.399E+02 0.293E+03   0.189E+02 -.141E+02 -.199E+02
   -.135E+03 -.114E+03 0.219E+03   0.155E+03 0.997E+02 -.227E+03   -.202E+02 0.148E+02 0.898E+01
   -.287E+03 -.182E+03 0.238E+03   0.315E+03 0.171E+03 -.240E+03   -.272E+02 0.111E+02 0.216E+01
   0.272E+02 -.265E+03 -.414E+03   -.363E+01 0.277E+03 0.434E+03   -.236E+02 -.117E+02 -.204E+02
   -.559E+02 0.265E+03 0.348E+03   0.331E+02 -.278E+03 -.368E+03   0.229E+02 0.131E+02 0.207E+02
   0.235E+03 -.101E+03 0.350E+03   -.248E+03 0.992E+02 -.369E+03   0.132E+02 0.217E+01 0.193E+02
   -.186E+03 0.851E+02 -.375E+03   0.197E+03 -.844E+02 0.397E+03   -.106E+02 -.749E+00 -.225E+02
   0.137E+03 0.339E+02 0.228E+03   -.123E+03 -.313E+02 -.225E+03   -.141E+02 -.263E+01 -.324E+01
   0.225E+03 -.516E+02 0.277E+03   -.225E+03 0.747E+02 -.296E+03   0.362E+00 -.231E+02 0.192E+02
   -.178E+03 -.470E+01 -.278E+03   0.172E+03 -.148E+02 0.300E+03   0.608E+01 0.196E+02 -.216E+02
   -.194E+03 0.797E+02 -.461E+03   0.204E+03 -.756E+02 0.486E+03   -.947E+01 -.409E+01 -.253E+02
   0.132E+03 -.234E+03 -.782E+02   -.136E+03 0.247E+03 0.579E+02   0.335E+01 -.135E+02 0.204E+02
   0.134E+03 -.310E+03 -.211E+03   -.138E+03 0.329E+03 0.203E+03   0.388E+01 -.193E+02 0.817E+01
   0.129E+03 0.287E+03 -.701E+02   -.129E+03 -.305E+03 0.442E+02   -.236E+00 0.182E+02 0.260E+02
   -.435E+03 0.463E+02 0.773E+02   0.455E+03 -.519E+02 -.852E+02   -.201E+02 0.558E+01 0.796E+01
   0.181E+03 0.337E+03 -.252E+02   -.187E+03 -.360E+03 0.101E+01   0.608E+01 0.229E+02 0.243E+02
   0.448E+02 0.125E+03 0.233E+01   -.427E+02 -.136E+03 -.274E+02   -.214E+01 0.114E+02 0.252E+02
   -.391E+03 0.872E+02 -.732E+02   0.417E+03 -.957E+02 0.553E+02   -.267E+02 0.857E+01 0.179E+02
   -.486E+03 0.170E+03 0.595E+02   0.506E+03 -.182E+03 -.650E+02   -.203E+02 0.120E+02 0.546E+01
   0.353E+03 -.390E+03 -.196E+03   -.377E+03 0.404E+03 0.167E+03   0.242E+02 -.137E+02 0.291E+02
   0.451E+03 -.356E+02 -.114E+03   -.471E+03 0.378E+02 0.121E+03   0.200E+02 -.222E+01 -.668E+01
   -.971E+02 0.280E+03 0.190E+03   0.994E+02 -.292E+03 -.182E+03   -.235E+01 0.124E+02 -.769E+01
   0.459E+03 -.200E+02 -.134E+03   -.476E+03 0.278E+02 0.144E+03   0.167E+02 -.780E+01 -.953E+01
   0.336E+03 -.398E+02 0.798E+02   -.356E+03 0.402E+02 -.607E+02   0.200E+02 -.411E+00 -.192E+02
   -.138E+03 0.227E+03 0.115E+03   0.139E+03 -.241E+03 -.950E+02   -.130E+01 0.135E+02 -.205E+02
   -.136E+03 0.304E+03 0.200E+03   0.142E+03 -.320E+03 -.193E+03   -.595E+01 0.153E+02 -.743E+01
   -.166E+03 -.322E+03 0.566E+01   0.171E+03 0.346E+03 0.188E+02   -.456E+01 -.237E+02 -.245E+02
   -.790E+02 -.270E+03 0.447E+02   0.795E+02 0.295E+03 -.228E+02   -.603E+00 -.253E+02 -.220E+02
   -.252E+03 -.308E+03 -.594E+02   0.240E+03 0.322E+03 0.807E+02   0.117E+02 -.139E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   0.191E+02 0.288E+01 0.330E+02   -.145E-11 0.000E+00 0.711E-13   -.191E+02 -.336E+01 -.329E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07218      6.40328      3.66384         0.002915     -0.062290      0.023789
      1.42820      5.22402     11.28268        -0.003420      0.016910     -0.000581
      8.39114      1.27175      6.34623         0.007907     -0.002464      0.005985
     -1.61235     10.64534      8.13568        -0.001862     -0.002539     -0.004288
      3.75261      6.65616      1.72242         0.026555     -0.014507      0.031425
     -3.13239      7.95025      8.01568         0.004896     -0.011344     -0.000647
      3.80365      4.08410      3.33211        -0.006029     -0.018408     -0.030056
      2.99493      7.83885     11.33622        -0.002492      0.010398     -0.004638
      9.92565      3.87816      6.40391         0.006223     -0.004131     -0.007484
     -3.80138     11.82493     13.06801        -0.013053      0.003532     -0.001855
     -1.64361      2.73953     12.98176        -0.000124      0.003852      0.007343
      5.30925      9.22166     12.94217        -0.004647     -0.003658      0.015287
      8.48176      9.14898      1.56409        -0.019244      0.008158      0.007921
      1.56051      2.75720      1.47194        -0.007740      0.030184     -0.035469
      3.81469     11.82927      1.58156         0.028361      0.001588      0.016204
     -1.59441      5.27057      8.15060         0.000677      0.006200      0.006340
      3.06756      7.83778      8.22118         0.009296     -0.001138     -0.000530
     10.10686      3.84957      3.35747         0.026316      0.014891     -0.002234
      5.32231      1.37227      3.28805         0.003343      0.011584     -0.002657
      1.46138     10.58580     11.22556        -0.001741     -0.005541      0.007830
     -3.21219      8.00230     11.14824        -0.026131     -0.008448     -0.013152
      8.35540      6.63914      6.21694         0.000034     -0.017952     -0.004818
      3.79944      4.15405      6.48784        -0.017238     -0.003738      0.000556
     -1.48112      2.63511      1.63283        -0.023837      0.033682     -0.007000
     -1.60429     10.72408     11.24741        -0.026760      0.008331      0.016358
     -1.58867      5.29268     11.33527         0.001460     -0.023361     -0.013190
      5.32417      1.33387      6.40048         0.000478      0.003690      0.013171
      5.43590      9.16815      1.61269        -0.022512     -0.004549     -0.000604
      5.30488      6.81155      6.53004         0.000937      0.001703      0.018964
     -3.71979     11.78691      1.54935         0.000696      0.022133     -0.019943
      1.46746      5.15580      8.12731        -0.011259      0.011173     -0.018238
      1.44347     10.59095      8.10390         0.012072     -0.045130     -0.045501
      8.39822      1.26709      3.20385        -0.034338      0.003015      0.000306
      8.35421      9.20447     12.89646         0.016523      0.017611     -0.004792
      8.54384      6.56818      3.00431         0.019149     -0.008119     -0.001660
     10.56855      0.11810     12.88688         0.011268      0.008123      0.005197
      1.41000      2.75293     12.92144        -0.000896     -0.000358      0.013619
     11.83751      1.25628      1.82845         0.017658      0.018122      0.009849
     -2.06445      9.30725     11.49463        -0.001575      0.012603     -0.004963
     -0.09581      5.48257     11.80454        -0.014094      0.011244      0.015121
     -1.88402      6.94418      7.92693         0.003848      0.014527      0.014180
      1.93196      6.56396      7.78767         0.006481     -0.011171     -0.027745
      6.82339      1.50397      6.77048        -0.007648     -0.007032      0.008869
      4.81970     10.89557     12.73295        -0.003677      0.016958     -0.040163
      6.83564      9.35911      2.17320         0.020202     -0.002920      0.017130
     -4.96931     10.59309     12.72300        -0.015110     -0.006680     -0.005446
      8.83625      2.68442      2.89730        -0.000360      0.025971     -0.011322
      4.86494      5.41545      7.03336        -0.009541     -0.001672      0.016310
      5.01145      3.04069      3.19344         0.010826     -0.003521      0.000996
      1.81825      8.94007     11.40186        -0.002887      0.011616      0.001634
     -0.05167     10.38249      7.70691        -0.000550     -0.006928     -0.014498
      8.74939      4.96984      6.31781        -0.002243     -0.030869     -0.028501
     -0.00057      2.38085     12.48108         0.001107     -0.006250     -0.019930
      2.07874      1.08600      1.42131         0.004122      0.000173     -0.006968
      7.28504      6.16219      2.23497         0.024366     -0.052941     -0.013600
     11.43105      3.69065      2.25813         0.016302     -0.000671     -0.013022
     -2.50235     11.74795     11.91445         0.011952     -0.003648     -0.022706
     -2.18147      4.18130     12.18602        -0.004238      0.010561      0.004587
     11.07408      4.22159      7.43733        -0.024384      0.004356     -0.004508
      4.47679      7.88643      7.23313         0.030519     -0.007632     -0.016125
      4.76697      0.22876      7.32668        -0.012299     -0.004904     -0.006863
      4.18605      8.11675     12.35315        -0.008743      0.002685      0.003292
      4.82830      7.87209      2.25213        -0.004377     -0.031859     -0.007941
      4.26030      0.33156      2.42300         0.003517      0.003315      0.007836
     -4.26373      7.66680      6.92458         0.012440     -0.018861     -0.010615
      1.96189      3.83248     11.94932        -0.000956     -0.013898     -0.023288
      2.57945      3.77743      2.36078         0.034792      0.011807      0.000011
      2.49000     11.64572     12.11510        -0.016366      0.006346      0.007351
      9.20295      7.81755      2.42009        -0.017046     -0.017772      0.005490
      1.98902     11.66102      7.12310         0.003695     -0.010291      0.009562
      2.42055      4.11083      7.57153        -0.007213     -0.010328      0.009559
     -4.51532      8.16277     12.29064        -0.015203      0.000763      0.003391
      9.28575      0.23085      2.53996         0.001519      0.002372      0.002563
     -0.04835      2.77642      2.11411         0.051671      0.014296      0.007295
     -0.18136     10.94124     11.70175         0.003009     -0.006707      0.014373
     -2.31457      6.58043     11.62633        -0.014512      0.021661     -0.004972
      0.06298      4.90597      7.64429         0.014556      0.002627     -0.011506
      2.18262      9.32061      7.84380        -0.025636      0.035742      0.005400
      4.60623      2.60176      6.72703         0.013091     -0.007507      0.022809
      6.93967      9.04907     12.35821        -0.010224     -0.000697     -0.004487
      4.52333     10.30627      2.01706         0.003762      0.010760      0.039127
      2.34303      1.57832     12.77087        -0.012694      0.012231      0.002982
      9.58738      5.48111      3.08342         0.018708      0.021476      0.023619
      6.77512      7.00399      6.87562        -0.003749     -0.020890      0.019157
      6.96262      1.02454      2.79234         0.030711      0.017857     -0.001214
     -2.52890      9.46966      7.67220        -0.018845     -0.019156     -0.006703
      2.34232      6.39646     11.79215         0.013792      0.012908      0.023584
      4.43367      5.55011      2.75141         0.011551      0.004787      0.020862
     11.09061      1.49174     12.48756        -0.009640      0.002343     -0.005262
     -4.37366     10.50294      2.03389        -0.026798      0.007478      0.011703
      9.23577      2.45195      6.92568         0.010315      0.005570      0.010112
     -1.56297      2.92563      0.13924         0.020022      0.001080      0.002719
     -1.66688     11.02483      9.71059         0.010796     -0.000032     -0.003150
     -1.55945      4.90909      9.88466         0.006398     -0.003762      0.021851
      3.52501      7.69223      9.83840        -0.009240      0.000839      0.010367
      5.20748      0.85583      4.97680         0.002617      0.002187      0.006916
      5.47725      8.94024      0.12754        -0.011396      0.039592      0.012258
     -3.11984     11.58713      0.15006         0.002830      0.005795     -0.002784
     10.53061      3.52759      4.95841         0.012097     -0.011711      0.002153
      5.01629      6.96119      5.04094         0.024843     -0.042043     -0.006755
     -3.69815      8.03302      9.52326        -0.027623      0.001337     -0.007939
      1.48034      4.97824      9.68717        -0.017193      0.026213     -0.019032
      3.36714      4.31049      4.84534        -0.022923     -0.026002      0.023139
     10.13803      0.10886     14.36318         0.017625     -0.016087     -0.004337
      8.38262      8.92575     14.40039        -0.001369      0.000652     -0.001575
      8.49333      1.00374      4.75081         0.000690      0.008217     -0.006660
      1.53452     11.10557      9.51792        -0.018722      0.008235      0.022629
      1.42484      3.32875     14.32622        -0.012483      0.008847     -0.040518
      7.96995      6.89621      4.43484        -0.016657     -0.000789     -0.006650
 -----------------------------------------------------------------------------------
    total drift:                                0.039870     -0.482867      0.112614


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.00721794 eV

  energy  without entropy=    -1007.00721794  energy(sigma->0) =    -1007.00721794
 
 d Force = 0.6710727E-04[-0.837E-04, 0.218E-03]  d Energy = 0.1801885E-03-0.113E-03
 d Force =-0.6703905E+00[-0.671E+00,-0.670E+00]  d Ewald  =-0.6215998E+00-0.488E-01


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


    POTLOK:  cpu time      2.3843: real time      2.3909


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


 stress matrix after NEB project (eV)
      0.40596      0.01737      0.16270
      0.01446      0.29771     -0.13682
      0.16536     -0.13655      0.12767
  FORCES: max atom, RMS     0.066742    0.027258
  FORCE total and by dimension    0.284583    0.062290
  Stress total and by dimension    0.601186    0.405964


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


    WAVPRE:  cpu time      0.0197: real time      0.0199
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45393.70 KBytes
  max/ min on nodes  :       1646.31        979.70

    ORTHCH:  cpu time      0.1684: real time      0.1688
    POTLOK:  cpu time      2.3344: real time      2.3409
    EDDIAG:  cpu time      0.5190: real time      0.5203
     LOOP+:  cpu time     63.2255: real time     63.4085


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




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


    TRIAL :  cpu time      3.0552: real time      3.0638
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0647: real time      3.0734

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.3622368E-04  (-0.3376188E-03)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1734950 magnetization       0.6359773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.18238901
  Ewald energy   TEWEN  =     -3166.03059519
  -Hartree energ DENC   =    -66290.06140330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.37962220
  PAW double counting   =     84513.20139604   -91950.45096105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.50455088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00726157 eV

  energy without entropy =    -1007.00726157  energy(sigma->0) =    -1007.00726157


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




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


    TRIAL :  cpu time      2.6664: real time      2.6741
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6676: real time      2.6755

 eigenvalue-minimisations  :  2730
 total energy-change (2. order) :-0.1568036E-04  (-0.1568216E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1734950 magnetization       0.6359773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.18238901
  Ewald energy   TEWEN  =     -3166.03059519
  -Hartree energ DENC   =    -66290.06140330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.37962220
  PAW double counting   =     84513.20139604   -91950.45096105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.50456656
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00727725 eV

  energy without entropy =    -1007.00727725  energy(sigma->0) =    -1007.00727725


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




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


    TRIAL :  cpu time      1.9002: real time      1.9055
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9012: real time      1.9067

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.8047646E-06  (-0.8040351E-06)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1734950 magnetization       0.6359773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.18238901
  Ewald energy   TEWEN  =     -3166.03059519
  -Hartree energ DENC   =    -66290.06140330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.37962220
  PAW double counting   =     84513.20139604   -91950.45096105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.50456736
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00727805 eV

  energy without entropy =    -1007.00727805  energy(sigma->0) =    -1007.00727805


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




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


    TRIAL :  cpu time      1.7190: real time      1.7237
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7199: real time      1.7250

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2189336E-06  (-0.2158582E-06)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1734950 magnetization       0.6359773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.18238901
  Ewald energy   TEWEN  =     -3166.03059519
  -Hartree energ DENC   =    -66290.06140330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.37962220
  PAW double counting   =     84513.20139604   -91950.45096105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.50456758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00727827 eV

  energy without entropy =    -1007.00727827  energy(sigma->0) =    -1007.00727827


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




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


    TRIAL :  cpu time      1.6956: real time      1.7007
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      1.8484: real time      1.8541

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.1247536E-06  (-0.1256461E-06)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1638898 magnetization       0.6357372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.18238901
  Ewald energy   TEWEN  =     -3166.03059519
  -Hartree energ DENC   =    -66290.06140330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.37962220
  PAW double counting   =     84513.20139604   -91950.45096105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.50456771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00727840 eV

  energy without entropy =    -1007.00727840  energy(sigma->0) =    -1007.00727840


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




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


    POTLOK:  cpu time      0.4502: real time      0.4516
    SETDIJ:  cpu time      1.8075: real time      1.8126
    TRIAL :  cpu time      1.9882: real time      1.9940
    CORREC:  cpu time      3.2913: real time      3.3006
    CHARGE:  cpu time      0.1622: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.7005: real time      7.7226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1070958E-03  (-0.2956160E-05)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1637603 magnetization       0.6357209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.18238901
  Ewald energy   TEWEN  =     -3166.03059519
  -Hartree energ DENC   =    -66290.38711575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.39008285
  PAW double counting   =     84512.60687452   -91949.61488857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.43075977
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00717130 eV

  energy without entropy =    -1007.00717130  energy(sigma->0) =    -1007.00717130


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




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


    POTLOK:  cpu time      0.5261: real time      0.5276
    SETDIJ:  cpu time      1.8668: real time      1.8717
    TRIAL :  cpu time      1.9041: real time      1.9112
    CORREC:  cpu time      2.7888: real time      2.7977
    EDDIAG:  cpu time      0.5370: real time      0.5400
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.7740: real time      7.7998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3290173E-05  ( 0.3767780E-06)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1651145 magnetization       0.6357244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.18238901
  Ewald energy   TEWEN  =     -3166.03059519
  -Hartree energ DENC   =    -66290.31410311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.38742409
  PAW double counting   =     84512.50920381   -91949.48536920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.53296559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00717459 eV

  energy without entropy =    -1007.00717459  energy(sigma->0) =    -1007.00717459


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


  average scaling for gradient   0.8784


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0536       2 -53.7775       3 -54.1676       4 -54.1599       5 -53.1855
       6 -51.7915       7 -52.3173       8 -51.8267       9 -51.6392      10-106.0024
      11-105.8623      12-105.3435      13-105.9374      14-105.5421      15-106.0849
      16-104.6893      17-105.2784      18-105.2506      19-105.7719      20-105.6187
      21-105.4330      22-104.8509      23-105.5059      24 -84.8595      25 -85.4845
      26 -85.1523      27 -86.0080      28 -85.4632      29 -84.1972      30 -85.0670
      31 -85.1409      32 -85.9866      33 -85.5820      34 -84.9015      35 -84.7520
      36 -84.9927      37 -85.4644      38-125.3016      39-125.4995      40-126.1730
      41-123.4963      42-125.2501      43-126.7907      44-125.1732      45-125.6156
      46-125.2763      47-125.5261      48-124.7335      49-124.2645      50-123.9242
      51-126.7871      52-123.5449      53-125.6027      54-125.3302      55-124.6318
      56-125.0183      57-125.5967      58-125.3305      59-123.4265      60-124.6397
      61-126.6888      62-123.7860      63-126.3548      64-125.4007      65-123.5168
      66-126.2714      67-124.1962      68-125.2368      69-125.1704      70-126.6878
      71-125.1984      72-125.0687      73-125.6864      74-125.0894      75-125.4941
      76-125.2941      77-124.9883      78-125.7770      79-125.8671      80-125.0471
      81-125.6865      82-125.6826      83-125.1964      84-124.5235      85-125.5766
      86-125.1089      87-124.9452      88-125.9393      89-125.2446      90-125.3023
      91-125.0189      92-125.2701      93-126.5592      94-125.0893      95-123.6811
      96-125.9178      97-125.5344      98-125.3464      99-123.5548     100-124.3760
     101-123.6890     102-126.2441     103-124.0351     104-125.3738     105-125.2805
     106-126.6243     107-125.8809     108-125.5005     109-125.5363
 
 
 
 E-fermi :  -1.5403     XC(G=0):  -6.4959     alpha+bet : -5.9297

 Fermi energy:        -1.5403032748

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1154      1.00000
      2    -140.1062      1.00000
      3    -139.7256      1.00000
      4    -139.1148      1.00000
      5    -138.2518      1.00000
      6    -137.7588      1.00000
      7    -137.7307      1.00000
      8    -137.5724      1.00000
      9    -118.1181      1.00000
     10    -106.9095      1.00000
     11    -106.8263      1.00000
     12    -106.7619      1.00000
     13    -106.6856      1.00000
     14    -106.5937      1.00000
     15    -106.4446      1.00000
     16    -106.3650      1.00000
     17    -106.3318      1.00000
     18    -106.2571      1.00000
     19    -106.1634      1.00000
     20    -106.1038      1.00000
     21    -106.0735      1.00000
     22    -105.6765      1.00000
     23    -105.5131      1.00000
     24     -94.3667      1.00000
     25     -94.3548      1.00000
     26     -94.3485      1.00000
     27     -94.3406      1.00000
     28     -94.2832      1.00000
     29     -94.2765      1.00000
     30     -93.9630      1.00000
     31     -93.9576      1.00000
     32     -93.9053      1.00000
     33     -93.4191      1.00000
     34     -93.3252      1.00000
     35     -93.2217      1.00000
     36     -92.5122      1.00000
     37     -92.4511      1.00000
     38     -92.4323      1.00000
     39     -92.0039      1.00000
     40     -91.9897      1.00000
     41     -91.9631      1.00000
     42     -91.9522      1.00000
     43     -91.9295      1.00000
     44     -91.9184      1.00000
     45     -91.8289      1.00000
     46     -91.7686      1.00000
     47     -91.7616      1.00000
     48     -74.6213      1.00000
     49     -74.1100      1.00000
     50     -73.1314      1.00000
     51     -66.6496      1.00000
     52     -66.6384      1.00000
     53     -66.6270      1.00000
     54     -66.5673      1.00000
     55     -66.5538      1.00000
     56     -66.5449      1.00000
     57     -66.5034      1.00000
     58     -66.4959      1.00000
     59     -66.4740      1.00000
     60     -66.4290      1.00000
     61     -66.4173      1.00000
     62     -66.3978      1.00000
     63     -66.3483      1.00000
     64     -66.3253      1.00000
     65     -66.2952      1.00000
     66     -66.2022      1.00000
     67     -66.1731      1.00000
     68     -66.1414      1.00000
     69     -66.1197      1.00000
     70     -66.0969      1.00000
     71     -66.0910      1.00000
     72     -66.0655      1.00000
     73     -66.0591      1.00000
     74     -66.0294      1.00000
     75     -66.0157      1.00000
     76     -65.9942      1.00000
     77     -65.9473      1.00000
     78     -65.9312      1.00000
     79     -65.8960      1.00000
     80     -65.8641      1.00000
     81     -65.8515      1.00000
     82     -65.8311      1.00000
     83     -65.8267      1.00000
     84     -65.8137      1.00000
     85     -65.7993      1.00000
     86     -65.7659      1.00000
     87     -65.4540      1.00000
     88     -65.3916      1.00000
     89     -65.3669      1.00000
     90     -65.2821      1.00000
     91     -65.2411      1.00000
     92     -65.1993      1.00000
     93     -25.6024      1.00000
     94     -25.2722      1.00000
     95     -24.9457      1.00000
     96     -24.9181      1.00000
     97     -24.8752      1.00000
     98     -24.8511      1.00000
     99     -24.5888      1.00000
    100     -24.4263      1.00000
    101     -24.3570      1.00000
    102     -24.2704      1.00000
    103     -24.1950      1.00000
    104     -24.1688      1.00000
    105     -24.1391      1.00000
    106     -23.8561      1.00000
    107     -23.5802      1.00000
    108     -23.2697      1.00000
    109     -23.2317      1.00000
    110     -23.0946      1.00000
    111     -23.0065      1.00000
    112     -22.8520      1.00000
    113     -22.8470      1.00000
    114     -22.8027      1.00000
    115     -22.6204      1.00000
    116     -22.5396      1.00000
    117     -22.5226      1.00000
    118     -22.4186      1.00000
    119     -22.4029      1.00000
    120     -22.4020      1.00000
    121     -22.3518      1.00000
    122     -22.2614      1.00000
    123     -22.2465      1.00000
    124     -22.2263      1.00000
    125     -22.2053      1.00000
    126     -22.1811      1.00000
    127     -22.1619      1.00000
    128     -21.9944      1.00000
    129     -21.9867      1.00000
    130     -21.9594      1.00000
    131     -21.9459      1.00000
    132     -21.9302      1.00000
    133     -21.9250      1.00000
    134     -21.9080      1.00000
    135     -21.8752      1.00000
    136     -21.8662      1.00000
    137     -21.8585      1.00000
    138     -21.8171      1.00000
    139     -21.8113      1.00000
    140     -21.7913      1.00000
    141     -21.7712      1.00000
    142     -21.7481      1.00000
    143     -21.7219      1.00000
    144     -21.7123      1.00000
    145     -21.6944      1.00000
    146     -21.6713      1.00000
    147     -21.6553      1.00000
    148     -21.6275      1.00000
    149     -21.3144      1.00000
    150     -21.2390      1.00000
    151     -21.1737      1.00000
    152     -21.0682      1.00000
    153     -20.9465      1.00000
    154     -20.6820      1.00000
    155     -20.5162      1.00000
    156     -20.4026      1.00000
    157     -20.3768      1.00000
    158     -20.2422      1.00000
    159     -20.0118      1.00000
    160     -19.9007      1.00000
    161     -19.7812      1.00000
    162     -19.7427      1.00000
    163     -19.6666      1.00000
    164     -19.5292      1.00000
    165     -14.0228      1.00000
    166     -13.2287      1.00000
    167     -13.1599      1.00000
    168     -12.9334      1.00000
    169     -12.6444      1.00000
    170     -12.4375      1.00000
    171     -12.1282      1.00000
    172     -12.0461      1.00000
    173     -11.8259      1.00000
    174     -11.8015      1.00000
    175     -11.7377      1.00000
    176     -11.4976      1.00000
    177     -11.4157      1.00000
    178     -11.1033      1.00000
    179     -10.8807      1.00000
    180     -10.7258      1.00000
    181     -10.6742      1.00000
    182     -10.6320      1.00000
    183     -10.5172      1.00000
    184     -10.3662      1.00000
    185     -10.2100      1.00000
    186     -10.1637      1.00000
    187     -10.0484      1.00000
    188     -10.0351      1.00000
    189     -10.0043      1.00000
    190      -9.8735      1.00000
    191      -9.8110      1.00000
    192      -9.7753      1.00000
    193      -9.6404      1.00000
    194      -9.5789      1.00000
    195      -9.5011      1.00000
    196      -9.3648      1.00000
    197      -9.3505      1.00000
    198      -9.2851      1.00000
    199      -9.2021      1.00000
    200      -9.1888      1.00000
    201      -9.1234      1.00000
    202      -9.0785      1.00000
    203      -9.0104      1.00000
    204      -9.0057      1.00000
    205      -8.9546      1.00000
    206      -8.9287      1.00000
    207      -8.8699      1.00000
    208      -8.8517      1.00000
    209      -8.8279      1.00000
    210      -8.8211      1.00000
    211      -8.7425      1.00000
    212      -8.7152      1.00000
    213      -8.6333      1.00000
    214      -8.5247      1.00000
    215      -8.5221      1.00000
    216      -8.4529      1.00000
    217      -8.4056      1.00000
    218      -8.3267      1.00000
    219      -8.3206      1.00000
    220      -8.2455      1.00000
    221      -8.1978      1.00000
    222      -8.1309      1.00000
    223      -8.0363      1.00000
    224      -7.9656      1.00000
    225      -7.8042      1.00000
    226      -7.6513      1.00000
    227      -7.5402      1.00000
    228      -7.5162      1.00000
    229      -7.4011      1.00000
    230      -7.3242      1.00000
    231      -7.3021      1.00000
    232      -7.2367      1.00000
    233      -7.1202      1.00000
    234      -7.1061      1.00000
    235      -7.0416      1.00000
    236      -6.9408      1.00000
    237      -6.9125      1.00000
    238      -6.8411      1.00000
    239      -6.8281      1.00000
    240      -6.7713      1.00000
    241      -6.6868      1.00000
    242      -6.6288      1.00000
    243      -6.5868      1.00000
    244      -6.5592      1.00000
    245      -6.5472      1.00000
    246      -6.5340      1.00000
    247      -6.5111      1.00000
    248      -6.4726      1.00000
    249      -6.4570      1.00000
    250      -6.4476      1.00000
    251      -6.4217      1.00000
    252      -6.4028      1.00000
    253      -6.3762      1.00000
    254      -6.3591      1.00000
    255      -6.3353      1.00000
    256      -6.3284      1.00000
    257      -6.2861      1.00000
    258      -6.2640      1.00000
    259      -6.2337      1.00000
    260      -6.1959      1.00000
    261      -6.1821      1.00000
    262      -6.1109      1.00000
    263      -6.0822      1.00000
    264      -6.0673      1.00000
    265      -6.0127      1.00000
    266      -5.9730      1.00000
    267      -5.9397      1.00000
    268      -5.9172      1.00000
    269      -5.8382      1.00000
    270      -5.8295      1.00000
    271      -5.8167      1.00000
    272      -5.7958      1.00000
    273      -5.7809      1.00000
    274      -5.7560      1.00000
    275      -5.7181      1.00000
    276      -5.6967      1.00000
    277      -5.6694      1.00000
    278      -5.5991      1.00000
    279      -5.4915      1.00000
    280      -5.4637      1.00000
    281      -5.4270      1.00000
    282      -5.4205      1.00000
    283      -5.4074      1.00000
    284      -5.3509      1.00000
    285      -5.3263      1.00000
    286      -5.3078      1.00000
    287      -5.2674      1.00000
    288      -5.2421      1.00000
    289      -5.2151      1.00000
    290      -5.2052      1.00000
    291      -5.1777      1.00000
    292      -5.1502      1.00000
    293      -5.1159      1.00000
    294      -5.0950      1.00000
    295      -5.0719      1.00000
    296      -5.0618      1.00000
    297      -5.0449      1.00000
    298      -5.0309      1.00000
    299      -5.0296      1.00000
    300      -5.0186      1.00000
    301      -5.0077      1.00000
    302      -4.9792      1.00000
    303      -4.9642      1.00000
    304      -4.9149      1.00000
    305      -4.8938      1.00000
    306      -4.8776      1.00000
    307      -4.8433      1.00000
    308      -4.7930      1.00000
    309      -4.7511      1.00000
    310      -4.7442      1.00000
    311      -4.6750      1.00000
    312      -4.6621      1.00000
    313      -4.6272      1.00000
    314      -4.6047      1.00000
    315      -4.5565      1.00000
    316      -4.5181      1.00000
    317      -4.5049      1.00000
    318      -4.4918      1.00000
    319      -4.4548      1.00000
    320      -4.4449      1.00000
    321      -4.4150      1.00000
    322      -4.3947      1.00000
    323      -4.3648      1.00000
    324      -4.3354      1.00000
    325      -4.3076      1.00000
    326      -4.2761      1.00000
    327      -4.2615      1.00000
    328      -4.2450      1.00000
    329      -4.2201      1.00000
    330      -4.1537      1.00000
    331      -4.1466      1.00000
    332      -4.1213      1.00000
    333      -4.0758      1.00000
    334      -4.0739      1.00000
    335      -4.0617      1.00000
    336      -4.0440      1.00000
    337      -4.0145      1.00000
    338      -4.0027      1.00000
    339      -3.9832      1.00000
    340      -3.9595      1.00000
    341      -3.9317      1.00000
    342      -3.9152      1.00000
    343      -3.9045      1.00000
    344      -3.8705      1.00000
    345      -3.8304      1.00000
    346      -3.8209      1.00000
    347      -3.7987      1.00000
    348      -3.7636      1.00000
    349      -3.7483      1.00000
    350      -3.7374      1.00000
    351      -3.7070      1.00000
    352      -3.6423      1.00000
    353      -3.6207      1.00000
    354      -3.5762      1.00000
    355      -3.5589      1.00000
    356      -3.5492      1.00000
    357      -3.5282      1.00000
    358      -3.5077      1.00000
    359      -3.4633      1.00000
    360      -3.4484      1.00000
    361      -3.4061      1.00000
    362      -3.3623      1.00000
    363      -3.3458      1.00000
    364      -3.3162      1.00000
    365      -3.3028      1.00000
    366      -3.2859      1.00000
    367      -3.2615      1.00000
    368      -3.2020      1.00000
    369      -3.1241      1.00000
    370      -3.0621      1.00000
    371      -3.0393      1.00000
    372      -2.9805      1.00000
    373      -2.9206      1.00000
    374      -2.8248      1.00000
    375      -2.8201      1.00000
    376      -2.7717      1.00000
    377      -2.7148      1.00000
    378      -2.6657      1.00000
    379      -2.5382      1.00000
    380      -2.5128      1.00000
    381      -2.4938      1.00000
    382      -2.4720      1.00000
    383      -2.3087      1.00000
    384      -2.2133      1.00000
    385      -2.1166      1.00000
    386      -1.8599      1.00000
    387       1.8766      0.00000
    388       3.2943      0.00000
    389       3.8131      0.00000
    390       4.1137      0.00000
    391       4.1722      0.00000
    392       4.5898      0.00000
    393       4.6814      0.00000
    394       4.8714      0.00000
    395       4.9027      0.00000
    396       4.9430      0.00000
    397       5.0141      0.00000
    398       5.1828      0.00000
    399       5.2915      0.00000
    400       5.4106      0.00000
    401       5.5024      0.00000
    402       5.5335      0.00000
    403       5.5701      0.00000
    404       5.6253      0.00000
    405       5.6384      0.00000
    406       5.6863      0.00000
    407       5.7636      0.00000
    408       5.8245      0.00000
    409       5.8595      0.00000
    410       6.0351      0.00000
    411       6.1092      0.00000
    412       6.2083      0.00000
    413       6.2715      0.00000
    414       6.3554      0.00000
    415       6.3742      0.00000
    416       6.4020      0.00000
    417       6.4308      0.00000
    418       6.4679      0.00000
    419       6.4945      0.00000
    420       6.5482      0.00000
    421       6.5659      0.00000
    422       6.6335      0.00000
    423       6.6863      0.00000
    424       6.7222      0.00000
    425       6.7447      0.00000
    426       6.7970      0.00000
    427       6.8053      0.00000
    428       6.8424      0.00000
    429       6.8710      0.00000
    430       6.8923      0.00000
    431       6.9159      0.00000
    432       6.9514      0.00000
    433       6.9725      0.00000
    434       6.9983      0.00000
    435       7.0211      0.00000
    436       7.0529      0.00000
    437       7.0961      0.00000
    438       7.1204      0.00000
    439       7.1765      0.00000
    440       7.1829      0.00000
    441       7.2021      0.00000
    442       7.2152      0.00000
    443       7.2677      0.00000
    444       7.2897      0.00000
    445       7.3179      0.00000
    446       7.3444      0.00000
    447       7.3510      0.00000
    448       7.3891      0.00000
    449       7.4290      0.00000
    450       7.4480      0.00000
    451       7.5222      0.00000
    452       7.5453      0.00000
    453       7.5557      0.00000
    454       7.5883      0.00000
    455       7.6134      0.00000
    456       7.6471      0.00000
    457       7.6667      0.00000
    458       7.6950      0.00000
    459       7.7306      0.00000
    460       7.7397      0.00000
    461       7.7551      0.00000
    462       7.7849      0.00000
    463       7.8053      0.00000
    464       7.8217      0.00000
    465       7.8334      0.00000
    466       7.8523      0.00000
    467       7.8996      0.00000
    468       7.9504      0.00000
    469       7.9552      0.00000
    470       7.9912      0.00000
    471       8.0179      0.00000
    472       8.0311      0.00000
    473       8.0428      0.00000
    474       8.0743      0.00000
    475       8.1042      0.00000
    476       8.1489      0.00000
    477       8.1829      0.00000
    478       8.2022      0.00000
    479       8.2348      0.00000
    480       8.2721      0.00000
    481       8.2826      0.00000
    482       8.3099      0.00000
    483       8.3218      0.00000
    484       8.3695      0.00000
    485       8.4068      0.00000
    486       8.4218      0.00000
    487       8.4640      0.00000
    488       8.4699      0.00000
    489       8.5429      0.00000
    490       8.5638      0.00000
    491       8.6041      0.00000
    492       8.6382      0.00000
    493       8.6583      0.00000
    494       8.6811      0.00000
    495       8.6951      0.00000
    496       8.7243      0.00000
    497       8.7522      0.00000
    498       8.7922      0.00000
    499       8.8230      0.00000
    500       8.8499      0.00000
    501       8.8846      0.00000
    502       8.9151      0.00000
    503       8.9176      0.00000
    504       8.9706      0.00000
    505       9.0231      0.00000
    506       9.0324      0.00000
    507       9.0489      0.00000
    508       9.0665      0.00000
    509       9.1408      0.00000
    510       9.1769      0.00000
    511       9.2018      0.00000
    512       9.2191      0.00000
    513       9.2411      0.00000
    514       9.2851      0.00000
    515       9.3237      0.00000
    516       9.3370      0.00000
    517       9.3614      0.00000
    518       9.4000      0.00000
    519       9.4148      0.00000
    520       9.4904      0.00000
 Fermi energy:        -1.5403032748

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1154      1.00000
      2    -140.1062      1.00000
      3    -139.7256      1.00000
      4    -139.1140      1.00000
      5    -138.2517      1.00000
      6    -137.7587      1.00000
      7    -137.7307      1.00000
      8    -137.5724      1.00000
      9    -116.8527      1.00000
     10    -106.9095      1.00000
     11    -106.8263      1.00000
     12    -106.7619      1.00000
     13    -106.6856      1.00000
     14    -106.5937      1.00000
     15    -106.4446      1.00000
     16    -106.3649      1.00000
     17    -106.3318      1.00000
     18    -106.2571      1.00000
     19    -106.1634      1.00000
     20    -106.1038      1.00000
     21    -106.0735      1.00000
     22    -105.6763      1.00000
     23    -105.5131      1.00000
     24     -94.3666      1.00000
     25     -94.3548      1.00000
     26     -94.3485      1.00000
     27     -94.3406      1.00000
     28     -94.2832      1.00000
     29     -94.2765      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
-79.636  16.904 -16.812   0.058   0.006  -0.018   0.051   0.006
 16.904   3.728  -6.520  -0.007  -0.002   0.001  -0.006  -0.002
-16.812  -6.520  15.654   0.016  -0.002   0.003   0.009  -0.004
  0.058  -0.007   0.016 -75.538  -0.293  -0.062 -65.827  -0.246
  0.006  -0.002  -0.002  -0.293 -76.339   0.237  -0.246 -66.498
 -0.018   0.001   0.003  -0.062   0.237 -76.264  -0.054   0.195
  0.051  -0.006   0.009 -65.827  -0.246  -0.054 -57.416  -0.206
  0.006  -0.002  -0.004  -0.246 -66.498   0.195  -0.206 -57.979
 -0.016   0.000   0.004  -0.054   0.195 -66.436  -0.047   0.160
  0.025  -0.011   0.004   7.048  -0.167  -0.023   3.726  -0.152
  0.007   0.003  -0.004  -0.167   6.598   0.154  -0.152   3.318
 -0.004   0.003  -0.003  -0.023   0.154   6.642  -0.020   0.143
 -0.067   0.009   0.006  -0.024   0.001   0.039  -0.023   0.001
 -0.313   0.073  -0.068   0.005   0.043   0.001   0.004   0.038
 -0.270   0.062  -0.071  -0.022   0.009   0.015  -0.019   0.008
  0.250  -0.069   0.094   0.001  -0.011   0.013   0.001  -0.011
 -0.387   0.088  -0.072  -0.043   0.004  -0.014  -0.038   0.004
  0.060  -0.002  -0.001   0.008  -0.005  -0.030   0.008  -0.004
  0.315  -0.042  -0.030  -0.007  -0.025  -0.005  -0.006  -0.023
  0.265  -0.040  -0.007   0.019  -0.003  -0.011   0.017  -0.004
 -0.265   0.049   0.034  -0.005   0.004  -0.012  -0.004   0.004
  0.393  -0.049  -0.052   0.029  -0.002   0.016   0.026  -0.002
 -0.050  -0.005  -0.011   0.009   0.006   0.020   0.011   0.006
 -0.295  -0.018  -0.057   0.007   0.009   0.006   0.008   0.004
 -0.242  -0.004  -0.054  -0.015  -0.003   0.004  -0.013  -0.003
  0.254   0.007   0.050   0.006   0.006   0.007   0.006   0.006
 -0.366  -0.027  -0.066  -0.015   0.000  -0.009  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.010  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.005   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.003   0.011   0.029  -0.032   0.009   0.027
  0.001   0.000  -0.002  -0.007  -0.034  -0.014  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.003   0.003   0.154   0.075   0.053   0.123   0.064
  0.002   0.003  -0.001  -0.041  -0.041   0.197  -0.029  -0.035
 -0.005  -0.004   0.002   0.085   0.095  -0.060   0.067   0.075
 -0.003  -0.004   0.000  -0.097   0.024  -0.081  -0.078   0.016
 -0.001   0.001  -0.006  -0.060  -0.258   0.206  -0.051  -0.212
 -0.004  -0.001   0.000  -0.013   0.247   0.004  -0.006   0.205
 -0.009  -0.008  -0.004  -0.035   0.018   0.095  -0.030   0.015
 pseudopotential strength for first ion, spin component:           2
-79.547  16.659 -16.632   0.055   0.009  -0.031   0.048   0.008
 16.659   3.727  -6.584  -0.005  -0.003   0.006  -0.004  -0.003
-16.632  -6.584  15.543   0.014   0.002  -0.006   0.008   0.001
  0.055  -0.005   0.014 -75.185   0.038  -0.017 -65.528   0.038
  0.009  -0.003   0.002   0.038 -75.112  -0.052   0.038 -65.453
 -0.031   0.006  -0.006  -0.017  -0.052 -75.143  -0.012  -0.045
  0.048  -0.004   0.008 -65.528   0.038  -0.012 -57.162   0.036
  0.008  -0.003   0.001   0.038 -65.453  -0.045   0.036 -57.091
 -0.027   0.005  -0.005  -0.012  -0.045 -65.475  -0.008  -0.038
  0.022  -0.013   0.003   7.385  -0.039  -0.033   4.016  -0.045
  0.013   0.004  -0.008  -0.039   7.308  -0.018  -0.045   3.927
 -0.020   0.001  -0.004  -0.033  -0.018   7.258  -0.034  -0.015
 -0.015   0.016  -0.017  -0.031  -0.005   0.035  -0.028  -0.004
  0.056   0.015  -0.013   0.006   0.043  -0.005   0.005   0.038
  0.044  -0.002   0.003  -0.019   0.015   0.013  -0.016   0.013
 -0.067   0.016  -0.021  -0.005  -0.028   0.009  -0.004  -0.024
  0.042   0.026  -0.019  -0.041   0.001  -0.021  -0.037   0.001
  0.034  -0.009  -0.031   0.017   0.003  -0.025   0.016   0.003
  0.009  -0.017  -0.126  -0.010  -0.026   0.003  -0.008  -0.024
 -0.012  -0.009  -0.072   0.015  -0.012  -0.010   0.013  -0.011
  0.036   0.004   0.085   0.003   0.023  -0.008   0.003   0.019
  0.044  -0.024  -0.173   0.026   0.001   0.023   0.024   0.000
 -0.050  -0.016   0.016  -0.002  -0.003   0.015   0.001  -0.003
 -0.064  -0.028   0.065   0.011   0.011  -0.003   0.012   0.006
 -0.015  -0.005   0.042  -0.008   0.009   0.002  -0.006   0.008
 -0.017  -0.003  -0.036  -0.003  -0.015   0.004  -0.003  -0.013
 -0.108  -0.043   0.079  -0.010  -0.004  -0.016  -0.005  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.012   0.033
 -0.002   0.001   0.006   0.020  -0.033   0.071   0.020  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.020  -0.044  -0.075  -0.013  -0.039
  0.000   0.000  -0.002  -0.033  -0.093   0.085  -0.026  -0.068
  0.002   0.001  -0.002   0.034   0.090   0.037   0.030   0.066
  0.006  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.018  -0.151  -0.053  -0.025  -0.135
  0.003  -0.002   0.003  -0.074   0.129  -0.217  -0.070   0.113
 -0.004  -0.002  -0.004   0.074  -0.002   0.108   0.066  -0.004
 -0.004  -0.002  -0.003   0.040   0.163   0.259   0.040   0.148
  0.000  -0.002   0.003   0.108   0.319  -0.297   0.099   0.282
 -0.003  -0.003   0.001  -0.153  -0.265  -0.125  -0.133  -0.243
 -0.009  -0.007  -0.004   0.015  -0.021   0.065   0.019  -0.020
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.896   0.002  -0.032  -0.085   0.011   0.034   0.092  -0.010  -0.000  -0.002   0.000  -0.057  -0.126  -0.030   0.009
  0.005   0.002   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.032  -0.001   2.705   0.473  -0.038  -0.752  -0.503   0.043   0.023   0.013  -0.001  -0.069  -0.051  -0.012   0.029
 -0.000  -0.085   0.000   0.473   3.992  -0.684  -0.503  -2.127   0.737   0.013   0.058  -0.019  -0.006   0.058  -0.002   0.013
 -0.001   0.011   0.000  -0.038  -0.684   3.835   0.043   0.737  -1.956  -0.001  -0.019   0.052   0.011  -0.007   0.012  -0.005
 -0.001   0.034   0.000  -0.752  -0.503   0.043   0.804   0.535  -0.049  -0.021  -0.014   0.001   0.075   0.055   0.013  -0.031
  0.000   0.092   0.000  -0.503  -2.127   0.737   0.535   2.272  -0.793  -0.014  -0.059   0.020   0.007  -0.063   0.001  -0.014
  0.001  -0.010  -0.000   0.043   0.737  -1.956  -0.049  -0.793   2.086   0.001   0.020  -0.053  -0.012   0.008  -0.013   0.005
 -0.000  -0.000  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.002   0.000   0.013   0.058  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.019   0.052   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.000   0.001   0.000
  0.000  -0.057  -0.000  -0.069  -0.006   0.011   0.075   0.007  -0.012  -0.003  -0.001   0.000   1.959   0.017   0.085  -0.182
 -0.001  -0.126   0.001  -0.051   0.058  -0.007   0.055  -0.063   0.008  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.056
 -0.001  -0.030   0.001  -0.012  -0.002   0.012   0.013   0.001  -0.013  -0.000   0.000   0.001   0.085  -0.029   1.932   0.215
  0.001   0.009  -0.002   0.029   0.013  -0.005  -0.031  -0.014   0.005   0.001   0.000   0.000  -0.182   0.056   0.215   1.566
 -0.001  -0.178   0.001  -0.060   0.017   0.041   0.066  -0.019  -0.044  -0.002   0.001   0.001  -0.008  -0.016  -0.002  -0.009
 -0.001  -0.005   0.000   0.028   0.027  -0.007  -0.030  -0.029   0.007   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000   0.000  -0.038   0.023  -0.000   0.042  -0.025   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.037   0.000  -0.012  -0.020   0.010   0.013   0.023  -0.012  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.023
  0.001  -0.072  -0.000   0.020   0.015   0.007  -0.022  -0.016  -0.008   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.027  -0.015  -0.004   0.030   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000   0.000  -0.005   0.003   0.000   0.005  -0.003   0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.003  -0.001  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.003  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000   0.002   0.000  -0.043  -0.033  -0.008   0.033   0.033   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.021   0.036  -0.065  -0.018  -0.039   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.002   0.002   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.008  -0.016  -0.009  -0.009   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.008  -0.000   0.023   0.109  -0.065  -0.022  -0.104   0.062   0.001   0.003  -0.002   0.000  -0.002   0.001   0.003
 -0.000  -0.003  -0.000  -0.008  -0.086   0.034   0.015   0.079  -0.033  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.004   0.007  -0.040   0.006  -0.009   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000   0.003  -0.003  -0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.006  -0.002  -0.007   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.045  -0.001  -0.018  -0.012  -0.001   0.019   0.013   0.002  -0.001  -0.000  -0.000   0.068  -0.010  -0.072   0.162
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.018   0.000   0.007   0.003  -0.002  -0.002  -0.001   0.000   0.001   0.001  -0.000  -0.012   0.007   0.018  -0.034
 -0.000  -0.012   0.000   0.003   0.005  -0.001  -0.001   0.009  -0.005   0.001   0.002  -0.001  -0.017   0.000   0.017  -0.040
 -0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.000  -0.005   0.012  -0.000  -0.001   0.002  -0.008  -0.002   0.005  -0.014
  0.000   0.019  -0.000  -0.002  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.013  -0.008  -0.019   0.037
  0.000   0.013  -0.000  -0.001   0.009  -0.005  -0.002  -0.026   0.013  -0.000  -0.000  -0.000   0.018  -0.001  -0.019   0.043
  0.000   0.002  -0.000   0.000  -0.005   0.012   0.001   0.013  -0.024  -0.000  -0.000  -0.000   0.009   0.002  -0.006   0.016
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.068  -0.000  -0.012  -0.017  -0.008   0.013   0.018   0.009  -0.000  -0.001  -0.000   0.075  -0.017  -0.085   0.185
 -0.000  -0.010   0.000   0.007   0.000  -0.002  -0.008  -0.001   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.045
 -0.000  -0.072   0.001   0.018   0.017   0.005  -0.019  -0.019  -0.006   0.001   0.001   0.000  -0.085   0.021   0.097  -0.211
  0.000   0.162  -0.001  -0.034  -0.040  -0.014   0.037   0.043   0.016  -0.001  -0.001  -0.001   0.185  -0.045  -0.211   0.463
  0.000   0.015   0.000   0.005  -0.004  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.010   0.000  -0.010   0.024
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.031
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.005   0.007   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -0.002
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 -0.000   0.001  -0.000  -0.004  -0.003  -0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
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  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
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 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2711: real time      0.2718
    STRESS:  cpu time      3.1750: real time      3.1838
    FORCOR:  cpu time      0.4219: real time      0.4231
    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   965.18239   965.18239   965.18239
  Ewald   -1043.47502   274.05171 -2396.94716  3042.14046 -1992.31925  2398.80539
  Hartree 21947.60884 23423.14584 20919.56794  2757.89557 -1861.24468  2252.04436
  E(xc)   -4578.42730 -4577.95766 -4577.24626     0.28781    -0.18729     0.50885
  Local  -36250.52831-39078.96605-33889.30154 -5800.40035  3861.91351 -4659.52415
  n-local   447.67266   445.08550   434.24808    -3.50656     8.65061     0.70619
  augment  3755.76780  3767.88882  3759.80206    -0.03298    -3.90697     4.25021
  Kinetic 14756.36485 14781.62128 14784.57635     3.64437   -13.04442     3.38696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16590     0.05183    -0.11813     0.02833    -0.13849     0.17782
  in kB       0.11208     0.03501    -0.07981     0.01914    -0.09356     0.12013
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2371.61
      direct lattice vectors                 reciprocal lattice vectors
    13.787291466  0.052122825 -0.090811207     0.072373791  0.042026383  0.000320289
    -6.854198772 11.803021329  0.081341517    -0.000321529  0.084539370 -0.000292693
    -0.093388907  0.049994316 14.542599559     0.000453736 -0.000210423  0.068767134

  length of vectors
    13.787689053 13.649101427 14.542985349     0.083691607  0.084540488  0.068768953


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.392E+02 -.137E+03 0.425E+02   0.363E+02 0.138E+03 -.400E+02   0.295E+01 -.990E+00 -.249E+01
   -.171E+03 0.188E+03 -.132E+03   0.175E+03 -.181E+03 0.134E+03   -.356E+01 -.674E+01 -.277E+01
   -.248E+03 0.206E+03 -.163E+03   0.253E+03 -.197E+03 0.166E+03   -.498E+01 -.861E+01 -.344E+01
   0.248E+03 -.142E+03 0.133E+03   -.253E+03 0.135E+03 -.135E+03   0.532E+01 0.744E+01 0.128E+01
   0.866E+03 -.165E+03 0.623E+03   -.884E+03 0.163E+03 -.638E+03   0.180E+02 0.220E+01 0.150E+02
   0.243E+03 -.169E+03 0.190E+03   -.245E+03 0.162E+03 -.188E+03   0.157E+01 0.797E+01 -.153E+01
   0.374E+03 0.983E+02 0.130E+03   -.377E+03 -.105E+03 -.127E+03   0.300E+01 0.704E+01 -.302E+01
   -.231E+03 0.793E+02 -.207E+03   0.235E+03 -.745E+02 0.203E+03   -.332E+01 -.487E+01 0.343E+01
   -.278E+03 0.151E+03 -.287E+03   0.282E+03 -.145E+03 0.285E+03   -.441E+01 -.641E+01 0.273E+01
   -.203E+03 -.120E+03 0.152E+03   0.202E+03 0.118E+03 -.151E+03   0.957E+00 0.208E+01 -.119E+01
   0.281E+03 -.495E+02 0.169E+03   -.281E+03 0.491E+02 -.168E+03   0.522E+00 0.408E+00 -.151E+01
   -.119E+03 0.118E+03 0.247E+03   0.114E+03 -.121E+03 -.248E+03   0.492E+01 0.364E+01 0.169E+01
   -.311E+03 -.256E+02 -.922E+02   0.313E+03 0.251E+02 0.921E+02   -.168E+01 0.527E+00 0.937E-01
   0.951E+02 -.132E+03 -.132E+03   -.926E+02 0.134E+03 0.136E+03   -.245E+01 -.235E+01 -.336E+01
   0.214E+03 0.101E+03 -.116E+03   -.211E+03 -.991E+02 0.115E+03   -.258E+01 -.222E+01 0.110E+01
   -.940E+02 0.273E+03 0.156E+03   0.875E+02 -.271E+03 -.159E+03   0.654E+01 -.227E+01 0.235E+01
   -.175E+03 -.193E+03 0.202E+03   0.181E+03 0.191E+03 -.195E+03   -.566E+01 0.278E+01 -.721E+01
   -.283E+03 -.968E+02 0.275E+03   0.287E+03 0.959E+02 -.267E+03   -.391E+01 0.911E+00 -.802E+01
   -.784E+01 0.378E+03 0.239E+03   0.637E+01 -.371E+03 -.239E+03   0.148E+01 -.679E+01 0.638E+00
   0.221E+02 -.331E+03 -.208E+03   -.200E+02 0.324E+03 0.210E+03   -.217E+01 0.763E+01 -.262E+01
   0.253E+03 0.140E+03 -.243E+03   -.255E+03 -.140E+03 0.236E+03   0.198E+01 -.600E+00 0.703E+01
   -.512E+02 -.317E+03 -.266E+03   0.555E+02 0.314E+03 0.271E+03   -.421E+01 0.277E+01 -.505E+01
   0.233E+03 0.229E+03 -.298E+03   -.234E+03 -.224E+03 0.292E+03   0.876E+00 -.494E+01 0.579E+01
   -.103E+02 -.920E+02 -.728E+02   0.103E+02 0.927E+02 0.733E+02   0.551E-01 -.720E+00 -.500E+00
   -.277E+01 -.130E+03 -.111E+03   0.307E+01 0.128E+03 0.115E+03   -.351E+00 0.183E+01 -.429E+01
   0.147E+03 0.344E+02 -.101E+03   -.150E+03 -.350E+02 0.984E+02   0.327E+01 0.584E+00 0.303E+01
   0.140E+03 0.345E+02 -.797E+02   -.142E+03 -.324E+02 0.763E+02   0.214E+01 -.220E+01 0.361E+01
   0.768E+02 -.795E+02 -.608E+02   -.756E+02 0.817E+02 0.579E+02   -.122E+01 -.230E+01 0.306E+01
   -.103E+02 -.156E+03 -.175E+03   0.104E+02 0.156E+03 0.172E+03   -.121E+00 -.600E+00 0.281E+01
   -.973E+02 0.783E+02 -.720E+02   0.969E+02 -.780E+02 0.716E+02   0.378E+00 -.257E+00 0.344E+00
   0.265E+02 0.141E+03 0.899E+02   -.274E+02 -.140E+03 -.946E+02   0.879E+00 -.694E+00 0.488E+01
   -.131E+03 -.224E+02 0.625E+02   0.133E+03 0.199E+02 -.586E+02   -.253E+01 0.254E+01 -.410E+01
   0.708E+01 0.140E+03 0.127E+03   -.748E+01 -.138E+03 -.131E+03   0.381E+00 -.191E+01 0.450E+01
   -.233E+01 0.102E+03 0.905E+02   0.210E+01 -.102E+03 -.911E+02   0.255E+00 0.224E+00 0.613E+00
   -.273E+03 -.389E+02 0.152E+03   0.271E+03 0.374E+02 -.154E+03   0.226E+01 0.149E+01 0.283E+01
   0.928E+02 -.890E+02 0.774E+02   -.921E+02 0.885E+02 -.780E+02   -.668E+00 0.573E+00 0.625E+00
   -.962E+02 0.188E+02 0.797E+02   0.947E+02 -.205E+02 -.771E+02   0.162E+01 0.182E+01 -.266E+01
   -.161E+03 0.110E+02 -.210E+03   0.165E+03 -.361E+02 0.224E+03   -.392E+01 0.253E+02 -.140E+02
   -.116E+03 -.497E+01 -.254E+03   0.117E+03 -.242E+02 0.267E+03   -.941E+00 0.293E+02 -.130E+02
   0.197E+03 -.134E+03 -.310E+03   -.189E+03 0.147E+03 0.336E+03   -.799E+01 -.128E+02 -.256E+02
   -.272E+03 -.336E+02 0.208E+03   0.294E+03 0.360E+02 -.214E+03   -.225E+02 -.235E+01 0.566E+01
   0.162E+03 -.116E+02 0.259E+03   -.163E+03 0.386E+02 -.275E+03   0.181E+01 -.271E+02 0.165E+02
   0.159E+03 -.117E+03 -.273E+03   -.148E+03 0.129E+03 0.294E+03   -.109E+02 -.124E+02 -.216E+02
   -.101E+03 -.172E+03 0.219E+03   0.129E+03 0.163E+03 -.230E+03   -.276E+02 0.836E+01 0.104E+02
   0.177E+02 -.240E+03 -.270E+03   0.400E+01 0.249E+03 0.296E+03   -.218E+02 -.939E+01 -.259E+02
   0.150E+03 -.165E+02 0.225E+03   -.154E+03 0.415E+02 -.239E+03   0.394E+01 -.252E+02 0.135E+02
   0.124E+03 0.453E+01 0.315E+03   -.127E+03 0.257E+02 -.331E+03   0.262E+01 -.303E+02 0.157E+02
   -.154E+03 0.259E+02 -.373E+03   0.157E+03 -.478E+02 0.395E+03   -.334E+01 0.219E+02 -.222E+02
   -.223E+03 0.856E+02 0.208E+03   0.244E+03 -.831E+02 -.213E+03   -.216E+02 -.256E+01 0.500E+01
   0.239E+03 -.227E+02 -.199E+03   -.258E+03 0.202E+02 0.204E+03   0.193E+02 0.245E+01 -.473E+01
   -.157E+03 0.151E+03 0.260E+03   0.148E+03 -.165E+03 -.282E+03   0.968E+01 0.139E+02 0.221E+02
   0.186E+03 0.149E+02 -.187E+03   -.206E+03 -.151E+02 0.187E+03   0.195E+02 0.147E+00 -.220E+00
   -.377E+02 0.208E+03 0.280E+03   0.168E+02 -.225E+03 -.300E+03   0.209E+02 0.171E+02 0.205E+02
   0.659E+02 0.143E+03 -.104E+03   -.915E+02 -.132E+03 0.103E+03   0.258E+02 -.105E+02 0.131E+01
   -.189E+03 0.211E+03 0.616E+03   0.163E+03 -.226E+03 -.652E+03   0.260E+02 0.148E+02 0.361E+02
   -.186E+03 -.263E+03 0.100E+03   0.178E+03 0.294E+03 -.936E+02   0.828E+01 -.307E+02 -.685E+01
   -.147E+03 -.301E+03 0.727E+02   0.138E+03 0.333E+03 -.682E+02   0.954E+01 -.320E+02 -.445E+01
   0.396E+03 -.688E+02 -.219E+02   -.423E+03 0.556E+02 0.369E+02   0.271E+02 0.133E+02 -.150E+02
   -.183E+03 0.278E+03 -.202E+03   0.192E+03 -.288E+03 0.217E+03   -.935E+01 0.972E+01 -.147E+02
   -.205E+03 -.369E+03 0.310E+02   0.202E+03 0.403E+03 -.242E+02   0.351E+01 -.335E+02 -.683E+01
   0.400E+03 -.182E+03 0.185E+02   -.429E+03 0.180E+03 -.613E+01   0.290E+02 0.254E+01 -.124E+02
   -.192E+03 0.244E+03 -.138E+03   0.201E+03 -.256E+03 0.151E+03   -.896E+01 0.119E+02 -.138E+02
   0.196E+03 -.266E+03 -.156E+02   -.197E+03 0.249E+03 0.409E+02   0.788E+00 0.163E+02 -.254E+02
   -.557E+02 0.305E+03 0.167E+02   0.754E+02 -.310E+03 0.678E+00   -.198E+02 0.560E+01 -.175E+02
   0.127E+03 -.301E+03 0.175E+03   -.135E+03 0.311E+03 -.190E+03   0.803E+01 -.102E+02 0.147E+02
   -.370E+03 0.237E+03 0.949E+01   0.399E+03 -.236E+03 -.235E+02   -.296E+02 -.779E+00 0.141E+02
   0.284E+03 -.142E+03 0.934E+02   -.296E+03 0.151E+03 -.101E+03   0.124E+02 -.876E+01 0.780E+01
   0.861E+02 -.318E+03 -.286E+02   -.110E+03 0.325E+03 0.150E+02   0.235E+02 -.786E+01 0.137E+02
   -.486E+03 -.586E+01 0.716E+00   0.517E+03 0.243E+02 -.609E+01   -.309E+02 -.185E+02 0.540E+01
   -.385E+03 0.210E+03 -.176E+02   0.413E+03 -.209E+03 0.319E+01   -.280E+02 -.555E+00 0.145E+02
   0.171E+03 0.360E+03 -.106E+03   -.160E+03 -.394E+03 0.104E+03   -.105E+02 0.335E+02 0.268E+01
   0.153E+03 0.275E+03 -.908E+02   -.143E+03 -.304E+03 0.855E+02   -.994E+01 0.293E+02 0.531E+01
   0.172E+03 0.279E+03 -.317E+02   -.164E+03 -.309E+03 0.258E+02   -.794E+01 0.304E+02 0.591E+01
   0.784E+02 -.110E+03 -.340E+03   -.570E+02 0.115E+03 0.365E+03   -.214E+02 -.518E+01 -.252E+02
   0.563E+02 -.245E+03 -.337E+03   -.335E+02 0.257E+03 0.359E+03   -.228E+02 -.124E+02 -.219E+02
   0.909E+02 0.976E+02 -.311E+03   -.102E+03 -.755E+02 0.328E+03   0.111E+02 -.221E+02 -.170E+02
   -.516E+02 0.255E+03 0.321E+03   0.276E+02 -.268E+03 -.343E+03   0.241E+02 0.134E+02 0.227E+02
   -.859E+02 -.105E+03 0.259E+03   0.996E+02 0.816E+02 -.274E+03   -.138E+02 0.239E+02 0.146E+02
   0.112E+03 0.131E+03 -.284E+03   -.125E+03 -.108E+03 0.299E+03   0.138E+02 -.225E+02 -.148E+02
   -.809E+02 0.148E+03 0.358E+03   0.605E+02 -.156E+03 -.383E+03   0.204E+02 0.784E+01 0.256E+02
   0.123E+03 0.537E+02 -.273E+03   -.141E+03 -.397E+02 0.293E+03   0.189E+02 -.141E+02 -.199E+02
   -.135E+03 -.115E+03 0.219E+03   0.155E+03 0.998E+02 -.227E+03   -.202E+02 0.148E+02 0.898E+01
   -.287E+03 -.182E+03 0.238E+03   0.315E+03 0.171E+03 -.240E+03   -.272E+02 0.111E+02 0.216E+01
   0.271E+02 -.265E+03 -.414E+03   -.361E+01 0.277E+03 0.434E+03   -.236E+02 -.117E+02 -.204E+02
   -.559E+02 0.265E+03 0.348E+03   0.332E+02 -.278E+03 -.368E+03   0.229E+02 0.131E+02 0.207E+02
   0.235E+03 -.101E+03 0.350E+03   -.248E+03 0.991E+02 -.369E+03   0.132E+02 0.217E+01 0.193E+02
   -.186E+03 0.851E+02 -.375E+03   0.197E+03 -.844E+02 0.397E+03   -.106E+02 -.749E+00 -.225E+02
   0.137E+03 0.339E+02 0.228E+03   -.123E+03 -.313E+02 -.225E+03   -.141E+02 -.263E+01 -.324E+01
   0.225E+03 -.516E+02 0.277E+03   -.225E+03 0.746E+02 -.296E+03   0.362E+00 -.231E+02 0.192E+02
   -.178E+03 -.467E+01 -.278E+03   0.172E+03 -.149E+02 0.300E+03   0.608E+01 0.196E+02 -.216E+02
   -.194E+03 0.797E+02 -.461E+03   0.204E+03 -.756E+02 0.486E+03   -.947E+01 -.409E+01 -.253E+02
   0.132E+03 -.234E+03 -.782E+02   -.136E+03 0.247E+03 0.578E+02   0.335E+01 -.135E+02 0.204E+02
   0.134E+03 -.310E+03 -.211E+03   -.138E+03 0.329E+03 0.203E+03   0.388E+01 -.193E+02 0.817E+01
   0.129E+03 0.287E+03 -.701E+02   -.129E+03 -.305E+03 0.442E+02   -.239E+00 0.182E+02 0.260E+02
   -.435E+03 0.464E+02 0.772E+02   0.455E+03 -.519E+02 -.852E+02   -.201E+02 0.558E+01 0.796E+01
   0.181E+03 0.337E+03 -.253E+02   -.187E+03 -.360E+03 0.102E+01   0.608E+01 0.229E+02 0.243E+02
   0.449E+02 0.125E+03 0.243E+01   -.427E+02 -.136E+03 -.275E+02   -.214E+01 0.114E+02 0.252E+02
   -.391E+03 0.872E+02 -.732E+02   0.417E+03 -.957E+02 0.553E+02   -.267E+02 0.856E+01 0.179E+02
   -.486E+03 0.170E+03 0.595E+02   0.506E+03 -.182E+03 -.649E+02   -.203E+02 0.120E+02 0.546E+01
   0.353E+03 -.390E+03 -.196E+03   -.377E+03 0.404E+03 0.167E+03   0.242E+02 -.137E+02 0.291E+02
   0.451E+03 -.356E+02 -.114E+03   -.471E+03 0.378E+02 0.121E+03   0.200E+02 -.222E+01 -.668E+01
   -.971E+02 0.280E+03 0.190E+03   0.994E+02 -.292E+03 -.182E+03   -.234E+01 0.124E+02 -.769E+01
   0.459E+03 -.200E+02 -.135E+03   -.476E+03 0.278E+02 0.144E+03   0.167E+02 -.779E+01 -.952E+01
   0.336E+03 -.398E+02 0.798E+02   -.356E+03 0.402E+02 -.607E+02   0.200E+02 -.408E+00 -.192E+02
   -.138E+03 0.227E+03 0.115E+03   0.139E+03 -.241E+03 -.950E+02   -.130E+01 0.135E+02 -.205E+02
   -.136E+03 0.304E+03 0.200E+03   0.142E+03 -.319E+03 -.193E+03   -.595E+01 0.153E+02 -.743E+01
   -.166E+03 -.322E+03 0.560E+01   0.171E+03 0.346E+03 0.189E+02   -.456E+01 -.237E+02 -.245E+02
   -.789E+02 -.270E+03 0.448E+02   0.795E+02 0.295E+03 -.229E+02   -.605E+00 -.253E+02 -.220E+02
   -.252E+03 -.308E+03 -.593E+02   0.240E+03 0.322E+03 0.806E+02   0.117E+02 -.139E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   0.191E+02 0.290E+01 0.330E+02   0.142E-12 0.125E-11 0.355E-12   -.191E+02 -.336E+01 -.329E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07221      6.40326      3.66395         0.008025     -0.054796      0.013005
      1.42824      5.22411     11.28275        -0.007285      0.011542     -0.001035
      8.39124      1.27175      6.34630         0.006086     -0.006018      0.003713
     -1.61239     10.64541      8.13569         0.000015      0.001973     -0.003321
      3.75267      6.65618      1.72248         0.023615     -0.009033      0.026302
     -3.13242      7.95032      8.01574         0.004829     -0.012108     -0.004968
      3.80376      4.08413      3.33219        -0.013775     -0.020533     -0.036665
      2.99496      7.83896     11.33632        -0.001618      0.002619     -0.008507
      9.92576      3.87814      6.40392         0.004589     -0.000888      0.001675
     -3.80142     11.82506     13.06806        -0.011519      0.002235     -0.000616
     -1.64359      2.73952     12.98180        -0.001649      0.006126      0.012119
      5.30931      9.22171     12.94221        -0.003491      0.000818      0.022435
      8.48183      9.14906      1.56412        -0.019168      0.008503      0.005729
      1.56048      2.75733      1.47188        -0.000362      0.025411     -0.036243
      3.81469     11.82943      1.58156         0.032283     -0.002457      0.016123
     -1.59441      5.27064      8.15067         0.001664      0.003673      0.006004
      3.06760      7.83785      8.22122         0.008190      0.002253     -0.000453
     10.10702      3.84964      3.35757         0.021180      0.010493     -0.013431
      5.32239      1.37228      3.28809         0.003498      0.009302     -0.004343
      1.46138     10.58589     11.22564        -0.000610     -0.004495      0.010346
     -3.21224      8.00235     11.14828        -0.026403     -0.003821     -0.009130
      8.35548      6.63915      6.21697         0.000127     -0.012783     -0.002196
      3.79943      4.15407      6.48797        -0.012585     -0.005269     -0.002872
     -1.48102      2.63515      1.63288        -0.032672      0.034253     -0.011554
     -1.60425     10.72418     11.24747        -0.034733      0.009993      0.019065
     -1.58873      5.29277     11.33534         0.007851     -0.028940     -0.013627
      5.32422      1.33387      6.40052         0.001507      0.003214      0.015574
      5.43595      9.16816      1.61281        -0.025951      0.000945     -0.005546
      5.30495      6.81158      6.53006         0.002964      0.004432      0.025899
     -3.71981     11.78700      1.54937        -0.005466      0.028262     -0.025000
      1.46751      5.15585      8.12731        -0.016751      0.012401     -0.013561
      1.44346     10.59110      8.10402         0.017256     -0.054429     -0.057782
      8.39836      1.26711      3.20386        -0.041239      0.002211      0.001972
      8.35427      9.20454     12.89656         0.021128      0.020318     -0.005032
      8.54391      6.56821      3.00433         0.020257     -0.007298      0.000205
     10.56867      0.11809     12.88697         0.014840      0.007280      0.006499
      1.41001      2.75292     12.92149         0.002296      0.000576      0.017342
     11.83769      1.25636      1.82849         0.021817      0.022924      0.008495
     -2.06448      9.30733     11.49470        -0.004751      0.012414     -0.001789
     -0.09580      5.48263     11.80465        -0.013392      0.010488      0.016749
     -1.88400      6.94424      7.92699         0.006488      0.011958      0.012853
      1.93199      6.56403      7.78769         0.006479     -0.005983     -0.026930
      6.82350      1.50397      6.77056        -0.004757     -0.007531      0.009462
      4.81976     10.89570     12.73297        -0.001976      0.019995     -0.038994
      6.83557      9.35920      2.17321         0.008381     -0.000549      0.015576
     -4.96935     10.59324     12.72306        -0.013036     -0.004451     -0.004919
      8.83630      2.68444      2.89731        -0.001498      0.026630     -0.013610
      4.86500      5.41551      7.03345        -0.006408     -0.000378      0.020920
      5.01149      3.04075      3.19347         0.009665     -0.002359     -0.002128
      1.81829      8.94014     11.40193        -0.002890      0.008296      0.003158
     -0.05168     10.38257      7.70692        -0.002408     -0.009356     -0.019942
      8.74944      4.96987      6.31782        -0.004741     -0.028593     -0.027945
     -0.00056      2.38086     12.48113        -0.003428     -0.007919     -0.020576
      2.07875      1.08601      1.42131         0.005695     -0.001144     -0.008618
      7.28516      6.16216      2.23495         0.016348     -0.052622     -0.009254
     11.43117      3.69069      2.25814         0.016714     -0.002293     -0.017134
     -2.50243     11.74812     11.91454         0.006286     -0.001705     -0.018844
     -2.18148      4.18135     12.18611        -0.003776      0.009477      0.006253
     11.07419      4.22163      7.43743        -0.022187      0.005329     -0.000347
      4.47687      7.88652      7.23318         0.030907     -0.005310     -0.013235
      4.76699      0.22873      7.32674        -0.014024     -0.006486     -0.005300
      4.18607      8.11681     12.35323        -0.009372      0.000619      0.004707
      4.82839      7.87225      2.25209         0.002124     -0.020876     -0.008929
      4.26034      0.33156      2.42303         0.002992      0.005179      0.007016
     -4.26374      7.66687      6.92460         0.012297     -0.018614     -0.011884
      1.96194      3.83246     11.94937         0.001364     -0.014028     -0.024866
      2.57947      3.77745      2.36076         0.035680      0.008854     -0.001472
      2.49003     11.64585     12.11520        -0.016053      0.008117      0.009960
      9.20303      7.81763      2.42012        -0.014431     -0.018054      0.005991
      1.98906     11.66114      7.12313         0.005856     -0.011636      0.005038
      2.42059      4.11085      7.57158        -0.006308     -0.014047      0.011010
     -4.51536      8.16283     12.29070        -0.014863      0.001514      0.004161
      9.28583      0.23085      2.54001         0.000248     -0.000242      0.003341
     -0.04838      2.77645      2.11411         0.051057      0.012724      0.005981
     -0.18134     10.94133     11.70184         0.004507     -0.005544      0.019852
     -2.31457      6.58048     11.62639        -0.013807      0.022560     -0.002158
      0.06297      4.90601      7.64431         0.009941      0.002169     -0.010076
      2.18269      9.32062      7.84383        -0.023033      0.032093      0.001812
      4.60629      2.60179      6.72712         0.013785     -0.008675      0.025748
      6.93977      9.04915     12.35830        -0.008736      0.000261     -0.005120
      4.52344     10.30628      2.01712         0.013370     -0.001250      0.038568
      2.34309      1.57831     12.77096        -0.008212      0.007173      0.005390
      9.58753      5.48114      3.08349         0.022159      0.019933      0.023129
      6.77518      7.00403      6.87572        -0.003012     -0.019997      0.021423
      6.96265      1.02455      2.79235         0.028766      0.017068     -0.002066
     -2.52892      9.46977      7.67223        -0.019162     -0.017474     -0.008780
      2.34237      6.39652     11.79227         0.014608      0.012519      0.025684
      4.43371      5.55016      2.75145         0.014574      0.002594      0.022510
     11.09074      1.49177     12.48766        -0.007870      0.003308     -0.004756
     -4.37374     10.50311      2.03390        -0.028175      0.011507      0.012199
      9.23588      2.45196      6.92576         0.009230      0.003073      0.012892
     -1.56297      2.92567      0.13926         0.018745      0.000969      0.007125
     -1.66688     11.02495      9.71064         0.007017      0.002085     -0.005198
     -1.55943      4.90912      9.88469         0.009036     -0.006751      0.018781
      3.52505      7.69230      9.83846        -0.008335      0.000113      0.009091
      5.20754      0.85582      4.97683         0.003213     -0.000420      0.004760
      5.47727      8.94038      0.12764        -0.012856      0.043547      0.025870
     -3.11987     11.58727      0.15000         0.001835      0.008880     -0.006002
     10.53073      3.52759      4.95844         0.014287     -0.011899     -0.000231
      5.01640      6.96119      5.04096         0.028704     -0.040296     -0.013482
     -3.69822      8.03310      9.52330        -0.031047      0.002038     -0.008026
      1.48034      4.97831      9.68721        -0.019790      0.025443     -0.017904
      3.36714      4.31048      4.84528        -0.026064     -0.028596      0.014295
     10.13818      0.10881     14.36331         0.019379     -0.017735     -0.004485
      8.38272      8.92582     14.40047        -0.001116      0.001295     -0.003458
      8.49342      1.00374      4.75089        -0.000468      0.005356     -0.003407
      1.53452     11.10567      9.51793        -0.016622      0.010288      0.022720
      1.42487      3.32880     14.32638        -0.010753      0.007980     -0.033428
      7.97000      6.89628      4.43492        -0.021122      0.000080     -0.005348
 -----------------------------------------------------------------------------------
    total drift:                                0.022992     -0.458808      0.094112


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.00717459 eV

  energy  without entropy=    -1007.00717459  energy(sigma->0) =    -1007.00717459
 
 d Force = 0.3005609E-04[ 0.290E-04, 0.311E-04]  d Energy =-0.4335157E-04 0.734E-04
 d Force = 0.2490878E+00[ 0.249E+00, 0.249E+00]  d Ewald  = 0.2309717E+00 0.181E-01


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


    POTLOK:  cpu time      2.3646: real time      2.3747


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


 stress matrix after NEB project (eV)
      0.16590      0.03125      0.17782
      0.02833      0.05183     -0.13875
      0.18048     -0.13849     -0.11813
  FORCES: max atom, RMS     0.081234    0.027911
  FORCE total and by dimension    0.291399    0.057782
  Stress total and by dimension    0.385446    0.180484


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


    WAVPRE:  cpu time      0.0196: real time      0.1000
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45392.27 KBytes
  max/ min on nodes  :       1646.17        979.70

    ORTHCH:  cpu time      0.1684: real time      0.1688
    POTLOK:  cpu time      2.3067: real time      2.3132
    EDDIAG:  cpu time      0.5160: real time      0.5174
     LOOP+:  cpu time     37.8081: real time     38.0055


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




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


    TRIAL :  cpu time      3.0573: real time      3.0660
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0650: real time      3.0737

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.2508142E-04  (-0.2253710E-03)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1651145 magnetization       0.6357244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16042749
  Ewald energy   TEWEN  =     -3166.22597944
  -Hartree energ DENC   =    -66289.62116060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.35668503
  PAW double counting   =     84512.36534445   -91949.39209631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.92725861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00719638 eV

  energy without entropy =    -1007.00719638  energy(sigma->0) =    -1007.00719638


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




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


    TRIAL :  cpu time      2.5336: real time      2.5410
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5349: real time      2.5424

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.1093537E-04  (-0.1093653E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1651145 magnetization       0.6357244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16042749
  Ewald energy   TEWEN  =     -3166.22597944
  -Hartree energ DENC   =    -66289.62116060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.35668503
  PAW double counting   =     84512.36534445   -91949.39209631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.92726954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00720732 eV

  energy without entropy =    -1007.00720732  energy(sigma->0) =    -1007.00720732


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




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


    TRIAL :  cpu time      2.0207: real time      2.0264
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0218: real time      2.0277

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.5115289E-06  (-0.5112142E-06)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1651145 magnetization       0.6357244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16042749
  Ewald energy   TEWEN  =     -3166.22597944
  -Hartree energ DENC   =    -66289.62116060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.35668503
  PAW double counting   =     84512.36534445   -91949.39209631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.92727005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00720783 eV

  energy without entropy =    -1007.00720783  energy(sigma->0) =    -1007.00720783


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




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


    TRIAL :  cpu time      1.7112: real time      1.7159
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7125: real time      1.7172

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.1774170E-06  (-0.1762359E-06)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1651145 magnetization       0.6357244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16042749
  Ewald energy   TEWEN  =     -3166.22597944
  -Hartree energ DENC   =    -66289.62116060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.35668503
  PAW double counting   =     84512.36534445   -91949.39209631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.92727023
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00720801 eV

  energy without entropy =    -1007.00720801  energy(sigma->0) =    -1007.00720801


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




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


    TRIAL :  cpu time      1.6715: real time      1.6764
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      1.8377: real time      1.8432

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.9530049E-07  (-0.9525768E-07)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1671072 magnetization       0.6360649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16042749
  Ewald energy   TEWEN  =     -3166.22597944
  -Hartree energ DENC   =    -66289.62116060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.35668503
  PAW double counting   =     84512.36534445   -91949.39209631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.92727033
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00720810 eV

  energy without entropy =    -1007.00720810  energy(sigma->0) =    -1007.00720810


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




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


    POTLOK:  cpu time      0.4790: real time      0.4804
    SETDIJ:  cpu time      1.8043: real time      1.8093
    TRIAL :  cpu time      1.9077: real time      1.9133
    CORREC:  cpu time      3.2478: real time      3.2569
    CHARGE:  cpu time      0.1620: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.6020: real time      7.6239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2337759E-04  (-0.1557961E-05)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1673215 magnetization       0.6360838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16042749
  Ewald energy   TEWEN  =     -3166.22597944
  -Hartree energ DENC   =    -66290.28609501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.40806274
  PAW double counting   =     84509.29015116   -91946.30589939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.32469388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00718473 eV

  energy without entropy =    -1007.00718473  energy(sigma->0) =    -1007.00718473


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




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


    POTLOK:  cpu time      0.4615: real time      0.4625
    SETDIJ:  cpu time      1.9041: real time      1.9094
    TRIAL :  cpu time      1.9583: real time      1.9641
    CORREC:  cpu time      3.2581: real time      3.2675
    EDDIAG:  cpu time      0.5022: real time      0.5035
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      8.2374: real time      8.2613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1160151E-05  (-0.1281946E-05)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1671205 magnetization       0.6360927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       965.16042749
  Ewald energy   TEWEN  =     -3166.22597944
  -Hartree energ DENC   =    -66290.31261301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.40802854
  PAW double counting   =     84509.41998223   -91946.46726617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.26660711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00718589 eV

  energy without entropy =    -1007.00718589  energy(sigma->0) =    -1007.00718589


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


  average scaling for gradient   0.8776


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0614       2 -53.7780       3 -54.1684       4 -54.1604       5 -53.1856
       6 -51.7915       7 -52.3180       8 -51.8269       9 -51.6390      10-106.0033
      11-105.8627      12-105.3435      13-105.9375      14-105.5425      15-106.0853
      16-104.6896      17-105.2788      18-105.2504      19-105.7724      20-105.6185
      21-105.4331      22-104.8512      23-105.5058      24 -84.8605      25 -85.4838
      26 -85.1520      27 -86.0077      28 -85.4670      29 -84.1970      30 -85.0673
      31 -85.1404      32 -85.9860      33 -85.5818      34 -84.9018      35 -84.7515
      36 -84.9930      37 -85.4636      38-125.3006      39-125.4987      40-126.1732
      41-123.4944      42-125.2501      43-126.7911      44-125.1733      45-125.6140
      46-125.2765      47-125.5257      48-124.7326      49-124.2621      50-123.9218
      51-126.7879      52-123.5431      53-125.6024      54-125.3299      55-124.6319
      56-125.0161      57-125.5972      58-125.3296      59-123.4240      60-124.6383
      61-126.6892      62-123.7828      63-126.3558      64-125.3995      65-123.5136
      66-126.2717      67-124.1943      68-125.2352      69-125.1694      70-126.6884
      71-125.1974      72-125.0669      73-125.6859      74-125.0877      75-125.4936
      76-125.2931      77-124.9878      78-125.7785      79-125.8669      80-125.0459
      81-125.6853      82-125.6827      83-125.1959      84-124.5223      85-125.5766
      86-125.1072      87-124.9443      88-125.9397      89-125.2440      90-125.3009
      91-125.0177      92-125.2686      93-126.5591      94-125.0885      95-123.6782
      96-125.9177      97-125.5313      98-125.3457      99-123.5511     100-124.3746
     101-123.6860     102-126.2438     103-124.0314     104-125.3729     105-125.2794
     106-126.6243     107-125.8785     108-125.5010     109-125.5361
 
 
 
 E-fermi :  -1.5406     XC(G=0):  -6.4956     alpha+bet : -5.9296

 Fermi energy:        -1.5406085285

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1161      1.00000
      2    -140.1068      1.00000
      3    -139.7261      1.00000
      4    -139.1149      1.00000
      5    -138.2525      1.00000
      6    -137.7589      1.00000
      7    -137.7307      1.00000
      8    -137.5723      1.00000
      9    -118.1264      1.00000
     10    -106.9099      1.00000
     11    -106.8272      1.00000
     12    -106.7620      1.00000
     13    -106.6860      1.00000
     14    -106.5941      1.00000
     15    -106.4444      1.00000
     16    -106.3654      1.00000
     17    -106.3317      1.00000
     18    -106.2572      1.00000
     19    -106.1635      1.00000
     20    -106.1042      1.00000
     21    -106.0734      1.00000
     22    -105.6767      1.00000
     23    -105.5134      1.00000
     24     -94.3674      1.00000
     25     -94.3554      1.00000
     26     -94.3493      1.00000
     27     -94.3411      1.00000
     28     -94.2839      1.00000
     29     -94.2770      1.00000
     30     -93.9636      1.00000
     31     -93.9582      1.00000
     32     -93.9059      1.00000
     33     -93.4191      1.00000
     34     -93.3253      1.00000
     35     -93.2217      1.00000
     36     -92.5129      1.00000
     37     -92.4518      1.00000
     38     -92.4329      1.00000
     39     -92.0040      1.00000
     40     -91.9897      1.00000
     41     -91.9633      1.00000
     42     -91.9523      1.00000
     43     -91.9295      1.00000
     44     -91.9184      1.00000
     45     -91.8288      1.00000
     46     -91.7684      1.00000
     47     -91.7615      1.00000
     48     -74.6297      1.00000
     49     -74.1183      1.00000
     50     -73.1391      1.00000
     51     -66.6500      1.00000
     52     -66.6388      1.00000
     53     -66.6274      1.00000
     54     -66.5682      1.00000
     55     -66.5547      1.00000
     56     -66.5457      1.00000
     57     -66.5035      1.00000
     58     -66.4960      1.00000
     59     -66.4741      1.00000
     60     -66.4294      1.00000
     61     -66.4176      1.00000
     62     -66.3982      1.00000
     63     -66.3488      1.00000
     64     -66.3258      1.00000
     65     -66.2956      1.00000
     66     -66.2020      1.00000
     67     -66.1729      1.00000
     68     -66.1412      1.00000
     69     -66.1201      1.00000
     70     -66.0973      1.00000
     71     -66.0909      1.00000
     72     -66.0659      1.00000
     73     -66.0590      1.00000
     74     -66.0292      1.00000
     75     -66.0157      1.00000
     76     -65.9942      1.00000
     77     -65.9473      1.00000
     78     -65.9312      1.00000
     79     -65.8960      1.00000
     80     -65.8645      1.00000
     81     -65.8515      1.00000
     82     -65.8315      1.00000
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    520       9.4904      0.00000
 Fermi energy:        -1.5406085285

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1161      1.00000
      2    -140.1068      1.00000
      3    -139.7261      1.00000
      4    -139.1141      1.00000
      5    -138.2524      1.00000
      6    -137.7589      1.00000
      7    -137.7307      1.00000
      8    -137.5723      1.00000
      9    -116.8602      1.00000
     10    -106.9099      1.00000
     11    -106.8272      1.00000
     12    -106.7620      1.00000
     13    -106.6860      1.00000
     14    -106.5941      1.00000
     15    -106.4444      1.00000
     16    -106.3654      1.00000
     17    -106.3317      1.00000
     18    -106.2572      1.00000
     19    -106.1635      1.00000
     20    -106.1042      1.00000
     21    -106.0734      1.00000
     22    -105.6765      1.00000
     23    -105.5134      1.00000
     24     -94.3674      1.00000
     25     -94.3554      1.00000
     26     -94.3493      1.00000
     27     -94.3411      1.00000
     28     -94.2839      1.00000
     29     -94.2770      1.00000
     30     -93.9636      1.00000
     31     -93.9582      1.00000
     32     -93.9059      1.00000
     33     -93.4187      1.00000
     34     -93.3245      1.00000
     35     -93.2198      1.00000
     36     -92.5130      1.00000
     37     -92.4518      1.00000
     38     -92.4329      1.00000
     39     -92.0040      1.00000
     40     -91.9897      1.00000
     41     -91.9633      1.00000
     42     -91.9523      1.00000
     43     -91.9295      1.00000
     44     -91.9183      1.00000
     45     -91.8288      1.00000
     46     -91.7684      1.00000
     47     -91.7615      1.00000
     48     -72.8041      1.00000
     49     -72.7454      1.00000
     50     -72.7037      1.00000
     51     -66.6500      1.00000
     52     -66.6388      1.00000
     53     -66.6274      1.00000
     54     -66.5682      1.00000
     55     -66.5547      1.00000
     56     -66.5457      1.00000
     57     -66.5035      1.00000
     58     -66.4960      1.00000
     59     -66.4741      1.00000
     60     -66.4294      1.00000
     61     -66.4176      1.00000
     62     -66.3982      1.00000
     63     -66.3488      1.00000
     64     -66.3258      1.00000
     65     -66.2956      1.00000
     66     -66.2020      1.00000
     67     -66.1729      1.00000
     68     -66.1412      1.00000
     69     -66.1201      1.00000
     70     -66.0972      1.00000
     71     -66.0909      1.00000
     72     -66.0658      1.00000
     73     -66.0590      1.00000
     74     -66.0292      1.00000
     75     -66.0157      1.00000
     76     -65.9942      1.00000
     77     -65.9473      1.00000
     78     -65.9312      1.00000
     79     -65.8960      1.00000
     80     -65.8645      1.00000
     81     -65.8515      1.00000
     82     -65.8314      1.00000
     83     -65.8266      1.00000
     84     -65.8136      1.00000
     85     -65.7997      1.00000
     86     -65.7657      1.00000
     87     -65.4535      1.00000
     88     -65.3917      1.00000
     89     -65.3670      1.00000
     90     -65.2824      1.00000
     91     -65.2414      1.00000
     92     -65.1996      1.00000
     93     -25.6021      1.00000
     94     -25.2718      1.00000
     95     -24.9452      1.00000
     96     -24.9175      1.00000
     97     -24.8726      1.00000
     98     -24.8502      1.00000
     99     -24.5883      1.00000
    100     -24.4257      1.00000
    101     -24.3562      1.00000
    102     -24.2700      1.00000
    103     -24.1925      1.00000
    104     -24.1472      1.00000
    105     -24.1030      1.00000
    106     -23.8562      1.00000
    107     -23.5527      1.00000
    108     -23.2692      1.00000
    109     -23.2317      1.00000
    110     -23.0940      1.00000
    111     -22.9691      1.00000
    112     -22.8517      1.00000
    113     -22.8466      1.00000
    114     -22.8024      1.00000
    115     -22.6200      1.00000
    116     -22.5391      1.00000
    117     -22.5222      1.00000
    118     -22.4046      1.00000
    119     -22.4023      1.00000
    120     -22.3670      1.00000
    121     -22.3448      1.00000
    122     -22.2600      1.00000
    123     -22.2451      1.00000
    124     -22.2246      1.00000
    125     -22.2027      1.00000
    126     -22.1806      1.00000
    127     -22.1613      1.00000
    128     -21.9860      1.00000
    129     -21.9716      1.00000
    130     -21.9577      1.00000
    131     -21.9372      1.00000
    132     -21.9262      1.00000
    133     -21.9131      1.00000
    134     -21.8758      1.00000
    135     -21.8746      1.00000
    136     -21.8655      1.00000
    137     -21.8548      1.00000
    138     -21.8153      1.00000
    139     -21.8105      1.00000
    140     -21.7815      1.00000
    141     -21.7692      1.00000
    142     -21.7477      1.00000
    143     -21.7204      1.00000
    144     -21.7104      1.00000
    145     -21.6937      1.00000
    146     -21.6704      1.00000
    147     -21.6514      1.00000
    148     -21.6267      1.00000
    149     -21.2433      1.00000
    150     -21.2114      1.00000
    151     -21.1123      1.00000
    152     -21.0481      1.00000
    153     -20.8421      1.00000
    154     -20.6800      1.00000
    155     -20.5135      1.00000
    156     -20.4005      1.00000
    157     -20.3723      1.00000
    158     -20.2403      1.00000
    159     -20.0103      1.00000
    160     -19.8984      1.00000
    161     -19.7781      1.00000
    162     -19.7404      1.00000
    163     -19.6644      1.00000
    164     -19.5268      1.00000
    165     -14.0228      1.00000
    166     -13.2285      1.00000
    167     -13.1597      1.00000
    168     -12.9335      1.00000
    169     -12.6418      1.00000
    170     -12.4356      1.00000
    171     -12.1280      1.00000
    172     -12.0457      1.00000
    173     -11.8239      1.00000
    174     -11.8011      1.00000
    175     -11.7371      1.00000
    176     -11.4965      1.00000
    177     -11.4121      1.00000
    178     -11.0794      1.00000
    179     -10.8695      1.00000
    180     -10.7251      1.00000
    181     -10.6724      1.00000
    182     -10.6177      1.00000
    183     -10.5096      1.00000
    184     -10.3653      1.00000
    185     -10.2093      1.00000
    186     -10.1627      1.00000
    187     -10.0469      1.00000
    188     -10.0304      1.00000
    189     -10.0021      1.00000
    190      -9.8711      1.00000
    191      -9.8093      1.00000
    192      -9.7731      1.00000
    193      -9.6351      1.00000
    194      -9.5755      1.00000
    195      -9.5000      1.00000
    196      -9.3633      1.00000
    197      -9.3459      1.00000
    198      -9.2703      1.00000
    199      -9.1978      1.00000
    200      -9.1788      1.00000
    201      -9.1202      1.00000
    202      -9.0724      1.00000
    203      -9.0091      1.00000
    204      -8.9922      1.00000
    205      -8.9527      1.00000
    206      -8.9209      1.00000
    207      -8.8677      1.00000
    208      -8.8508      1.00000
    209      -8.8257      1.00000
    210      -8.8181      1.00000
    211      -8.7408      1.00000
    212      -8.7088      1.00000
    213      -8.6311      1.00000
    214      -8.5235      1.00000
    215      -8.4945      1.00000
    216      -8.4503      1.00000
    217      -8.4043      1.00000
    218      -8.3178      1.00000
    219      -8.2718      1.00000
    220      -8.2243      1.00000
    221      -8.1470      1.00000
    222      -8.0533      1.00000
    223      -8.0035      1.00000
    224      -7.9162      1.00000
    225      -7.6923      1.00000
    226      -7.5970      1.00000
    227      -7.5160      1.00000
    228      -7.5019      1.00000
    229      -7.3235      1.00000
    230      -7.3066      1.00000
    231      -7.2648      1.00000
    232      -7.2342      1.00000
    233      -7.1147      1.00000
    234      -7.0824      1.00000
    235      -7.0184      1.00000
    236      -6.9335      1.00000
    237      -6.9084      1.00000
    238      -6.8371      1.00000
    239      -6.7839      1.00000
    240      -6.7450      1.00000
    241      -6.6797      1.00000
    242      -6.6179      1.00000
    243      -6.5805      1.00000
    244      -6.5560      1.00000
    245      -6.5362      1.00000
    246      -6.5328      1.00000
    247      -6.5024      1.00000
    248      -6.4551      1.00000
    249      -6.4534      1.00000
    250      -6.4289      1.00000
    251      -6.3994      1.00000
    252      -6.3914      1.00000
    253      -6.3573      1.00000
    254      -6.3479      1.00000
    255      -6.3296      1.00000
    256      -6.3046      1.00000
    257      -6.2679      1.00000
    258      -6.2337      1.00000
    259      -6.1984      1.00000
    260      -6.1900      1.00000
    261      -6.1617      1.00000
    262      -6.0975      1.00000
    263      -6.0786      1.00000
    264      -6.0568      1.00000
    265      -5.9995      1.00000
    266      -5.9554      1.00000
    267      -5.9348      1.00000
    268      -5.9128      1.00000
    269      -5.8355      1.00000
    270      -5.8278      1.00000
    271      -5.8093      1.00000
    272      -5.7793      1.00000
    273      -5.7578      1.00000
    274      -5.7178      1.00000
    275      -5.7029      1.00000
    276      -5.6895      1.00000
    277      -5.6611      1.00000
    278      -5.5045      1.00000
    279      -5.4674      1.00000
    280      -5.4615      1.00000
    281      -5.4263      1.00000
    282      -5.4093      1.00000
    283      -5.3664      1.00000
    284      -5.3306      1.00000
    285      -5.3154      1.00000
    286      -5.3024      1.00000
    287      -5.2486      1.00000
    288      -5.2347      1.00000
    289      -5.2033      1.00000
    290      -5.1948      1.00000
    291      -5.1566      1.00000
    292      -5.1338      1.00000
    293      -5.1056      1.00000
    294      -5.0740      1.00000
    295      -5.0674      1.00000
    296      -5.0591      1.00000
    297      -5.0408      1.00000
    298      -5.0296      1.00000
    299      -5.0268      1.00000
    300      -5.0070      1.00000
    301      -4.9872      1.00000
    302      -4.9604      1.00000
    303      -4.9435      1.00000
    304      -4.9100      1.00000
    305      -4.8827      1.00000
    306      -4.8322      1.00000
    307      -4.7997      1.00000
    308      -4.7583      1.00000
    309      -4.7020      1.00000
    310      -4.6798      1.00000
    311      -4.6630      1.00000
    312      -4.6310      1.00000
    313      -4.6015      1.00000
    314      -4.5309      1.00000
    315      -4.5212      1.00000
    316      -4.5045      1.00000
    317      -4.4878      1.00000
    318      -4.4545      1.00000
    319      -4.4484      1.00000
    320      -4.4349      1.00000
    321      -4.4028      1.00000
    322      -4.3591      1.00000
    323      -4.3159      1.00000
    324      -4.3046      1.00000
    325      -4.2694      1.00000
    326      -4.2575      1.00000
    327      -4.2428      1.00000
    328      -4.2298      1.00000
    329      -4.2150      1.00000
    330      -4.1463      1.00000
    331      -4.1402      1.00000
    332      -4.1036      1.00000
    333      -4.0714      1.00000
    334      -4.0636      1.00000
    335      -4.0426      1.00000
    336      -4.0397      1.00000
    337      -4.0018      1.00000
    338      -3.9939      1.00000
    339      -3.9761      1.00000
    340      -3.9312      1.00000
    341      -3.9201      1.00000
    342      -3.8978      1.00000
    343      -3.8833      1.00000
    344      -3.8399      1.00000
    345      -3.8178      1.00000
    346      -3.8035      1.00000
    347      -3.7502      1.00000
    348      -3.7419      1.00000
    349      -3.7027      1.00000
    350      -3.6618      1.00000
    351      -3.6464      1.00000
    352      -3.6281      1.00000
    353      -3.5998      1.00000
    354      -3.5622      1.00000
    355      -3.5566      1.00000
    356      -3.5427      1.00000
    357      -3.5045      1.00000
    358      -3.4637      1.00000
    359      -3.4409      1.00000
    360      -3.3954      1.00000
    361      -3.3459      1.00000
    362      -3.3429      1.00000
    363      -3.3065      1.00000
    364      -3.2995      1.00000
    365      -3.2925      1.00000
    366      -3.2437      1.00000
    367      -3.2030      1.00000
    368      -3.1343      1.00000
    369      -3.0248      1.00000
    370      -2.9741      1.00000
    371      -2.9223      1.00000
    372      -2.8348      1.00000
    373      -2.8207      1.00000
    374      -2.8086      1.00000
    375      -2.7173      1.00000
    376      -2.6870      1.00000
    377      -2.6536      1.00000
    378      -2.5305      1.00000
    379      -2.5137      1.00000
    380      -2.4925      1.00000
    381      -2.4307      1.00000
    382      -2.3224      1.00000
    383      -2.2159      1.00000
    384      -2.1135      1.00000
    385      -2.0961      1.00000
    386       0.0033      0.00000
    387       1.8938      0.00000
    388       3.3055      0.00000
    389       3.8332      0.00000
    390       4.1192      0.00000
    391       4.1844      0.00000
    392       4.6226      0.00000
    393       4.6821      0.00000
    394       4.8736      0.00000
    395       4.9085      0.00000
    396       4.9494      0.00000
    397       5.0160      0.00000
    398       5.1896      0.00000
    399       5.2957      0.00000
    400       5.4112      0.00000
    401       5.5120      0.00000
    402       5.5357      0.00000
    403       5.5752      0.00000
    404       5.6311      0.00000
    405       5.6406      0.00000
    406       5.6881      0.00000
    407       5.7692      0.00000
    408       5.8279      0.00000
    409       5.8636      0.00000
    410       6.0410      0.00000
    411       6.1105      0.00000
    412       6.2123      0.00000
    413       6.2739      0.00000
    414       6.3574      0.00000
    415       6.3749      0.00000
    416       6.4034      0.00000
    417       6.4360      0.00000
    418       6.4737      0.00000
    419       6.4975      0.00000
    420       6.5502      0.00000
    421       6.5680      0.00000
    422       6.6376      0.00000
    423       6.6878      0.00000
    424       6.7300      0.00000
    425       6.7467      0.00000
    426       6.7976      0.00000
    427       6.8076      0.00000
    428       6.8458      0.00000
    429       6.8740      0.00000
    430       6.8970      0.00000
    431       6.9249      0.00000
    432       6.9520      0.00000
    433       6.9856      0.00000
    434       7.0034      0.00000
    435       7.0259      0.00000
    436       7.0555      0.00000
    437       7.0978      0.00000
    438       7.1215      0.00000
    439       7.1795      0.00000
    440       7.1854      0.00000
    441       7.2064      0.00000
    442       7.2215      0.00000
    443       7.2693      0.00000
    444       7.2974      0.00000
    445       7.3217      0.00000
    446       7.3467      0.00000
    447       7.3639      0.00000
    448       7.3986      0.00000
    449       7.4305      0.00000
    450       7.4517      0.00000
    451       7.5245      0.00000
    452       7.5544      0.00000
    453       7.5572      0.00000
    454       7.5902      0.00000
    455       7.6171      0.00000
    456       7.6489      0.00000
    457       7.6699      0.00000
    458       7.6985      0.00000
    459       7.7354      0.00000
    460       7.7454      0.00000
    461       7.7570      0.00000
    462       7.7874      0.00000
    463       7.8090      0.00000
    464       7.8241      0.00000
    465       7.8352      0.00000
    466       7.8552      0.00000
    467       7.9045      0.00000
    468       7.9544      0.00000
    469       7.9592      0.00000
    470       7.9924      0.00000
    471       8.0217      0.00000
    472       8.0331      0.00000
    473       8.0501      0.00000
    474       8.0770      0.00000
    475       8.1075      0.00000
    476       8.1522      0.00000
    477       8.1844      0.00000
    478       8.2051      0.00000
    479       8.2383      0.00000
    480       8.2758      0.00000
    481       8.2834      0.00000
    482       8.3151      0.00000
    483       8.3244      0.00000
    484       8.3744      0.00000
    485       8.4102      0.00000
    486       8.4247      0.00000
    487       8.4681      0.00000
    488       8.4767      0.00000
    489       8.5451      0.00000
    490       8.5666      0.00000
    491       8.6076      0.00000
    492       8.6413      0.00000
    493       8.6600      0.00000
    494       8.6840      0.00000
    495       8.6988      0.00000
    496       8.7261      0.00000
    497       8.7570      0.00000
    498       8.7962      0.00000
    499       8.8248      0.00000
    500       8.8520      0.00000
    501       8.8869      0.00000
    502       8.9195      0.00000
    503       8.9229      0.00000
    504       8.9727      0.00000
    505       9.0254      0.00000
    506       9.0341      0.00000
    507       9.0512      0.00000
    508       9.0678      0.00000
    509       9.1427      0.00000
    510       9.1811      0.00000
    511       9.2054      0.00000
    512       9.2227      0.00000
    513       9.2437      0.00000
    514       9.2888      0.00000
    515       9.3255      0.00000
    516       9.3403      0.00000
    517       9.3655      0.00000
    518       9.4017      0.00000
    519       9.4184      0.00000
    520       9.4935      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
-79.635  16.905 -16.813   0.058   0.006  -0.018   0.051   0.006
 16.905   3.728  -6.520  -0.007  -0.002   0.001  -0.006  -0.002
-16.813  -6.520  15.655   0.016  -0.002   0.003   0.009  -0.004
  0.058  -0.007   0.016 -75.543  -0.293  -0.062 -65.832  -0.246
  0.006  -0.002  -0.002  -0.293 -76.344   0.237  -0.246 -66.503
 -0.018   0.001   0.003  -0.062   0.237 -76.269  -0.054   0.195
  0.051  -0.006   0.009 -65.832  -0.246  -0.054 -57.420  -0.206
  0.006  -0.002  -0.004  -0.246 -66.503   0.195  -0.206 -57.983
 -0.016   0.000   0.004  -0.054   0.195 -66.441  -0.047   0.160
  0.025  -0.011   0.004   7.044  -0.167  -0.023   3.723  -0.153
  0.007   0.003  -0.004  -0.167   6.595   0.154  -0.153   3.315
 -0.004   0.003  -0.003  -0.023   0.154   6.639  -0.020   0.143
 -0.067   0.009   0.006  -0.024   0.001   0.039  -0.023   0.001
 -0.313   0.073  -0.068   0.005   0.043   0.001   0.004   0.038
 -0.270   0.062  -0.071  -0.022   0.009   0.015  -0.019   0.008
  0.250  -0.069   0.094   0.001  -0.011   0.013   0.001  -0.011
 -0.388   0.088  -0.072  -0.043   0.004  -0.014  -0.038   0.004
  0.060  -0.002  -0.001   0.008  -0.005  -0.030   0.008  -0.004
  0.315  -0.042  -0.030  -0.007  -0.025  -0.005  -0.006  -0.023
  0.265  -0.040  -0.007   0.019  -0.003  -0.011   0.017  -0.004
 -0.265   0.049   0.034  -0.005   0.004  -0.012  -0.004   0.004
  0.393  -0.049  -0.052   0.029  -0.002   0.016   0.026  -0.002
 -0.050  -0.005  -0.011   0.009   0.006   0.020   0.011   0.006
 -0.295  -0.018  -0.057   0.007   0.009   0.006   0.008   0.004
 -0.242  -0.004  -0.054  -0.015  -0.003   0.004  -0.013  -0.003
  0.254   0.007   0.050   0.006   0.007   0.007   0.006   0.006
 -0.366  -0.027  -0.066  -0.015   0.000  -0.009  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.010  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.005   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.003   0.011   0.029  -0.032   0.009   0.027
  0.001   0.000  -0.002  -0.007  -0.034  -0.014  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.003   0.003   0.154   0.075   0.053   0.123   0.064
  0.002   0.003  -0.001  -0.041  -0.041   0.197  -0.029  -0.035
 -0.005  -0.004   0.002   0.085   0.096  -0.060   0.067   0.075
 -0.003  -0.004   0.000  -0.097   0.024  -0.082  -0.078   0.016
 -0.001   0.001  -0.006  -0.060  -0.258   0.206  -0.051  -0.213
 -0.004  -0.001   0.000  -0.013   0.248   0.004  -0.006   0.205
 -0.009  -0.008  -0.004  -0.035   0.018   0.095  -0.030   0.015
 pseudopotential strength for first ion, spin component:           2
-79.546  16.660 -16.633   0.055   0.009  -0.031   0.048   0.008
 16.660   3.727  -6.584  -0.005  -0.003   0.006  -0.004  -0.003
-16.633  -6.584  15.544   0.014   0.002  -0.006   0.008   0.001
  0.055  -0.005   0.014 -75.190   0.038  -0.017 -65.532   0.038
  0.009  -0.003   0.002   0.038 -75.116  -0.052   0.038 -65.457
 -0.031   0.006  -0.006  -0.017  -0.052 -75.148  -0.012  -0.045
  0.048  -0.004   0.008 -65.532   0.038  -0.012 -57.166   0.036
  0.008  -0.003   0.001   0.038 -65.457  -0.045   0.036 -57.095
 -0.027   0.005  -0.005  -0.012  -0.045 -65.479  -0.008  -0.038
  0.022  -0.013   0.003   7.382  -0.039  -0.033   4.013  -0.045
  0.013   0.004  -0.008  -0.039   7.304  -0.018  -0.045   3.924
 -0.020   0.001  -0.004  -0.033  -0.018   7.255  -0.034  -0.015
 -0.015   0.016  -0.017  -0.031  -0.005   0.035  -0.028  -0.004
  0.056   0.015  -0.013   0.006   0.043  -0.005   0.005   0.038
  0.044  -0.002   0.003  -0.019   0.015   0.013  -0.016   0.013
 -0.068   0.016  -0.021  -0.005  -0.028   0.009  -0.004  -0.024
  0.042   0.026  -0.019  -0.041   0.001  -0.021  -0.037   0.001
  0.034  -0.009  -0.031   0.017   0.003  -0.025   0.016   0.003
  0.009  -0.017  -0.126  -0.010  -0.026   0.003  -0.008  -0.024
 -0.012  -0.009  -0.072   0.015  -0.012  -0.010   0.013  -0.011
  0.036   0.004   0.085   0.003   0.023  -0.008   0.003   0.020
  0.044  -0.024  -0.173   0.026   0.001   0.023   0.024   0.000
 -0.050  -0.016   0.016  -0.002  -0.003   0.015   0.001  -0.003
 -0.064  -0.028   0.065   0.012   0.011  -0.003   0.012   0.006
 -0.015  -0.005   0.042  -0.008   0.009   0.002  -0.006   0.008
 -0.017  -0.003  -0.036  -0.003  -0.015   0.004  -0.003  -0.013
 -0.108  -0.043   0.079  -0.010  -0.004  -0.016  -0.005  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.012   0.033
 -0.002   0.001   0.006   0.020  -0.033   0.071   0.020  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.020  -0.044  -0.075  -0.013  -0.039
  0.000   0.000  -0.002  -0.033  -0.093   0.085  -0.026  -0.068
  0.002   0.001  -0.002   0.034   0.090   0.037   0.030   0.066
  0.006  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.018  -0.151  -0.053  -0.025  -0.135
  0.003  -0.002   0.003  -0.074   0.130  -0.217  -0.070   0.113
 -0.004  -0.002  -0.004   0.074  -0.002   0.109   0.066  -0.004
 -0.004  -0.002  -0.003   0.040   0.163   0.259   0.040   0.148
  0.000  -0.002   0.003   0.109   0.319  -0.297   0.099   0.282
 -0.003  -0.003   0.001  -0.154  -0.265  -0.125  -0.133  -0.243
 -0.009  -0.007  -0.004   0.015  -0.021   0.065   0.019  -0.020
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.896   0.002  -0.032  -0.085   0.011   0.034   0.092  -0.010  -0.000  -0.002   0.000  -0.057  -0.126  -0.030   0.009
  0.005   0.002   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.032  -0.001   2.704   0.473  -0.038  -0.751  -0.503   0.043   0.023   0.013  -0.001  -0.069  -0.051  -0.012   0.029
 -0.000  -0.085   0.000   0.473   3.991  -0.684  -0.503  -2.126   0.736   0.013   0.058  -0.019  -0.006   0.058  -0.002   0.013
 -0.001   0.011   0.000  -0.038  -0.684   3.834   0.043   0.737  -1.956  -0.001  -0.019   0.052   0.011  -0.007   0.012  -0.005
 -0.001   0.034   0.000  -0.751  -0.503   0.043   0.804   0.535  -0.049  -0.021  -0.014   0.001   0.075   0.055   0.013  -0.031
  0.000   0.092   0.000  -0.503  -2.126   0.737   0.535   2.271  -0.792  -0.014  -0.059   0.020   0.007  -0.063   0.001  -0.014
  0.001  -0.010  -0.000   0.043   0.736  -1.956  -0.049  -0.792   2.086   0.001   0.020  -0.053  -0.012   0.008  -0.013   0.005
 -0.000  -0.000  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.002   0.000   0.013   0.058  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.019   0.052   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.000   0.001   0.000
  0.000  -0.057  -0.000  -0.069  -0.006   0.011   0.075   0.007  -0.012  -0.003  -0.001   0.000   1.959   0.017   0.085  -0.182
 -0.001  -0.126   0.001  -0.051   0.058  -0.007   0.055  -0.063   0.008  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.056
 -0.001  -0.030   0.001  -0.012  -0.002   0.012   0.013   0.001  -0.013  -0.000   0.000   0.001   0.085  -0.029   1.932   0.215
  0.001   0.009  -0.002   0.029   0.013  -0.005  -0.031  -0.014   0.005   0.001   0.000   0.000  -0.182   0.056   0.215   1.566
 -0.001  -0.179   0.001  -0.060   0.017   0.041   0.066  -0.019  -0.044  -0.002   0.001   0.001  -0.008  -0.016  -0.002  -0.009
 -0.001  -0.005   0.000   0.028   0.027  -0.007  -0.030  -0.029   0.008   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000   0.000  -0.038   0.023  -0.000   0.042  -0.025   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.037   0.000  -0.012  -0.021   0.010   0.013   0.023  -0.012  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.023
  0.001  -0.072  -0.000   0.020   0.015   0.007  -0.022  -0.017  -0.008   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.027  -0.015  -0.004   0.030   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000   0.000  -0.005   0.003   0.000   0.005  -0.003   0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.003  -0.001  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.003  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000   0.002   0.000  -0.043  -0.033  -0.008   0.033   0.033   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.021   0.036  -0.065  -0.018  -0.039   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.002   0.002   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.008  -0.016  -0.009  -0.009   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.008  -0.000   0.023   0.109  -0.065  -0.022  -0.104   0.062   0.001   0.003  -0.002   0.000  -0.002   0.001   0.003
 -0.000  -0.003  -0.000  -0.008  -0.086   0.034   0.015   0.079  -0.033  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.004   0.007  -0.040   0.006  -0.009   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000   0.003  -0.003  -0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.006  -0.002  -0.007   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.045  -0.001  -0.018  -0.012  -0.001   0.019   0.013   0.002  -0.001  -0.000  -0.000   0.068  -0.010  -0.072   0.162
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.018   0.000   0.007   0.003  -0.002  -0.002  -0.001   0.000   0.001   0.001  -0.000  -0.012   0.007   0.018  -0.034
 -0.000  -0.012   0.000   0.003   0.005  -0.001  -0.001   0.009  -0.005   0.001   0.002  -0.001  -0.017   0.000   0.017  -0.040
 -0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.000  -0.005   0.012  -0.000  -0.001   0.002  -0.008  -0.002   0.005  -0.014
 -0.000   0.019  -0.000  -0.002  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.013  -0.008  -0.019   0.037
  0.000   0.013  -0.000  -0.001   0.009  -0.005  -0.002  -0.026   0.013  -0.000  -0.000  -0.000   0.018  -0.001  -0.019   0.043
  0.000   0.002  -0.000   0.000  -0.005   0.012   0.001   0.013  -0.024  -0.000  -0.000  -0.000   0.009   0.002  -0.006   0.016
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.068  -0.000  -0.012  -0.017  -0.008   0.013   0.018   0.009  -0.000  -0.001  -0.000   0.075  -0.017  -0.085   0.185
 -0.000  -0.010   0.000   0.007   0.000  -0.002  -0.008  -0.001   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.045
 -0.000  -0.072   0.001   0.018   0.017   0.005  -0.019  -0.019  -0.006   0.001   0.001   0.000  -0.085   0.021   0.097  -0.211
  0.000   0.162  -0.001  -0.034  -0.040  -0.014   0.037   0.043   0.016  -0.001  -0.001  -0.001   0.185  -0.045  -0.211   0.463
  0.000   0.015   0.000   0.005  -0.004  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.010   0.000  -0.010   0.024
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.031
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.005   0.007   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001  -0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.001   0.002
  0.000  -0.000   0.000   0.005   0.001  -0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.004  -0.003  -0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.006  -0.005   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0065: real time      0.0065
    FORNL :  cpu time      0.2741: real time      0.2747
    STRESS:  cpu time      2.9001: real time      2.9083
    FORCOR:  cpu time      0.4186: real time      0.4199
    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   965.16043   965.16043   965.16043
  Ewald   -1043.33384   273.77285 -2397.00485  3042.07898 -1992.20980  2398.64551
  Hartree 21947.75030 23422.94299 20919.55984  2757.80132 -1861.06492  2251.93222
  E(xc)   -4578.43551 -4577.96583 -4577.25445     0.28746    -0.18727     0.50844
  Local  -36250.78535-39078.46817-33889.22134 -5800.23675  3861.61871 -4659.25963
  n-local   447.90467   445.30470   434.47345    -3.50104     8.64383     0.71526
  augment  3755.83980  3767.96378  3759.87364    -0.03348    -3.90850     4.25252
  Kinetic 14756.36964 14781.62565 14784.57762     3.63755   -13.04586     3.37893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.47014     0.33640     0.16434     0.03403    -0.15382     0.17326
  in kB       0.31760     0.22725     0.11102     0.02299    -0.10391     0.11704
  external pressure =        0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2371.67
      direct lattice vectors                 reciprocal lattice vectors
    13.787404413  0.052108575 -0.090788078     0.072373242  0.042026090  0.000320189
    -6.854267903 11.803133374  0.081322217    -0.000321435  0.084538619 -0.000292634
    -0.093364338  0.049985063 14.542681837     0.000453614 -0.000210374  0.068766743

  length of vectors
    13.787801791 13.649232917 14.543067435     0.083690984  0.084539737  0.068768561


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.393E+02 -.137E+03 0.426E+02   0.363E+02 0.138E+03 -.401E+02   0.295E+01 -.985E+00 -.249E+01
   -.171E+03 0.188E+03 -.132E+03   0.175E+03 -.181E+03 0.134E+03   -.356E+01 -.674E+01 -.277E+01
   -.248E+03 0.206E+03 -.163E+03   0.253E+03 -.197E+03 0.166E+03   -.498E+01 -.861E+01 -.344E+01
   0.248E+03 -.142E+03 0.133E+03   -.253E+03 0.135E+03 -.135E+03   0.532E+01 0.744E+01 0.128E+01
   0.866E+03 -.165E+03 0.623E+03   -.884E+03 0.163E+03 -.638E+03   0.180E+02 0.220E+01 0.150E+02
   0.243E+03 -.169E+03 0.190E+03   -.245E+03 0.161E+03 -.188E+03   0.157E+01 0.797E+01 -.153E+01
   0.374E+03 0.984E+02 0.130E+03   -.377E+03 -.105E+03 -.127E+03   0.300E+01 0.704E+01 -.302E+01
   -.231E+03 0.793E+02 -.207E+03   0.235E+03 -.745E+02 0.203E+03   -.332E+01 -.486E+01 0.343E+01
   -.278E+03 0.151E+03 -.287E+03   0.282E+03 -.145E+03 0.285E+03   -.441E+01 -.641E+01 0.273E+01
   -.203E+03 -.120E+03 0.152E+03   0.202E+03 0.118E+03 -.151E+03   0.955E+00 0.209E+01 -.119E+01
   0.281E+03 -.495E+02 0.169E+03   -.281E+03 0.491E+02 -.168E+03   0.523E+00 0.408E+00 -.152E+01
   -.119E+03 0.118E+03 0.247E+03   0.114E+03 -.121E+03 -.248E+03   0.492E+01 0.364E+01 0.169E+01
   -.311E+03 -.256E+02 -.922E+02   0.313E+03 0.251E+02 0.921E+02   -.168E+01 0.529E+00 0.918E-01
   0.950E+02 -.132E+03 -.132E+03   -.926E+02 0.134E+03 0.136E+03   -.245E+01 -.235E+01 -.337E+01
   0.214E+03 0.101E+03 -.116E+03   -.211E+03 -.992E+02 0.115E+03   -.258E+01 -.221E+01 0.110E+01
   -.940E+02 0.273E+03 0.156E+03   0.875E+02 -.271E+03 -.159E+03   0.654E+01 -.227E+01 0.235E+01
   -.175E+03 -.193E+03 0.202E+03   0.181E+03 0.191E+03 -.195E+03   -.566E+01 0.278E+01 -.721E+01
   -.283E+03 -.967E+02 0.275E+03   0.287E+03 0.958E+02 -.267E+03   -.392E+01 0.912E+00 -.802E+01
   -.782E+01 0.378E+03 0.239E+03   0.635E+01 -.371E+03 -.239E+03   0.148E+01 -.679E+01 0.639E+00
   0.221E+02 -.331E+03 -.208E+03   -.200E+02 0.324E+03 0.210E+03   -.217E+01 0.763E+01 -.262E+01
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 -----------------------------------------------------------------------------------------------
   0.191E+02 0.287E+01 0.331E+02   -.199E-12 -.148E-11 0.682E-12   -.191E+02 -.335E+01 -.330E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07224      6.40325      3.66405         0.008748     -0.059172      0.018236
      1.42828      5.22419     11.28282        -0.007170      0.009799     -0.000865
      8.39133      1.27175      6.34635         0.006446     -0.002539      0.004121
     -1.61242     10.64546      8.13570         0.001772      0.002451      0.000893
      3.75272      6.65620      1.72253         0.020987     -0.010264      0.026782
     -3.13245      7.95039      8.01579         0.006254     -0.012236     -0.005297
      3.80385      4.08416      3.33226        -0.021260     -0.020958     -0.043325
      2.99500      7.83905     11.33641         0.000515      0.002264     -0.011193
      9.92586      3.87813      6.40393         0.006676      0.000589      0.001251
     -3.80145     11.82518     13.06810        -0.012557      0.001168      0.000749
     -1.64357      2.73951     12.98184        -0.001904      0.009082      0.014389
      5.30936      9.22176     12.94225        -0.004204     -0.002030      0.025598
      8.48189      9.14913      1.56415        -0.020085      0.009706      0.007142
      1.56046      2.75744      1.47182        -0.001452      0.022631     -0.030743
      3.81470     11.82957      1.58157         0.035294     -0.004625      0.019916
     -1.59441      5.27070      8.15072        -0.000068      0.004519      0.005541
      3.06763      7.83791      8.22126         0.011446     -0.001082      0.001951
     10.10715      3.84970      3.35765         0.023331      0.010312     -0.011224
      5.32246      1.37228      3.28813         0.001056      0.012399     -0.003834
      1.46139     10.58596     11.22571         0.000733     -0.004141      0.006785
     -3.21228      8.00239     11.14831        -0.026256     -0.004898     -0.011058
      8.35555      6.63915      6.21699         0.002113     -0.013878     -0.003179
      3.79943      4.15409      6.48807        -0.013660     -0.002606     -0.009873
     -1.48094      2.63518      1.63291        -0.038836      0.038209     -0.012344
     -1.60423     10.72427     11.24751        -0.036790      0.010945      0.019730
     -1.58878      5.29284     11.33541         0.009736     -0.032045     -0.016311
      5.32427      1.33387      6.40056         0.002127      0.004533      0.016150
      5.43599      9.16817      1.61290        -0.026319      0.005172     -0.013607
      5.30500      6.81160      6.53007        -0.000461      0.007211      0.026957
     -3.71983     11.78707      1.54938        -0.005167      0.030698     -0.027256
      1.46755      5.15589      8.12731        -0.018666      0.012732     -0.014394
      1.44344     10.59123      8.10412         0.019900     -0.060505     -0.061811
      8.39847      1.26713      3.20387        -0.047389      0.003420     -0.001174
      8.35432      9.20460     12.89665         0.024087      0.020520     -0.007102
      8.54396      6.56823      3.00434         0.023060     -0.006801      0.000416
     10.56877      0.11809     12.88706         0.014361      0.008302      0.005780
      1.41002      2.75292     12.92154         0.002637      0.001927      0.020301
     11.83784      1.25644      1.82853         0.013865      0.011635      0.011386
     -2.06450      9.30740     11.49475         0.000462      0.016019     -0.005760
     -0.09579      5.48269     11.80475        -0.016051      0.010283      0.013711
     -1.88398      6.94430      7.92704         0.002871      0.017695      0.014524
      1.93202      6.56410      7.78770         0.005784     -0.015902     -0.027721
      6.82359      1.50396      6.77062        -0.013384     -0.007265      0.008549
      4.81981     10.89581     12.73299        -0.005117      0.017640     -0.040751
      6.83552      9.35927      2.17322         0.041238      0.000296      0.022339
     -4.96938     10.59336     12.72310        -0.017431     -0.013020     -0.005370
      8.83635      2.68446      2.89732         0.000747      0.026598     -0.010593
      4.86505      5.41556      7.03353        -0.011631     -0.002983      0.016195
      5.01152      3.04080      3.19349         0.015426     -0.007612      0.000500
      1.81832      8.94021     11.40200        -0.005695      0.014205      0.001388
     -0.05170     10.38264      7.70692         0.003056     -0.006876     -0.012531
      8.74949      4.96990      6.31784         0.000446     -0.034718     -0.028623
     -0.00056      2.38086     12.48117         0.003896     -0.005180     -0.019260
      2.07875      1.08602      1.42131         0.007234     -0.002667     -0.006520
      7.28526      6.16214      2.23493         0.032166     -0.053186     -0.015507
     11.43127      3.69072      2.25815         0.014970      0.000746     -0.012187
     -2.50249     11.74827     11.91461         0.021446     -0.011466     -0.029547
     -2.18149      4.18138     12.18618        -0.003762      0.012732      0.003148
     11.07429      4.22166      7.43751        -0.028007      0.002974     -0.006558
      4.47694      7.88660      7.23323         0.032949     -0.011130     -0.018127
      4.76702      0.22870      7.32680        -0.010426     -0.001755     -0.008718
      4.18610      8.11686     12.35329        -0.006393      0.002044      0.005609
      4.82847      7.87239      2.25205        -0.013640     -0.045778     -0.003545
      4.26038      0.33156      2.42305         0.004878      0.003075      0.008823
     -4.26375      7.66692      6.92461         0.013084     -0.018821     -0.011664
      1.96199      3.83245     11.94941        -0.003206     -0.013781     -0.022117
      2.57948      3.77747      2.36073         0.039477      0.014768      0.003782
      2.49005     11.64596     12.11529        -0.019158      0.005848      0.005510
      9.20310      7.81769      2.42013        -0.017521     -0.021139      0.007275
      1.98910     11.66124      7.12315         0.002398     -0.015254      0.013615
      2.42062      4.11086      7.57163        -0.007762     -0.010056      0.009422
     -4.51540      8.16289     12.29076        -0.015420      0.000404      0.003487
      9.28590      0.23085      2.54005         0.002535      0.000820      0.002121
     -0.04841      2.77648      2.11410         0.061230      0.016064      0.012566
     -0.18132     10.94141     11.70192         0.002880     -0.007205      0.013866
     -2.31457      6.58053     11.62644        -0.016254      0.025341     -0.004493
      0.06295      4.90605      7.64433         0.021039      0.003025     -0.010866
      2.18275      9.32062      7.84386        -0.034935      0.051306      0.008829
      4.60634      2.60182      6.72720         0.015630     -0.010736      0.022046
      6.93986      9.04921     12.35837        -0.013092     -0.001628     -0.006311
      4.52353     10.30629      2.01718        -0.006138      0.025185      0.041894
      2.34314      1.57829     12.77104        -0.017129      0.018846      0.004026
      9.58766      5.48117      3.08355         0.016308      0.026408      0.023792
      6.77523      7.00406      6.87580        -0.003573     -0.020713      0.020650
      6.96267      1.02457      2.79236         0.038697      0.018621      0.000831
     -2.52894      9.46986      7.67225        -0.021240     -0.023147     -0.007363
      2.34242      6.39658     11.79237         0.015253      0.014280      0.024258
      4.43375      5.55019      2.75149         0.005702      0.001965      0.018137
     11.09086      1.49179     12.48773        -0.012317     -0.000996     -0.005414
     -4.37380     10.50326      2.03390        -0.028999      0.002141      0.013522
      9.23597      2.45197      6.92584         0.011401      0.007417      0.011027
     -1.56297      2.92571      0.13927         0.019427      0.002299     -0.000252
     -1.66688     11.02505      9.71068         0.012382     -0.001137     -0.000917
     -1.55942      4.90913      9.88472         0.006753     -0.002966      0.027793
      3.52509      7.69236      9.83851        -0.008397      0.000137      0.012987
      5.20760      0.85582      4.97687         0.002838      0.003347      0.010345
      5.47729      8.94050      0.12773        -0.011110      0.038493     -0.003315
     -3.11990     11.58739      0.14994         0.003341      0.005197      0.002403
     10.53083      3.52760      4.95846         0.014443     -0.012955      0.003965
      5.01648      6.96118      5.04099         0.017534     -0.039453      0.003290
     -3.69828      8.03318      9.52333        -0.028577      0.001425     -0.007191
      1.48034      4.97837      9.68725        -0.017253      0.026523     -0.021398
      3.36714      4.31048      4.84523        -0.026336     -0.025604      0.034844
     10.13831      0.10877     14.36342         0.017338     -0.016419     -0.006431
      8.38280      8.92588     14.40053        -0.000471     -0.000204      0.001260
      8.49350      1.00374      4.75095         0.000196      0.009207     -0.011303
      1.53451     11.10576      9.51794        -0.018472      0.010576      0.032061
      1.42489      3.32884     14.32652        -0.012840      0.006095     -0.053583
      7.97004      6.89633      4.43498        -0.008612     -0.000735     -0.009939
 -----------------------------------------------------------------------------------
    total drift:                                0.019454     -0.475730      0.103649


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.00718589 eV

  energy  without entropy=    -1007.00718589  energy(sigma->0) =    -1007.00718589
 
 d Force = 0.8355455E-05[-0.788E-05, 0.246E-04]  d Energy = 0.1129342E-04-0.294E-05
 d Force = 0.2107244E+00[ 0.211E+00, 0.211E+00]  d Ewald  = 0.1953842E+00 0.153E-01


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


    POTLOK:  cpu time      2.3423: real time      2.3489


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


 stress matrix after NEB project (eV)
      0.47014      0.03695      0.17326
      0.03403      0.33640     -0.15409
      0.17592     -0.15382      0.16434
  FORCES: max atom, RMS     0.088755    0.031234
  FORCE total and by dimension    0.326098    0.061811
  Stress total and by dimension    0.687092    0.470138


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


    WAVPRE:  cpu time      0.0201: real time      0.0203
    FEWALD:  cpu time      0.0026: real time      0.0026
    GENKIN:  cpu time      0.0021: real time      0.0022

 real space projection operators:
  total allocation   :      45362.84 KBytes
  max/ min on nodes  :       1645.57        978.55

    ORTHCH:  cpu time      0.1671: real time      0.1675
    POTLOK:  cpu time      2.3349: real time      2.3415
    EDDIAG:  cpu time      0.5381: real time      0.5395
     LOOP+:  cpu time     37.8854: real time     37.9947


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      3.1897: real time      3.1986
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1972: real time      3.2062

 eigenvalue-minimisations  :  3330
 total energy-change (2. order) : 0.4278369E-02  (-0.1977810E+00)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1671205 magnetization       0.6360927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66267.95390100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.43306444
  PAW double counting   =     84509.60957069   -91946.65988841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.31382693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00290636 eV

  energy without entropy =    -1007.00290636  energy(sigma->0) =    -1007.00290636


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




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


    TRIAL :  cpu time      3.2452: real time      3.2547
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2467: real time      3.2562

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.8501684E-02  (-0.8501684E-02)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1671205 magnetization       0.6360927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66267.95390100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.43306444
  PAW double counting   =     84509.60957069   -91946.65988841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.32232861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01140804 eV

  energy without entropy =    -1007.01140804  energy(sigma->0) =    -1007.01140804


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




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


    TRIAL :  cpu time      3.7002: real time      3.7105
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.7021: real time      3.7125

 eigenvalue-minimisations  :  4060
 total energy-change (2. order) :-0.5461479E-03  (-0.5461472E-03)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1671205 magnetization       0.6360927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66267.95390100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.43306444
  PAW double counting   =     84509.60957069   -91946.65988841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.32287476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01195419 eV

  energy without entropy =    -1007.01195419  energy(sigma->0) =    -1007.01195419


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




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


    TRIAL :  cpu time      3.2271: real time      3.2366
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.2284: real time      3.2380

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.5190803E-04  (-0.5190954E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1671205 magnetization       0.6360927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66267.95390100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.43306444
  PAW double counting   =     84509.60957069   -91946.65988841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.32292667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01200610 eV

  energy without entropy =    -1007.01200610  energy(sigma->0) =    -1007.01200610


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      2.6288: real time      2.6361
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1705: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      2.8006: real time      2.8084

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.1078770E-04  (-0.1078664E-04)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1395900 magnetization       0.6344676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66267.95390100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.43306444
  PAW double counting   =     84509.60957069   -91946.65988841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21878.32293745
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01201688 eV

  energy without entropy =    -1007.01201688  energy(sigma->0) =    -1007.01201688


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4553
    SETDIJ:  cpu time      1.7953: real time      1.8003
    TRIAL :  cpu time      1.8769: real time      1.8822
    CORREC:  cpu time      3.2477: real time      3.2572
    CHARGE:  cpu time      0.1514: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5263: real time      7.5481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7724122E-02  (-0.9276794E-03)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1330245 magnetization       0.6341783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66292.76384409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91142848
  PAW double counting   =     84455.49292366   -91890.77495158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.75192408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00429276 eV

  energy without entropy =    -1007.00429276  energy(sigma->0) =    -1007.00429276


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4544
    SETDIJ:  cpu time      1.8949: real time      1.9002
    TRIAL :  cpu time      1.9197: real time      1.9255
    CORREC:  cpu time      3.2908: real time      3.3000
    CHARGE:  cpu time      0.1517: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.7114: real time      7.7338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9106793E-03  (-0.1339428E-02)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1362098 magnetization       0.6341470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66290.93092212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.82548786
  PAW double counting   =     84455.30769940   -91889.94269815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21859.14684528
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00520344 eV

  energy without entropy =    -1007.00520344  energy(sigma->0) =    -1007.00520344


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4527
    SETDIJ:  cpu time      1.8561: real time      1.8612
    TRIAL :  cpu time      1.9124: real time      1.9181
    CORREC:  cpu time      3.2450: real time      3.2542
    CHARGE:  cpu time      0.1575: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.6239: real time      7.6455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1497389E-02  (-0.2197999E-03)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1307662 magnetization       0.6346477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66285.42967841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.46191340
  PAW double counting   =     84466.31558583   -91901.80464692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.43194958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00670083 eV

  energy without entropy =    -1007.00670083  energy(sigma->0) =    -1007.00670083


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




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


    POTLOK:  cpu time      0.4810: real time      0.4824
    SETDIJ:  cpu time      1.8562: real time      1.8614
    TRIAL :  cpu time      1.9185: real time      1.9243
    CORREC:  cpu time      3.2845: real time      3.2938
    CHARGE:  cpu time      0.1518: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6937: real time      7.7159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1964618E-03  (-0.2547785E-03)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1157802 magnetization       0.6352540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66284.79567248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.40797041
  PAW double counting   =     84469.10878153   -91904.69556341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.91448819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00689729 eV

  energy without entropy =    -1007.00689729  energy(sigma->0) =    -1007.00689729


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




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


    POTLOK:  cpu time      0.4538: real time      0.4549
    SETDIJ:  cpu time      1.8620: real time      1.8672
    TRIAL :  cpu time      1.8814: real time      1.8871
    CORREC:  cpu time      3.3557: real time      3.3653
    CHARGE:  cpu time      0.1525: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.7068: real time      7.7286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2332804E-03  (-0.1883203E-03)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1090495 magnetization       0.6350251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66283.16489709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.30272580
  PAW double counting   =     84472.57570057   -91907.80423112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.79850358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00713057 eV

  energy without entropy =    -1007.00713057  energy(sigma->0) =    -1007.00713057


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4520: real time      0.4532
    SETDIJ:  cpu time      1.9000: real time      1.9053
    TRIAL :  cpu time      1.9792: real time      1.9851
    CORREC:  cpu time      3.3510: real time      3.3603
    CHARGE:  cpu time      0.1612: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.8446: real time      7.8675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1810860E-03  (-0.1284731E-03)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1103053 magnetization       0.6349539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66281.59029137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.21124947
  PAW double counting   =     84474.69437021   -91909.78542220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.41929262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00731166 eV

  energy without entropy =    -1007.00731166  energy(sigma->0) =    -1007.00731166


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5295: real time      0.5309
    SETDIJ:  cpu time      1.8748: real time      1.8800
    TRIAL :  cpu time      1.8853: real time      1.8908
    CORREC:  cpu time      3.2847: real time      3.2940
    CHARGE:  cpu time      0.1630: real time      0.1634
    --------------------------------------------
      LOOP:  cpu time      7.7385: real time      7.7604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1717956E-03  (-0.2626955E-03)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1181949 magnetization       0.6355372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66280.19623167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.11612976
  PAW double counting   =     84477.81928747   -91913.36014663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.26859724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00748345 eV

  energy without entropy =    -1007.00748345  energy(sigma->0) =    -1007.00748345


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4773: real time      0.4787
    SETDIJ:  cpu time      1.8697: real time      1.8749
    TRIAL :  cpu time      2.0078: real time      2.0137
    CORREC:  cpu time      3.3046: real time      3.3140
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.8128: real time      7.8356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2698341E-03  (-0.1908713E-03)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1388486 magnetization       0.6359720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66280.27984364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.12018790
  PAW double counting   =     84476.95224836   -91912.67397829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.00844247
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00775329 eV

  energy without entropy =    -1007.00775329  energy(sigma->0) =    -1007.00775329


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4612: real time      0.4626
    SETDIJ:  cpu time      1.8520: real time      1.8569
    TRIAL :  cpu time      1.8957: real time      1.9013
    CORREC:  cpu time      3.2384: real time      3.2478
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.5995: real time      7.6236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3348963E-05  (-0.2636534E-03)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1358466 magnetization       0.6357642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66281.03978407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.16361151
  PAW double counting   =     84474.93483949   -91911.26330640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.68519201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00775664 eV

  energy without entropy =    -1007.00775664  energy(sigma->0) =    -1007.00775664


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4577
    SETDIJ:  cpu time      1.8769: real time      1.8821
    TRIAL :  cpu time      1.9635: real time      1.9693
    CORREC:  cpu time      3.2908: real time      3.3000
    CHARGE:  cpu time      0.1553: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.7442: real time      7.7664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2502547E-03  (-0.1886517E-04)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1344611 magnetization       0.6356620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66280.78976525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.15518940
  PAW double counting   =     84474.67704028   -91910.77889965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.15364652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00800689 eV

  energy without entropy =    -1007.00800689  energy(sigma->0) =    -1007.00800689


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4727: real time      0.4740
    SETDIJ:  cpu time      1.8497: real time      1.8548
    TRIAL :  cpu time      1.9460: real time      1.9510
    CORREC:  cpu time      3.2893: real time      3.2975
    EDDIAG:  cpu time      0.5007: real time      0.5020
    CHARGE:  cpu time      0.1678: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      8.2270: real time      8.2488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8123083E-05  (-0.8035912E-05)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1335938 magnetization       0.6356111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.48871248
  Ewald energy   TEWEN  =     -3172.88347923
  -Hartree energ DENC   =    -66280.80910147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.15703053
  PAW double counting   =     84474.68620630   -91910.71891959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.20530564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00801501 eV

  energy without entropy =    -1007.00801501  energy(sigma->0) =    -1007.00801501


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


  average scaling for gradient   0.5435


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0594       2 -53.7960       3 -54.1784       4 -54.1659       5 -53.1874
       6 -51.7983       7 -52.3261       8 -51.8344       9 -51.6481      10-106.0203
      11-105.8768      12-105.3566      13-105.9439      14-105.5547      15-106.1020
      16-104.7116      17-105.3107      18-105.2648      19-105.7851      20-105.6093
      21-105.4400      22-104.8603      23-105.5157      24 -84.8692      25 -85.4829
      26 -85.1603      27 -86.0085      28 -85.4656      29 -84.2021      30 -85.0723
      31 -85.1505      32 -85.9872      33 -85.5852      34 -84.9056      35 -84.7535
      36 -84.9925      37 -85.4726      38-125.3041      39-125.4949      40-126.1716
      41-123.5056      42-125.2643      43-126.7867      44-125.1691      45-125.6075
      46-125.2878      47-125.5189      48-124.7323      49-124.2723      50-123.9240
      51-126.7827      52-123.5469      53-125.6061      54-125.3252      55-124.6271
      56-125.0371      57-125.6062      58-125.3381      59-123.4328      60-124.6551
      61-126.6846      62-123.7902      63-126.3670      64-125.4007      65-123.5154
      66-126.2667      67-124.2024      68-125.2230      69-125.1711      70-126.6877
      71-125.2055      72-125.0710      73-125.6857      74-125.0890      75-125.4810
      76-125.2910      77-124.9996      78-125.8003      79-125.8668      80-125.0432
      81-125.6836      82-125.6932      83-125.2020      84-124.5229      85-125.5910
      86-125.1077      87-124.9490      88-125.9501      89-125.2483      90-125.2973
      91-125.0208      92-125.2795      93-126.5495      94-125.1066      95-123.6938
      96-125.9180      97-125.5371      98-125.3550      99-123.5652     100-124.3853
     101-123.6924     102-126.2461     103-124.0325     104-125.3777     105-125.2791
     106-126.6230     107-125.8598     108-125.5217     109-125.5355
 
 
 
 E-fermi :  -1.5524     XC(G=0):  -6.4926     alpha+bet : -5.9255

 Fermi energy:        -1.5524166547

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1266      1.00000
      2    -140.1127      1.00000
      3    -139.7447      1.00000
      4    -139.1166      1.00000
      5    -138.2605      1.00000
      6    -137.7664      1.00000
      7    -137.7376      1.00000
      8    -137.5814      1.00000
      9    -118.1226      1.00000
     10    -106.9268      1.00000
     11    -106.8442      1.00000
     12    -106.7682      1.00000
     13    -106.7001      1.00000
     14    -106.6069      1.00000
     15    -106.4353      1.00000
     16    -106.3774      1.00000
     17    -106.3415      1.00000
     18    -106.2643      1.00000
     19    -106.1766      1.00000
     20    -106.1362      1.00000
     21    -106.0879      1.00000
     22    -105.6858      1.00000
     23    -105.5355      1.00000
     24     -94.3782      1.00000
     25     -94.3615      1.00000
     26     -94.3600      1.00000
     27     -94.3473      1.00000
     28     -94.2946      1.00000
     29     -94.2833      1.00000
     30     -93.9826      1.00000
     31     -93.9773      1.00000
     32     -93.9248      1.00000
     33     -93.4207      1.00000
     34     -93.3270      1.00000
     35     -93.2233      1.00000
     36     -92.5214      1.00000
     37     -92.4600      1.00000
     38     -92.4412      1.00000
     39     -92.0118      1.00000
     40     -91.9968      1.00000
     41     -91.9710      1.00000
     42     -91.9600      1.00000
     43     -91.9366      1.00000
     44     -91.9255      1.00000
     45     -91.8382      1.00000
     46     -91.7779      1.00000
     47     -91.7708      1.00000
     48     -74.6235      1.00000
     49     -74.1164      1.00000
     50     -73.1367      1.00000
     51     -66.6669      1.00000
     52     -66.6558      1.00000
     53     -66.6446      1.00000
     54     -66.5852      1.00000
     55     -66.5719      1.00000
     56     -66.5629      1.00000
     57     -66.5100      1.00000
     58     -66.5025      1.00000
     59     -66.4806      1.00000
     60     -66.4437      1.00000
     61     -66.4319      1.00000
     62     -66.4126      1.00000
     63     -66.3616      1.00000
     64     -66.3387      1.00000
     65     -66.3086      1.00000
     66     -66.1929      1.00000
     67     -66.1638      1.00000
     68     -66.1325      1.00000
     69     -66.1324      1.00000
     70     -66.1096      1.00000
     71     -66.1010      1.00000
     72     -66.0781      1.00000
     73     -66.0691      1.00000
     74     -66.0390      1.00000
     75     -66.0232      1.00000
     76     -66.0013      1.00000
     77     -65.9544      1.00000
     78     -65.9446      1.00000
     79     -65.9095      1.00000
     80     -65.8969      1.00000
     81     -65.8647      1.00000
     82     -65.8637      1.00000
     83     -65.8411      1.00000
     84     -65.8316      1.00000
     85     -65.8284      1.00000
     86     -65.7805      1.00000
     87     -65.4636      1.00000
     88     -65.4011      1.00000
     89     -65.3763      1.00000
     90     -65.3048      1.00000
     91     -65.2637      1.00000
     92     -65.2218      1.00000
     93     -25.5944      1.00000
     94     -25.2661      1.00000
     95     -24.9445      1.00000
     96     -24.9126      1.00000
     97     -24.8783      1.00000
     98     -24.8447      1.00000
     99     -24.5901      1.00000
    100     -24.4294      1.00000
    101     -24.3501      1.00000
    102     -24.2695      1.00000
    103     -24.1953      1.00000
    104     -24.1650      1.00000
    105     -24.1376      1.00000
    106     -23.8489      1.00000
    107     -23.5854      1.00000
    108     -23.2650      1.00000
    109     -23.2255      1.00000
    110     -23.0926      1.00000
    111     -23.0151      1.00000
    112     -22.8473      1.00000
    113     -22.8420      1.00000
    114     -22.7956      1.00000
    115     -22.6185      1.00000
    116     -22.5388      1.00000
    117     -22.5216      1.00000
    118     -22.4278      1.00000
    119     -22.4026      1.00000
    120     -22.4008      1.00000
    121     -22.3550      1.00000
    122     -22.2620      1.00000
    123     -22.2508      1.00000
    124     -22.2305      1.00000
    125     -22.1982      1.00000
    126     -22.1707      1.00000
    127     -22.1677      1.00000
    128     -21.9922      1.00000
    129     -21.9872      1.00000
    130     -21.9560      1.00000
    131     -21.9462      1.00000
    132     -21.9290      1.00000
    133     -21.9252      1.00000
    134     -21.9092      1.00000
    135     -21.8775      1.00000
    136     -21.8708      1.00000
    137     -21.8575      1.00000
    138     -21.8206      1.00000
    139     -21.8086      1.00000
    140     -21.7911      1.00000
    141     -21.7681      1.00000
    142     -21.7508      1.00000
    143     -21.7259      1.00000
    144     -21.7146      1.00000
    145     -21.7019      1.00000
    146     -21.6734      1.00000
    147     -21.6657      1.00000
    148     -21.6230      1.00000
    149     -21.3085      1.00000
    150     -21.2454      1.00000
    151     -21.1713      1.00000
    152     -21.0725      1.00000
    153     -20.9544      1.00000
    154     -20.6851      1.00000
    155     -20.5180      1.00000
    156     -20.4059      1.00000
    157     -20.3839      1.00000
    158     -20.2384      1.00000
    159     -20.0138      1.00000
    160     -19.9098      1.00000
    161     -19.7831      1.00000
    162     -19.7462      1.00000
    163     -19.6722      1.00000
    164     -19.5316      1.00000
    165     -14.0172      1.00000
    166     -13.2256      1.00000
    167     -13.1548      1.00000
    168     -12.9292      1.00000
    169     -12.6464      1.00000
    170     -12.4382      1.00000
    171     -12.1300      1.00000
    172     -12.0460      1.00000
    173     -11.8253      1.00000
    174     -11.8009      1.00000
    175     -11.7343      1.00000
    176     -11.4987      1.00000
    177     -11.4164      1.00000
    178     -11.1037      1.00000
    179     -10.8828      1.00000
    180     -10.7212      1.00000
    181     -10.6739      1.00000
    182     -10.6328      1.00000
    183     -10.5199      1.00000
    184     -10.3610      1.00000
    185     -10.2104      1.00000
    186     -10.1647      1.00000
    187     -10.0529      1.00000
    188     -10.0357      1.00000
    189     -10.0031      1.00000
    190      -9.8713      1.00000
    191      -9.8105      1.00000
    192      -9.7720      1.00000
    193      -9.6391      1.00000
    194      -9.5785      1.00000
    195      -9.5007      1.00000
    196      -9.3655      1.00000
    197      -9.3495      1.00000
    198      -9.2851      1.00000
    199      -9.2054      1.00000
    200      -9.1904      1.00000
    201      -9.1229      1.00000
    202      -9.0790      1.00000
    203      -9.0082      1.00000
    204      -9.0051      1.00000
    205      -8.9552      1.00000
    206      -8.9303      1.00000
    207      -8.8712      1.00000
    208      -8.8543      1.00000
    209      -8.8273      1.00000
    210      -8.8198      1.00000
    211      -8.7472      1.00000
    212      -8.7172      1.00000
    213      -8.6342      1.00000
    214      -8.5254      1.00000
    215      -8.5244      1.00000
    216      -8.4532      1.00000
    217      -8.4021      1.00000
    218      -8.3307      1.00000
    219      -8.3250      1.00000
    220      -8.2484      1.00000
    221      -8.1991      1.00000
    222      -8.1313      1.00000
    223      -8.0397      1.00000
    224      -7.9636      1.00000
    225      -7.8012      1.00000
    226      -7.6552      1.00000
    227      -7.5408      1.00000
    228      -7.5107      1.00000
    229      -7.4031      1.00000
    230      -7.3217      1.00000
    231      -7.3034      1.00000
    232      -7.2396      1.00000
    233      -7.1217      1.00000
    234      -7.1077      1.00000
    235      -7.0432      1.00000
    236      -6.9420      1.00000
    237      -6.9134      1.00000
    238      -6.8413      1.00000
    239      -6.8291      1.00000
    240      -6.7653      1.00000
    241      -6.6864      1.00000
    242      -6.6320      1.00000
    243      -6.5868      1.00000
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    259      -6.2368      1.00000
    260      -6.1954      1.00000
    261      -6.1822      1.00000
    262      -6.1084      1.00000
    263      -6.0837      1.00000
    264      -6.0684      1.00000
    265      -6.0117      1.00000
    266      -5.9743      1.00000
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    269      -5.8367      1.00000
    270      -5.8295      1.00000
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    274      -5.7506      1.00000
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    287      -5.2700      1.00000
    288      -5.2444      1.00000
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    290      -5.2088      1.00000
    291      -5.1792      1.00000
    292      -5.1523      1.00000
    293      -5.1159      1.00000
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    295      -5.0737      1.00000
    296      -5.0635      1.00000
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    299      -5.0324      1.00000
    300      -5.0203      1.00000
    301      -5.0103      1.00000
    302      -4.9813      1.00000
    303      -4.9645      1.00000
    304      -4.9130      1.00000
    305      -4.8978      1.00000
    306      -4.8781      1.00000
    307      -4.8466      1.00000
    308      -4.7897      1.00000
    309      -4.7528      1.00000
    310      -4.7461      1.00000
    311      -4.6766      1.00000
    312      -4.6668      1.00000
    313      -4.6302      1.00000
    314      -4.6053      1.00000
    315      -4.5603      1.00000
    316      -4.5198      1.00000
    317      -4.5066      1.00000
    318      -4.4945      1.00000
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    321      -4.4167      1.00000
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    482       8.3026      0.00000
    483       8.3154      0.00000
    484       8.3633      0.00000
    485       8.3981      0.00000
    486       8.4147      0.00000
    487       8.4575      0.00000
    488       8.4634      0.00000
    489       8.5339      0.00000
    490       8.5569      0.00000
    491       8.5982      0.00000
    492       8.6296      0.00000
    493       8.6513      0.00000
    494       8.6747      0.00000
    495       8.6881      0.00000
    496       8.7171      0.00000
    497       8.7454      0.00000
    498       8.7828      0.00000
    499       8.8140      0.00000
    500       8.8425      0.00000
    501       8.8756      0.00000
    502       8.9076      0.00000
    503       8.9104      0.00000
    504       8.9632      0.00000
    505       9.0146      0.00000
    506       9.0262      0.00000
    507       9.0412      0.00000
    508       9.0585      0.00000
    509       9.1340      0.00000
    510       9.1695      0.00000
    511       9.1953      0.00000
    512       9.2106      0.00000
    513       9.2328      0.00000
    514       9.2768      0.00000
    515       9.3151      0.00000
    516       9.3295      0.00000
    517       9.3538      0.00000
    518       9.3904      0.00000
    519       9.4057      0.00000
    520       9.4827      0.00000
 Fermi energy:        -1.5524166547

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1266      1.00000
      2    -140.1127      1.00000
      3    -139.7447      1.00000
      4    -139.1158      1.00000
      5    -138.2605      1.00000
      6    -137.7664      1.00000
      7    -137.7376      1.00000
      8    -137.5814      1.00000
      9    -116.8588      1.00000
     10    -106.9268      1.00000
     11    -106.8442      1.00000
     12    -106.7682      1.00000
     13    -106.7001      1.00000
     14    -106.6069      1.00000
     15    -106.4353      1.00000
     16    -106.3773      1.00000
     17    -106.3415      1.00000
     18    -106.2643      1.00000
     19    -106.1766      1.00000
     20    -106.1362      1.00000
     21    -106.0879      1.00000
     22    -105.6856      1.00000
     23    -105.5355      1.00000
     24     -94.3782      1.00000
     25     -94.3615      1.00000
     26     -94.3600      1.00000
     27     -94.3473      1.00000
     28     -94.2946      1.00000
     29     -94.2832      1.00000
     30     -93.9826      1.00000
     31     -93.9773      1.00000
     32     -93.9248      1.00000
     33     -93.4203      1.00000
     34     -93.3263      1.00000
     35     -93.2214      1.00000
     36     -92.5214      1.00000
     37     -92.4600      1.00000
     38     -92.4412      1.00000
     39     -92.0118      1.00000
     40     -91.9967      1.00000
     41     -91.9710      1.00000
     42     -91.9600      1.00000
     43     -91.9366      1.00000
     44     -91.9254      1.00000
     45     -91.8382      1.00000
     46     -91.7779      1.00000
     47     -91.7708      1.00000
     48     -72.8027      1.00000
     49     -72.7441      1.00000
     50     -72.7026      1.00000
     51     -66.6669      1.00000
     52     -66.6558      1.00000
     53     -66.6446      1.00000
     54     -66.5852      1.00000
     55     -66.5719      1.00000
     56     -66.5629      1.00000
     57     -66.5099      1.00000
     58     -66.5025      1.00000
     59     -66.4806      1.00000
     60     -66.4437      1.00000
     61     -66.4319      1.00000
     62     -66.4126      1.00000
     63     -66.3616      1.00000
     64     -66.3388      1.00000
     65     -66.3086      1.00000
     66     -66.1929      1.00000
     67     -66.1638      1.00000
     68     -66.1325      1.00000
     69     -66.1324      1.00000
     70     -66.1095      1.00000
     71     -66.1010      1.00000
     72     -66.0780      1.00000
     73     -66.0692      1.00000
     74     -66.0390      1.00000
     75     -66.0232      1.00000
     76     -66.0013      1.00000
     77     -65.9544      1.00000
     78     -65.9446      1.00000
     79     -65.9095      1.00000
     80     -65.8969      1.00000
     81     -65.8647      1.00000
     82     -65.8636      1.00000
     83     -65.8411      1.00000
     84     -65.8317      1.00000
     85     -65.8283      1.00000
     86     -65.7805      1.00000
     87     -65.4629      1.00000
     88     -65.4011      1.00000
     89     -65.3762      1.00000
     90     -65.3048      1.00000
     91     -65.2637      1.00000
     92     -65.2218      1.00000
     93     -25.5944      1.00000
     94     -25.2661      1.00000
     95     -24.9445      1.00000
     96     -24.9123      1.00000
     97     -24.8742      1.00000
     98     -24.8444      1.00000
     99     -24.5901      1.00000
    100     -24.4294      1.00000
    101     -24.3498      1.00000
    102     -24.2693      1.00000
    103     -24.1937      1.00000
    104     -24.1464      1.00000
    105     -24.0994      1.00000
    106     -23.8488      1.00000
    107     -23.5583      1.00000
    108     -23.2648      1.00000
    109     -23.2254      1.00000
    110     -23.0924      1.00000
    111     -22.9767      1.00000
    112     -22.8471      1.00000
    113     -22.8418      1.00000
    114     -22.7956      1.00000
    115     -22.6184      1.00000
    116     -22.5387      1.00000
    117     -22.5216      1.00000
    118     -22.4043      1.00000
    119     -22.4006      1.00000
    120     -22.3747      1.00000
    121     -22.3491      1.00000
    122     -22.2613      1.00000
    123     -22.2495      1.00000
    124     -22.2293      1.00000
    125     -22.1959      1.00000
    126     -22.1705      1.00000
    127     -22.1677      1.00000
    128     -21.9888      1.00000
    129     -21.9690      1.00000
    130     -21.9546      1.00000
    131     -21.9369      1.00000
    132     -21.9273      1.00000
    133     -21.9147      1.00000
    134     -21.8774      1.00000
    135     -21.8765      1.00000
    136     -21.8707      1.00000
    137     -21.8543      1.00000
    138     -21.8204      1.00000
    139     -21.8056      1.00000
    140     -21.7813      1.00000
    141     -21.7670      1.00000
    142     -21.7507      1.00000
    143     -21.7252      1.00000
    144     -21.7130      1.00000
    145     -21.7017      1.00000
    146     -21.6731      1.00000
    147     -21.6626      1.00000
    148     -21.6228      1.00000
    149     -21.2507      1.00000
    150     -21.2081      1.00000
    151     -21.1092      1.00000
    152     -21.0516      1.00000
    153     -20.8495      1.00000
    154     -20.6844      1.00000
    155     -20.5167      1.00000
    156     -20.4054      1.00000
    157     -20.3808      1.00000
    158     -20.2383      1.00000
    159     -20.0137      1.00000
    160     -19.9092      1.00000
    161     -19.7819      1.00000
    162     -19.7453      1.00000
    163     -19.6716      1.00000
    164     -19.5307      1.00000
    165     -14.0172      1.00000
    166     -13.2255      1.00000
    167     -13.1548      1.00000
    168     -12.9292      1.00000
    169     -12.6436      1.00000
    170     -12.4362      1.00000
    171     -12.1299      1.00000
    172     -12.0459      1.00000
    173     -11.8235      1.00000
    174     -11.8007      1.00000
    175     -11.7339      1.00000
    176     -11.4979      1.00000
    177     -11.4133      1.00000
    178     -11.0800      1.00000
    179     -10.8716      1.00000
    180     -10.7205      1.00000
    181     -10.6719      1.00000
    182     -10.6192      1.00000
    183     -10.5123      1.00000
    184     -10.3604      1.00000
    185     -10.2102      1.00000
    186     -10.1640      1.00000
    187     -10.0512      1.00000
    188     -10.0316      1.00000
    189     -10.0012      1.00000
    190      -9.8693      1.00000
    191      -9.8090      1.00000
    192      -9.7702      1.00000
    193      -9.6337      1.00000
    194      -9.5756      1.00000
    195      -9.5001      1.00000
    196      -9.3642      1.00000
    197      -9.3451      1.00000
    198      -9.2707      1.00000
    199      -9.2012      1.00000
    200      -9.1807      1.00000
    201      -9.1200      1.00000
    202      -9.0733      1.00000
    203      -9.0072      1.00000
    204      -8.9917      1.00000
    205      -8.9538      1.00000
    206      -8.9223      1.00000
    207      -8.8694      1.00000
    208      -8.8536      1.00000
    209      -8.8261      1.00000
    210      -8.8163      1.00000
    211      -8.7458      1.00000
    212      -8.7110      1.00000
    213      -8.6323      1.00000
    214      -8.5242      1.00000
    215      -8.4977      1.00000
    216      -8.4507      1.00000
    217      -8.4009      1.00000
    218      -8.3233      1.00000
    219      -8.2752      1.00000
    220      -8.2243      1.00000
    221      -8.1504      1.00000
    222      -8.0559      1.00000
    223      -8.0059      1.00000
    224      -7.9152      1.00000
    225      -7.6934      1.00000
    226      -7.5966      1.00000
    227      -7.5095      1.00000
    228      -7.5013      1.00000
    229      -7.3214      1.00000
    230      -7.3086      1.00000
    231      -7.2696      1.00000
    232      -7.2380      1.00000
    233      -7.1148      1.00000
    234      -7.0859      1.00000
    235      -7.0209      1.00000
    236      -6.9351      1.00000
    237      -6.9102      1.00000
    238      -6.8377      1.00000
    239      -6.7799      1.00000
    240      -6.7456      1.00000
    241      -6.6802      1.00000
    242      -6.6221      1.00000
    243      -6.5806      1.00000
    244      -6.5581      1.00000
    245      -6.5403      1.00000
    246      -6.5327      1.00000
    247      -6.5021      1.00000
    248      -6.4573      1.00000
    249      -6.4534      1.00000
    250      -6.4293      1.00000
    251      -6.4025      1.00000
    252      -6.3918      1.00000
    253      -6.3577      1.00000
    254      -6.3499      1.00000
    255      -6.3310      1.00000
    256      -6.3047      1.00000
    257      -6.2699      1.00000
    258      -6.2353      1.00000
    259      -6.2001      1.00000
    260      -6.1890      1.00000
    261      -6.1635      1.00000
    262      -6.0953      1.00000
    263      -6.0802      1.00000
    264      -6.0595      1.00000
    265      -5.9989      1.00000
    266      -5.9548      1.00000
    267      -5.9345      1.00000
    268      -5.9099      1.00000
    269      -5.8334      1.00000
    270      -5.8287      1.00000
    271      -5.8101      1.00000
    272      -5.7792      1.00000
    273      -5.7529      1.00000
    274      -5.7180      1.00000
    275      -5.7027      1.00000
    276      -5.6884      1.00000
    277      -5.6599      1.00000
    278      -5.5076      1.00000
    279      -5.4684      1.00000
    280      -5.4647      1.00000
    281      -5.4236      1.00000
    282      -5.4129      1.00000
    283      -5.3685      1.00000
    284      -5.3338      1.00000
    285      -5.3144      1.00000
    286      -5.3041      1.00000
    287      -5.2506      1.00000
    288      -5.2387      1.00000
    289      -5.2059      1.00000
    290      -5.1969      1.00000
    291      -5.1567      1.00000
    292      -5.1394      1.00000
    293      -5.1032      1.00000
    294      -5.0764      1.00000
    295      -5.0690      1.00000
    296      -5.0613      1.00000
    297      -5.0456      1.00000
    298      -5.0327      1.00000
    299      -5.0295      1.00000
    300      -5.0123      1.00000
    301      -4.9882      1.00000
    302      -4.9628      1.00000
    303      -4.9441      1.00000
    304      -4.9081      1.00000
    305      -4.8872      1.00000
    306      -4.8363      1.00000
    307      -4.7958      1.00000
    308      -4.7591      1.00000
    309      -4.7042      1.00000
    310      -4.6808      1.00000
    311      -4.6688      1.00000
    312      -4.6344      1.00000
    313      -4.6024      1.00000
    314      -4.5358      1.00000
    315      -4.5235      1.00000
    316      -4.5063      1.00000
    317      -4.4914      1.00000
    318      -4.4584      1.00000
    319      -4.4492      1.00000
    320      -4.4359      1.00000
    321      -4.4041      1.00000
    322      -4.3621      1.00000
    323      -4.3167      1.00000
    324      -4.3082      1.00000
    325      -4.2689      1.00000
    326      -4.2567      1.00000
    327      -4.2445      1.00000
    328      -4.2305      1.00000
    329      -4.2184      1.00000
    330      -4.1494      1.00000
    331      -4.1432      1.00000
    332      -4.1048      1.00000
    333      -4.0746      1.00000
    334      -4.0652      1.00000
    335      -4.0465      1.00000
    336      -4.0442      1.00000
    337      -4.0063      1.00000
    338      -3.9941      1.00000
    339      -3.9762      1.00000
    340      -3.9331      1.00000
    341      -3.9218      1.00000
    342      -3.9000      1.00000
    343      -3.8853      1.00000
    344      -3.8430      1.00000
    345      -3.8226      1.00000
    346      -3.8054      1.00000
    347      -3.7510      1.00000
    348      -3.7435      1.00000
    349      -3.7069      1.00000
    350      -3.6648      1.00000
    351      -3.6483      1.00000
    352      -3.6329      1.00000
    353      -3.6035      1.00000
    354      -3.5696      1.00000
    355      -3.5596      1.00000
    356      -3.5506      1.00000
    357      -3.5089      1.00000
    358      -3.4662      1.00000
    359      -3.4443      1.00000
    360      -3.4001      1.00000
    361      -3.3498      1.00000
    362      -3.3442      1.00000
    363      -3.3112      1.00000
    364      -3.3044      1.00000
    365      -3.2963      1.00000
    366      -3.2489      1.00000
    367      -3.2110      1.00000
    368      -3.1381      1.00000
    369      -3.0292      1.00000
    370      -2.9767      1.00000
    371      -2.9256      1.00000
    372      -2.8372      1.00000
    373      -2.8244      1.00000
    374      -2.8125      1.00000
    375      -2.7266      1.00000
    376      -2.6900      1.00000
    377      -2.6569      1.00000
    378      -2.5385      1.00000
    379      -2.5197      1.00000
    380      -2.4993      1.00000
    381      -2.4344      1.00000
    382      -2.3247      1.00000
    383      -2.2224      1.00000
    384      -2.1194      1.00000
    385      -2.0978      1.00000
    386      -0.0007      0.00000
    387       1.8915      0.00000
    388       3.3000      0.00000
    389       3.8304      0.00000
    390       4.1144      0.00000
    391       4.1794      0.00000
    392       4.6156      0.00000
    393       4.6752      0.00000
    394       4.8680      0.00000
    395       4.9033      0.00000
    396       4.9447      0.00000
    397       5.0116      0.00000
    398       5.1867      0.00000
    399       5.2920      0.00000
    400       5.4042      0.00000
    401       5.5060      0.00000
    402       5.5321      0.00000
    403       5.5709      0.00000
    404       5.6261      0.00000
    405       5.6359      0.00000
    406       5.6835      0.00000
    407       5.7630      0.00000
    408       5.8223      0.00000
    409       5.8565      0.00000
    410       6.0334      0.00000
    411       6.1032      0.00000
    412       6.2059      0.00000
    413       6.2658      0.00000
    414       6.3494      0.00000
    415       6.3699      0.00000
    416       6.3969      0.00000
    417       6.4286      0.00000
    418       6.4656      0.00000
    419       6.4902      0.00000
    420       6.5440      0.00000
    421       6.5613      0.00000
    422       6.6311      0.00000
    423       6.6786      0.00000
    424       6.7217      0.00000
    425       6.7408      0.00000
    426       6.7909      0.00000
    427       6.7987      0.00000
    428       6.8390      0.00000
    429       6.8673      0.00000
    430       6.8888      0.00000
    431       6.9178      0.00000
    432       6.9454      0.00000
    433       6.9758      0.00000
    434       6.9969      0.00000
    435       7.0194      0.00000
    436       7.0493      0.00000
    437       7.0907      0.00000
    438       7.1121      0.00000
    439       7.1713      0.00000
    440       7.1767      0.00000
    441       7.1996      0.00000
    442       7.2132      0.00000
    443       7.2617      0.00000
    444       7.2892      0.00000
    445       7.3140      0.00000
    446       7.3408      0.00000
    447       7.3569      0.00000
    448       7.3917      0.00000
    449       7.4219      0.00000
    450       7.4457      0.00000
    451       7.5171      0.00000
    452       7.5487      0.00000
    453       7.5514      0.00000
    454       7.5829      0.00000
    455       7.6129      0.00000
    456       7.6423      0.00000
    457       7.6640      0.00000
    458       7.6905      0.00000
    459       7.7296      0.00000
    460       7.7401      0.00000
    461       7.7497      0.00000
    462       7.7798      0.00000
    463       7.8033      0.00000
    464       7.8172      0.00000
    465       7.8293      0.00000
    466       7.8465      0.00000
    467       7.8972      0.00000
    468       7.9472      0.00000
    469       7.9521      0.00000
    470       7.9843      0.00000
    471       8.0150      0.00000
    472       8.0256      0.00000
    473       8.0442      0.00000
    474       8.0693      0.00000
    475       8.1011      0.00000
    476       8.1437      0.00000
    477       8.1763      0.00000
    478       8.1994      0.00000
    479       8.2315      0.00000
    480       8.2685      0.00000
    481       8.2768      0.00000
    482       8.3078      0.00000
    483       8.3180      0.00000
    484       8.3681      0.00000
    485       8.4015      0.00000
    486       8.4177      0.00000
    487       8.4613      0.00000
    488       8.4709      0.00000
    489       8.5361      0.00000
    490       8.5598      0.00000
    491       8.6017      0.00000
    492       8.6328      0.00000
    493       8.6531      0.00000
    494       8.6776      0.00000
    495       8.6919      0.00000
    496       8.7191      0.00000
    497       8.7504      0.00000
    498       8.7868      0.00000
    499       8.8159      0.00000
    500       8.8446      0.00000
    501       8.8780      0.00000
    502       8.9125      0.00000
    503       8.9154      0.00000
    504       8.9653      0.00000
    505       9.0171      0.00000
    506       9.0277      0.00000
    507       9.0435      0.00000
    508       9.0599      0.00000
    509       9.1359      0.00000
    510       9.1738      0.00000
    511       9.1986      0.00000
    512       9.2142      0.00000
    513       9.2356      0.00000
    514       9.2807      0.00000
    515       9.3169      0.00000
    516       9.3329      0.00000
    517       9.3579      0.00000
    518       9.3923      0.00000
    519       9.4095      0.00000
    520       9.4857      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
-79.637  16.904 -16.813   0.060   0.007  -0.019   0.052   0.006
 16.904   3.728  -6.520  -0.007  -0.002   0.001  -0.006  -0.002
-16.813  -6.520  15.655   0.016  -0.002   0.003   0.009  -0.004
  0.060  -0.007   0.016 -75.541  -0.293  -0.062 -65.831  -0.245
  0.007  -0.002  -0.002  -0.293 -76.341   0.235  -0.245 -66.500
 -0.019   0.001   0.003  -0.062   0.235 -76.267  -0.054   0.194
  0.052  -0.006   0.009 -65.831  -0.245  -0.054 -57.419  -0.206
  0.006  -0.002  -0.004  -0.245 -66.500   0.194  -0.206 -57.981
 -0.017   0.000   0.004  -0.054   0.194 -66.439  -0.047   0.159
  0.026  -0.011   0.004   7.046  -0.167  -0.023   3.724  -0.153
  0.007   0.003  -0.004  -0.167   6.597   0.153  -0.153   3.318
 -0.004   0.003  -0.003  -0.023   0.153   6.641  -0.020   0.142
 -0.067   0.009   0.006  -0.024   0.001   0.039  -0.023   0.001
 -0.313   0.073  -0.068   0.006   0.044   0.001   0.004   0.039
 -0.269   0.062  -0.070  -0.023   0.009   0.016  -0.020   0.009
  0.249  -0.069   0.093   0.001  -0.011   0.013   0.001  -0.011
 -0.387   0.088  -0.072  -0.044   0.004  -0.015  -0.039   0.003
  0.060  -0.002  -0.001   0.008  -0.005  -0.031   0.008  -0.004
  0.315  -0.042  -0.030  -0.008  -0.026  -0.005  -0.007  -0.024
  0.264  -0.040  -0.007   0.020  -0.004  -0.011   0.017  -0.004
 -0.263   0.048   0.034  -0.005   0.004  -0.012  -0.004   0.004
  0.392  -0.049  -0.051   0.029  -0.002   0.016   0.026  -0.002
 -0.050  -0.005  -0.011   0.009   0.006   0.020   0.011   0.006
 -0.295  -0.018  -0.057   0.007   0.009   0.006   0.008   0.005
 -0.241  -0.004  -0.054  -0.015  -0.003   0.004  -0.013  -0.003
  0.252   0.007   0.050   0.006   0.007   0.007   0.006   0.007
 -0.365  -0.027  -0.066  -0.015   0.000  -0.009  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.011  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.004   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.003   0.011   0.029  -0.032   0.009   0.027
  0.001   0.000  -0.002  -0.007  -0.034  -0.014  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.003   0.004   0.154   0.075   0.054   0.123   0.064
  0.002   0.003  -0.002  -0.040  -0.041   0.197  -0.029  -0.035
 -0.005  -0.004   0.003   0.085   0.095  -0.060   0.066   0.075
 -0.003  -0.004   0.000  -0.097   0.023  -0.082  -0.078   0.016
 -0.001   0.001  -0.006  -0.060  -0.258   0.205  -0.051  -0.212
 -0.004  -0.001   0.001  -0.013   0.247   0.004  -0.006   0.204
 -0.009  -0.008  -0.004  -0.035   0.018   0.095  -0.030   0.015
 pseudopotential strength for first ion, spin component:           2
-79.548  16.660 -16.633   0.057   0.010  -0.032   0.050   0.009
 16.660   3.727  -6.584  -0.006  -0.003   0.006  -0.005  -0.003
-16.633  -6.584  15.544   0.015   0.003  -0.006   0.008   0.001
  0.057  -0.006   0.015 -75.189   0.038  -0.017 -65.531   0.038
  0.010  -0.003   0.003   0.038 -75.116  -0.052   0.038 -65.457
 -0.032   0.006  -0.006  -0.017  -0.052 -75.147  -0.012  -0.045
  0.050  -0.005   0.008 -65.531   0.038  -0.012 -57.165   0.036
  0.009  -0.003   0.001   0.038 -65.457  -0.045   0.036 -57.095
 -0.028   0.005  -0.005  -0.012  -0.045 -65.479  -0.008  -0.038
  0.023  -0.013   0.003   7.383  -0.039  -0.033   4.014  -0.046
  0.014   0.004  -0.008  -0.039   7.305  -0.018  -0.046   3.925
 -0.020   0.001  -0.004  -0.033  -0.018   7.256  -0.034  -0.015
 -0.015   0.016  -0.017  -0.031  -0.005   0.036  -0.028  -0.004
  0.056   0.015  -0.013   0.007   0.044  -0.005   0.005   0.039
  0.044  -0.002   0.003  -0.020   0.016   0.013  -0.017   0.014
 -0.067   0.016  -0.021  -0.005  -0.029   0.009  -0.004  -0.025
  0.042   0.026  -0.019  -0.043   0.001  -0.022  -0.038   0.001
  0.034  -0.009  -0.031   0.017   0.003  -0.026   0.016   0.003
  0.010  -0.017  -0.126  -0.010  -0.027   0.003  -0.009  -0.024
 -0.012  -0.009  -0.072   0.015  -0.013  -0.010   0.013  -0.012
  0.036   0.004   0.085   0.003   0.024  -0.008   0.003   0.020
  0.044  -0.024  -0.173   0.027   0.001   0.023   0.024   0.000
 -0.050  -0.016   0.016  -0.003  -0.003   0.016   0.000  -0.003
 -0.064  -0.029   0.064   0.012   0.012  -0.003   0.012   0.007
 -0.015  -0.005   0.041  -0.008   0.010   0.002  -0.006   0.009
 -0.017  -0.003  -0.036  -0.003  -0.016   0.004  -0.003  -0.014
 -0.108  -0.043   0.079  -0.010  -0.004  -0.017  -0.006  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.012   0.033
 -0.002   0.001   0.006   0.020  -0.033   0.071   0.020  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.020  -0.044  -0.075  -0.013  -0.038
  0.000   0.000  -0.002  -0.033  -0.093   0.084  -0.026  -0.068
  0.001   0.001  -0.002   0.034   0.090   0.037   0.030   0.065
  0.005  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.018  -0.151  -0.053  -0.025  -0.135
  0.003  -0.002   0.003  -0.074   0.129  -0.217  -0.069   0.113
 -0.004  -0.002  -0.004   0.074  -0.002   0.108   0.066  -0.004
 -0.004  -0.002  -0.002   0.040   0.162   0.259   0.040   0.148
  0.001  -0.002   0.003   0.108   0.319  -0.296   0.098   0.282
 -0.003  -0.003   0.001  -0.153  -0.264  -0.125  -0.133  -0.242
 -0.008  -0.007  -0.004   0.015  -0.021   0.065   0.018  -0.020
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.894   0.002  -0.033  -0.091   0.016   0.035   0.098  -0.015  -0.001  -0.003   0.000  -0.057  -0.127  -0.030   0.009
  0.005   0.002   0.000  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.033  -0.001   2.702   0.474  -0.038  -0.749  -0.505   0.043   0.023   0.013  -0.001  -0.068  -0.051  -0.013   0.029
 -0.000  -0.091   0.000   0.474   3.986  -0.681  -0.505  -2.121   0.733   0.013   0.058  -0.019  -0.006   0.058  -0.003   0.015
 -0.001   0.016   0.000  -0.038  -0.681   3.830   0.043   0.733  -1.951  -0.001  -0.019   0.052   0.011  -0.007   0.012  -0.007
 -0.001   0.035   0.001  -0.749  -0.505   0.043   0.802   0.537  -0.048  -0.021  -0.014   0.001   0.074   0.055   0.014  -0.031
  0.000   0.098   0.000  -0.505  -2.121   0.733   0.537   2.266  -0.789  -0.014  -0.059   0.020   0.007  -0.064   0.003  -0.015
  0.001  -0.015  -0.000   0.043   0.733  -1.951  -0.048  -0.789   2.081   0.001   0.020  -0.053  -0.013   0.008  -0.014   0.007
 -0.000  -0.001  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.013   0.058  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.019   0.052   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.000   0.001   0.000
  0.000  -0.057  -0.000  -0.068  -0.006   0.011   0.074   0.007  -0.013  -0.003  -0.001   0.000   1.959   0.017   0.085  -0.182
 -0.001  -0.127   0.001  -0.051   0.058  -0.007   0.055  -0.064   0.008  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.056
 -0.001  -0.030   0.001  -0.013  -0.003   0.012   0.014   0.003  -0.014  -0.000   0.000   0.001   0.085  -0.029   1.932   0.214
  0.001   0.009  -0.002   0.029   0.015  -0.007  -0.031  -0.015   0.007   0.001   0.000   0.000  -0.182   0.056   0.214   1.567
 -0.001  -0.178   0.001  -0.062   0.017   0.040   0.067  -0.018  -0.044  -0.002   0.001   0.001  -0.008  -0.016  -0.002  -0.009
 -0.001  -0.005   0.000   0.028   0.027  -0.007  -0.031  -0.030   0.008   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000  -0.000  -0.038   0.024   0.001   0.042  -0.026  -0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.037   0.000  -0.012  -0.021   0.011   0.013   0.023  -0.012  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.022
  0.001  -0.072  -0.000   0.021   0.017   0.006  -0.023  -0.018  -0.006   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.027  -0.015  -0.004   0.029   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000  -0.000  -0.005   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.003  -0.002  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.003  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000   0.002   0.000  -0.043  -0.033  -0.008   0.033   0.033   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.022   0.036  -0.065  -0.018  -0.039   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.002   0.003   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.008  -0.016  -0.009  -0.009   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.009  -0.000   0.023   0.109  -0.065  -0.022  -0.103   0.062   0.001   0.003  -0.002   0.000  -0.002   0.001   0.003
 -0.000  -0.003   0.000  -0.008  -0.086   0.033   0.015   0.078  -0.033  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.008   0.000  -0.004   0.007  -0.040   0.007  -0.008   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000   0.004  -0.003  -0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.006  -0.002  -0.006   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.045  -0.001  -0.018  -0.013  -0.001   0.020   0.014   0.001  -0.001  -0.000  -0.000   0.067  -0.010  -0.071   0.161
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.018   0.000   0.007   0.003  -0.002  -0.002  -0.001   0.000   0.001   0.001  -0.000  -0.013   0.007   0.018  -0.034
 -0.000  -0.013   0.000   0.003   0.006  -0.001  -0.001   0.009  -0.005   0.001   0.002  -0.001  -0.018   0.001   0.018  -0.042
 -0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.000  -0.005   0.012  -0.000  -0.001   0.002  -0.008  -0.002   0.004  -0.013
 -0.000   0.020  -0.000  -0.002  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.014  -0.008  -0.020   0.037
  0.000   0.014  -0.000  -0.001   0.009  -0.005  -0.002  -0.026   0.013  -0.000  -0.000  -0.000   0.019  -0.001  -0.020   0.045
  0.000   0.001  -0.000   0.000  -0.005   0.012   0.001   0.013  -0.024  -0.000  -0.000  -0.000   0.008   0.002  -0.005   0.014
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.067  -0.000  -0.013  -0.018  -0.008   0.014   0.019   0.008  -0.000  -0.001  -0.000   0.076  -0.017  -0.085   0.185
 -0.000  -0.010   0.000   0.007   0.001  -0.002  -0.008  -0.001   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.045
 -0.000  -0.071   0.001   0.018   0.018   0.004  -0.020  -0.020  -0.005   0.001   0.001   0.000  -0.085   0.021   0.097  -0.211
  0.000   0.161  -0.001  -0.034  -0.042  -0.013   0.037   0.045   0.014  -0.001  -0.001  -0.000   0.185  -0.045  -0.211   0.462
  0.000   0.015   0.000   0.005  -0.004  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.010   0.000  -0.010   0.024
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.031
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.005   0.008   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001  -0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.001   0.002
  0.000  -0.000   0.000   0.005   0.001  -0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.004  -0.003  -0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.006  -0.004   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2763: real time      0.2770
    STRESS:  cpu time      2.9194: real time      2.9267
    FORCOR:  cpu time      0.4209: real time      0.4219
    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   964.48871   964.48871   964.48871
  Ewald   -1037.19299   264.70592 -2400.73644  3034.51284 -1987.72236  2395.66603
  Hartree 21953.17801 23414.03734 20913.64081  2752.59208 -1857.02783  2250.35340
  E(xc)   -4578.19622 -4577.73743 -4577.01511     0.28863    -0.18883     0.51006
  Local  -36261.01134-39058.89545-33877.99446 -5787.63869  3853.07108 -4654.75827
  n-local   445.88433   443.43495   432.54085    -3.61737     8.64794     0.58755
  augment  3754.69507  3766.80481  3758.72816    -0.04019    -3.89106     4.25309
  Kinetic 14756.16173 14781.22725 14784.27346     3.64464   -13.04040     3.31540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.99270    -1.93389    -2.07401    -0.25805    -0.15145    -0.07275
  in kB      -1.34523    -1.30553    -1.40012    -0.17421    -0.10224    -0.04911
  external pressure =       -1.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2373.32
      direct lattice vectors                 reciprocal lattice vectors
    13.791402912  0.052050342 -0.089626761     0.072352424  0.042015795  0.000316457
    -6.856336328 11.806208261  0.080018102    -0.000320844  0.084516820 -0.000287344
    -0.092129704  0.049100440 14.544823188     0.000447609 -0.000206062  0.068756515

  length of vectors
    13.791792360 13.652922919 14.545197843     0.083667798  0.084517918  0.068758281


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.416E+02 -.136E+03 0.455E+02   0.386E+02 0.137E+03 -.429E+02   0.299E+01 -.969E+00 -.259E+01
   -.171E+03 0.187E+03 -.132E+03   0.175E+03 -.181E+03 0.135E+03   -.354E+01 -.674E+01 -.280E+01
   -.248E+03 0.206E+03 -.163E+03   0.253E+03 -.197E+03 0.166E+03   -.496E+01 -.861E+01 -.341E+01
   0.248E+03 -.142E+03 0.134E+03   -.253E+03 0.135E+03 -.135E+03   0.531E+01 0.741E+01 0.126E+01
   0.866E+03 -.166E+03 0.623E+03   -.884E+03 0.164E+03 -.638E+03   0.180E+02 0.223E+01 0.150E+02
   0.243E+03 -.169E+03 0.190E+03   -.245E+03 0.161E+03 -.188E+03   0.158E+01 0.793E+01 -.152E+01
   0.373E+03 0.986E+02 0.130E+03   -.376E+03 -.106E+03 -.127E+03   0.305E+01 0.709E+01 -.298E+01
   -.231E+03 0.790E+02 -.207E+03   0.234E+03 -.741E+02 0.203E+03   -.331E+01 -.487E+01 0.340E+01
   -.278E+03 0.151E+03 -.287E+03   0.282E+03 -.145E+03 0.285E+03   -.439E+01 -.639E+01 0.271E+01
   -.202E+03 -.120E+03 0.152E+03   0.201E+03 0.118E+03 -.151E+03   0.959E+00 0.207E+01 -.122E+01
   0.281E+03 -.495E+02 0.169E+03   -.281E+03 0.490E+02 -.168E+03   0.507E+00 0.450E+00 -.150E+01
   -.119E+03 0.118E+03 0.246E+03   0.114E+03 -.121E+03 -.248E+03   0.490E+01 0.367E+01 0.172E+01
   -.311E+03 -.255E+02 -.922E+02   0.313E+03 0.251E+02 0.921E+02   -.158E+01 0.470E+00 0.667E-01
   0.937E+02 -.132E+03 -.132E+03   -.914E+02 0.134E+03 0.135E+03   -.227E+01 -.238E+01 -.340E+01
   0.213E+03 0.101E+03 -.116E+03   -.210E+03 -.992E+02 0.115E+03   -.252E+01 -.220E+01 0.109E+01
   -.937E+02 0.274E+03 0.156E+03   0.872E+02 -.271E+03 -.159E+03   0.655E+01 -.231E+01 0.235E+01
   -.175E+03 -.194E+03 0.202E+03   0.181E+03 0.191E+03 -.195E+03   -.568E+01 0.283E+01 -.724E+01
   -.283E+03 -.965E+02 0.275E+03   0.287E+03 0.956E+02 -.267E+03   -.395E+01 0.870E+00 -.807E+01
   -.790E+01 0.378E+03 0.239E+03   0.636E+01 -.372E+03 -.239E+03   0.152E+01 -.681E+01 0.625E+00
   0.219E+02 -.331E+03 -.208E+03   -.198E+02 0.324E+03 0.210E+03   -.213E+01 0.762E+01 -.261E+01
   0.253E+03 0.140E+03 -.243E+03   -.255E+03 -.139E+03 0.236E+03   0.200E+01 -.541E+00 0.701E+01
   -.515E+02 -.317E+03 -.267E+03   0.557E+02 0.314E+03 0.272E+03   -.421E+01 0.279E+01 -.500E+01
   0.232E+03 0.229E+03 -.297E+03   -.233E+03 -.224E+03 0.291E+03   0.952E+00 -.493E+01 0.574E+01
   -.109E+02 -.920E+02 -.728E+02   0.107E+02 0.927E+02 0.733E+02   0.202E+00 -.744E+00 -.486E+00
   -.320E+01 -.130E+03 -.111E+03   0.348E+01 0.128E+03 0.115E+03   -.246E+00 0.184E+01 -.431E+01
   0.147E+03 0.342E+02 -.101E+03   -.150E+03 -.348E+02 0.985E+02   0.325E+01 0.686E+00 0.310E+01
   0.139E+03 0.345E+02 -.797E+02   -.141E+03 -.324E+02 0.763E+02   0.215E+01 -.222E+01 0.360E+01
   0.766E+02 -.793E+02 -.610E+02   -.755E+02 0.815E+02 0.581E+02   -.116E+01 -.227E+01 0.310E+01
   -.103E+02 -.156E+03 -.174E+03   0.105E+02 0.156E+03 0.172E+03   -.106E+00 -.639E+00 0.276E+01
   -.975E+02 0.785E+02 -.720E+02   0.971E+02 -.782E+02 0.717E+02   0.414E+00 -.306E+00 0.378E+00
   0.266E+02 0.140E+03 0.899E+02   -.275E+02 -.140E+03 -.946E+02   0.906E+00 -.709E+00 0.487E+01
   -.130E+03 -.227E+02 0.622E+02   0.133E+03 0.202E+02 -.584E+02   -.262E+01 0.269E+01 -.398E+01
   0.670E+01 0.140E+03 0.127E+03   -.710E+01 -.138E+03 -.131E+03   0.480E+00 -.186E+01 0.452E+01
   -.209E+01 0.102E+03 0.903E+02   0.187E+01 -.102E+03 -.909E+02   0.204E+00 0.213E+00 0.593E+00
   -.272E+03 -.392E+02 0.152E+03   0.270E+03 0.378E+02 -.155E+03   0.222E+01 0.148E+01 0.287E+01
   0.928E+02 -.890E+02 0.773E+02   -.922E+02 0.884E+02 -.779E+02   -.719E+00 0.586E+00 0.594E+00
   -.959E+02 0.186E+02 0.799E+02   0.944E+02 -.204E+02 -.774E+02   0.159E+01 0.183E+01 -.269E+01
   -.161E+03 0.118E+02 -.210E+03   0.165E+03 -.370E+02 0.224E+03   -.398E+01 0.253E+02 -.140E+02
   -.115E+03 -.444E+01 -.254E+03   0.116E+03 -.248E+02 0.266E+03   -.986E+00 0.293E+02 -.129E+02
   0.196E+03 -.134E+03 -.310E+03   -.189E+03 0.147E+03 0.336E+03   -.793E+01 -.128E+02 -.257E+02
   -.272E+03 -.336E+02 0.208E+03   0.294E+03 0.360E+02 -.213E+03   -.225E+02 -.241E+01 0.567E+01
   0.161E+03 -.122E+02 0.259E+03   -.163E+03 0.392E+02 -.275E+03   0.180E+01 -.271E+02 0.165E+02
   0.158E+03 -.116E+03 -.273E+03   -.147E+03 0.129E+03 0.294E+03   -.108E+02 -.124E+02 -.216E+02
   -.102E+03 -.171E+03 0.220E+03   0.129E+03 0.162E+03 -.230E+03   -.276E+02 0.834E+01 0.105E+02
   0.179E+02 -.239E+03 -.270E+03   0.380E+01 0.249E+03 0.296E+03   -.218E+02 -.946E+01 -.259E+02
   0.150E+03 -.167E+02 0.225E+03   -.154E+03 0.418E+02 -.238E+03   0.398E+01 -.252E+02 0.135E+02
   0.124E+03 0.432E+01 0.315E+03   -.127E+03 0.259E+02 -.331E+03   0.265E+01 -.303E+02 0.157E+02
   -.153E+03 0.263E+02 -.373E+03   0.157E+03 -.482E+02 0.395E+03   -.339E+01 0.219E+02 -.223E+02
   -.223E+03 0.860E+02 0.208E+03   0.244E+03 -.834E+02 -.213E+03   -.216E+02 -.257E+01 0.498E+01
   0.239E+03 -.225E+02 -.199E+03   -.258E+03 0.200E+02 0.204E+03   0.193E+02 0.242E+01 -.473E+01
   -.157E+03 0.151E+03 0.260E+03   0.147E+03 -.164E+03 -.282E+03   0.968E+01 0.139E+02 0.220E+02
   0.186E+03 0.151E+02 -.186E+03   -.206E+03 -.153E+02 0.186E+03   0.195E+02 0.188E+00 -.201E+00
   -.376E+02 0.208E+03 0.280E+03   0.168E+02 -.225E+03 -.300E+03   0.209E+02 0.171E+02 0.206E+02
   0.660E+02 0.142E+03 -.104E+03   -.917E+02 -.131E+03 0.103E+03   0.258E+02 -.105E+02 0.123E+01
   -.188E+03 0.211E+03 0.616E+03   0.162E+03 -.226E+03 -.651E+03   0.260E+02 0.148E+02 0.361E+02
   -.186E+03 -.263E+03 0.100E+03   0.177E+03 0.294E+03 -.936E+02   0.835E+01 -.307E+02 -.681E+01
   -.147E+03 -.301E+03 0.725E+02   0.137E+03 0.333E+03 -.681E+02   0.954E+01 -.320E+02 -.441E+01
   0.395E+03 -.686E+02 -.223E+02   -.422E+03 0.554E+02 0.373E+02   0.271E+02 0.132E+02 -.151E+02
   -.183E+03 0.277E+03 -.203E+03   0.192E+03 -.287E+03 0.217E+03   -.929E+01 0.974E+01 -.147E+02
   -.204E+03 -.370E+03 0.304E+02   0.201E+03 0.403E+03 -.236E+02   0.342E+01 -.335E+02 -.683E+01
   0.400E+03 -.182E+03 0.186E+02   -.429E+03 0.179E+03 -.622E+01   0.291E+02 0.254E+01 -.124E+02
   -.193E+03 0.243E+03 -.138E+03   0.201E+03 -.255E+03 0.152E+03   -.893E+01 0.120E+02 -.138E+02
   0.195E+03 -.265E+03 -.156E+02   -.196E+03 0.249E+03 0.409E+02   0.772E+00 0.163E+02 -.254E+02
   -.554E+02 0.305E+03 0.168E+02   0.750E+02 -.311E+03 0.677E+00   -.197E+02 0.563E+01 -.175E+02
   0.127E+03 -.300E+03 0.175E+03   -.135E+03 0.310E+03 -.190E+03   0.801E+01 -.102E+02 0.147E+02
   -.369E+03 0.236E+03 0.105E+02   0.399E+03 -.236E+03 -.247E+02   -.296E+02 -.679E+00 0.142E+02
   0.284E+03 -.141E+03 0.942E+02   -.296E+03 0.150E+03 -.102E+03   0.124E+02 -.874E+01 0.775E+01
   0.861E+02 -.317E+03 -.289E+02   -.110E+03 0.325E+03 0.153E+02   0.235E+02 -.788E+01 0.137E+02
   -.485E+03 -.660E+01 0.123E+01   0.516E+03 0.251E+02 -.662E+01   -.309E+02 -.185E+02 0.540E+01
   -.385E+03 0.209E+03 -.174E+02   0.413E+03 -.209E+03 0.310E+01   -.280E+02 -.592E+00 0.144E+02
   0.171E+03 0.361E+03 -.107E+03   -.160E+03 -.394E+03 0.104E+03   -.105E+02 0.335E+02 0.258E+01
   0.153E+03 0.275E+03 -.909E+02   -.143E+03 -.304E+03 0.856E+02   -.990E+01 0.294E+02 0.526E+01
   0.171E+03 0.279E+03 -.314E+02   -.163E+03 -.309E+03 0.255E+02   -.793E+01 0.305E+02 0.586E+01
   0.791E+02 -.109E+03 -.340E+03   -.578E+02 0.114E+03 0.365E+03   -.214E+02 -.506E+01 -.252E+02
   0.568E+02 -.244E+03 -.337E+03   -.341E+02 0.257E+03 0.359E+03   -.228E+02 -.124E+02 -.219E+02
   0.904E+02 0.978E+02 -.311E+03   -.101E+03 -.757E+02 0.328E+03   0.111E+02 -.221E+02 -.170E+02
   -.509E+02 0.255E+03 0.320E+03   0.269E+02 -.268E+03 -.343E+03   0.241E+02 0.134E+02 0.226E+02
   -.864E+02 -.104E+03 0.259E+03   0.100E+03 0.804E+02 -.274E+03   -.137E+02 0.238E+02 0.145E+02
   0.111E+03 0.130E+03 -.284E+03   -.125E+03 -.108E+03 0.299E+03   0.138E+02 -.225E+02 -.148E+02
   -.807E+02 0.148E+03 0.357E+03   0.604E+02 -.156E+03 -.383E+03   0.204E+02 0.786E+01 0.256E+02
   0.123E+03 0.529E+02 -.273E+03   -.142E+03 -.388E+02 0.293E+03   0.188E+02 -.141E+02 -.200E+02
   -.135E+03 -.114E+03 0.218E+03   0.155E+03 0.994E+02 -.227E+03   -.202E+02 0.148E+02 0.900E+01
   -.288E+03 -.183E+03 0.237E+03   0.315E+03 0.172E+03 -.239E+03   -.272E+02 0.111E+02 0.211E+01
   0.264E+02 -.265E+03 -.414E+03   -.288E+01 0.277E+03 0.434E+03   -.236E+02 -.117E+02 -.205E+02
   -.554E+02 0.265E+03 0.348E+03   0.326E+02 -.278E+03 -.368E+03   0.229E+02 0.130E+02 0.207E+02
   0.234E+03 -.102E+03 0.350E+03   -.247E+03 0.997E+02 -.369E+03   0.132E+02 0.216E+01 0.193E+02
   -.186E+03 0.857E+02 -.375E+03   0.196E+03 -.850E+02 0.397E+03   -.106E+02 -.761E+00 -.226E+02
   0.138E+03 0.337E+02 0.228E+03   -.124E+03 -.311E+02 -.224E+03   -.140E+02 -.262E+01 -.326E+01
   0.225E+03 -.516E+02 0.277E+03   -.226E+03 0.747E+02 -.296E+03   0.400E+00 -.231E+02 0.193E+02
   -.178E+03 -.488E+01 -.278E+03   0.172E+03 -.145E+02 0.300E+03   0.617E+01 0.195E+02 -.217E+02
   -.194E+03 0.801E+02 -.461E+03   0.203E+03 -.760E+02 0.486E+03   -.947E+01 -.412E+01 -.254E+02
   0.132E+03 -.233E+03 -.777E+02   -.136E+03 0.247E+03 0.574E+02   0.333E+01 -.135E+02 0.204E+02
   0.133E+03 -.309E+03 -.210E+03   -.137E+03 0.329E+03 0.202E+03   0.381E+01 -.193E+02 0.815E+01
   0.129E+03 0.287E+03 -.696E+02   -.129E+03 -.305E+03 0.437E+02   -.284E+00 0.182E+02 0.260E+02
   -.435E+03 0.464E+02 0.777E+02   0.455E+03 -.520E+02 -.856E+02   -.201E+02 0.561E+01 0.791E+01
   0.181E+03 0.337E+03 -.250E+02   -.187E+03 -.360E+03 0.835E+00   0.609E+01 0.229E+02 0.243E+02
   0.450E+02 0.124E+03 0.285E+01   -.428E+02 -.135E+03 -.279E+02   -.215E+01 0.113E+02 0.251E+02
   -.391E+03 0.872E+02 -.733E+02   0.417E+03 -.958E+02 0.554E+02   -.268E+02 0.855E+01 0.180E+02
   -.486E+03 0.171E+03 0.593E+02   0.506E+03 -.183E+03 -.648E+02   -.203E+02 0.121E+02 0.546E+01
   0.354E+03 -.390E+03 -.197E+03   -.378E+03 0.404E+03 0.168E+03   0.241E+02 -.137E+02 0.291E+02
   0.451E+03 -.359E+02 -.114E+03   -.471E+03 0.382E+02 0.121E+03   0.200E+02 -.226E+01 -.666E+01
   -.966E+02 0.279E+03 0.189E+03   0.988E+02 -.292E+03 -.182E+03   -.228E+01 0.124E+02 -.766E+01
   0.459E+03 -.194E+02 -.134E+03   -.476E+03 0.271E+02 0.144E+03   0.168E+02 -.775E+01 -.950E+01
   0.335E+03 -.393E+02 0.792E+02   -.355E+03 0.396E+02 -.600E+02   0.200E+02 -.313E+00 -.192E+02
   -.138E+03 0.227E+03 0.115E+03   0.139E+03 -.241E+03 -.943E+02   -.130E+01 0.136E+02 -.205E+02
   -.136E+03 0.304E+03 0.200E+03   0.142E+03 -.319E+03 -.193E+03   -.598E+01 0.153E+02 -.740E+01
   -.166E+03 -.322E+03 0.592E+01   0.170E+03 0.346E+03 0.185E+02   -.449E+01 -.238E+02 -.245E+02
   -.789E+02 -.270E+03 0.452E+02   0.795E+02 0.295E+03 -.234E+02   -.602E+00 -.254E+02 -.219E+02
   -.251E+03 -.309E+03 -.588E+02   0.240E+03 0.323E+03 0.800E+02   0.117E+02 -.140E+02 -.213E+02
 -----------------------------------------------------------------------------------------------
   0.180E+02 0.267E+01 0.336E+02   0.881E-12 -.284E-12 -.118E-11   -.180E+02 -.308E+01 -.336E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07421      6.40144      3.66648         0.050708     -0.014506     -0.019686
      1.42955      5.22589     11.28424        -0.005338     -0.014641      0.006383
      8.39472      1.27158      6.34821        -0.003120     -0.000937      0.012971
     -1.61251     10.64726      8.13572        -0.001838     -0.000932      0.012214
      3.75507      6.65691      1.72431         0.000782     -0.008089     -0.002734
     -3.13267      7.95144      8.01631        -0.011929     -0.000164     -0.015109
      3.80539      4.08418      3.33203        -0.021371      0.001050      0.020750
      2.99674      7.84100     11.33784        -0.020815      0.001536      0.014322
      9.92963      3.87820      6.40479        -0.019487      0.013333      0.015428
     -3.80211     11.82773     13.06869        -0.001326      0.001072     -0.005944
     -1.64285      2.73932     12.98343        -0.006400      0.016555      0.012156
      5.31174      9.22287     12.94433        -0.000995      0.032476      0.020287
      8.48360      9.15167      1.56502         0.006985     -0.003139     -0.005242
      1.56039      2.76039      1.46980         0.069131     -0.034532     -0.012049
      3.81681     11.83294      1.58205         0.048069     -0.003979      0.024214
     -1.59413      5.27193      8.15193        -0.011336     -0.010701     -0.018830
      3.06957      7.83937      8.22212         0.002868     -0.000149      0.002699
     10.11204      3.85144      3.35921        -0.058507     -0.030737     -0.031543
      5.32468      1.37284      3.28900        -0.014697     -0.002579     -0.002482
      1.46241     10.58769     11.22726         0.002447      0.023330     -0.010300
     -3.21369      8.00314     11.14847        -0.011237      0.019769     -0.014590
      8.35844      6.63926      6.21770         0.006501     -0.001433      0.011848
      3.79989      4.15444      6.48980         0.028156     -0.003927     -0.039118
     -1.48108      2.63730      1.63295         0.056369     -0.026016     -0.011902
     -1.60456     10.72670     11.24900         0.051521     -0.014332     -0.015188
     -1.58881      5.29291     11.33619         0.013014      0.051025      0.057174
      5.32630      1.33386      6.40235         0.009415     -0.013252      0.019248
      5.43679      9.16953      1.61395         0.033952      0.062354      0.005667
      5.30715      6.81273      6.53156         0.039662     -0.049330      0.015837
     -3.72068     11.79058      1.54790        -0.025855      0.016255      0.017155
      1.46838      5.15720      8.12710        -0.000638     -0.016258      0.017391
      1.44474     10.59198      8.10356        -0.054948      0.085981      0.061372
      8.40024      1.26765      3.20458         0.049361      0.043916      0.011643
      8.35812      9.20681     12.89851        -0.026263     -0.016560     -0.005350
      8.54729      6.56898      3.00492        -0.021660     -0.002954      0.008193
     10.57333      0.11778     12.88995        -0.027775     -0.019649     -0.040209
      1.41130      2.75260     12.92364        -0.015574      0.021833     -0.062375
     11.84281      1.25824      1.83030         0.005573      0.009808      0.007146
     -2.06437      9.30951     11.49554        -0.019275      0.011586     -0.008976
     -0.09552      5.48401     11.80719        -0.009302      0.008108      0.003823
     -1.88334      6.94614      7.92834         0.006668      0.008516      0.026811
      1.93357      6.56490      7.78709         0.023498      0.000974     -0.038183
      6.82608      1.50354      6.77269        -0.004896     -0.016637      0.005354
      4.82213     10.89890     12.73232        -0.000253      0.002724     -0.050203
      6.83736      9.36149      2.17424         0.005401     -0.012363      0.011201
     -4.97044     10.59540     12.72352        -0.007722      0.001894     -0.005621
      8.83875      2.68601      2.89762         0.006807      0.003964     -0.000391
      4.86670      5.41658      7.03578        -0.032502     -0.001081      0.014107
      5.01357      3.04157      3.19418         0.020168     -0.015616     -0.002450
      1.81966      8.94219     11.40338         0.004688     -0.001607      0.001717
     -0.05125     10.38435      7.70646        -0.000502     -0.010332     -0.017645
      8.75202      4.96947      6.31763         0.009670     -0.045859     -0.042681
      0.00044      2.38037     12.48175         0.011516     -0.001482     -0.009982
      2.07950      1.08619      1.42120         0.011489      0.021146     -0.014953
      7.28942      6.16053      2.23432         0.044381     -0.057166      0.018944
     11.43543      3.69171      2.25851        -0.002617      0.031307      0.007188
     -2.50234     11.75092     11.91468        -0.006213      0.005153     -0.009750
     -2.18139      4.18226     12.18786        -0.002293      0.006644      0.012584
     11.07708      4.22252      7.43947        -0.019465      0.028966      0.001501
      4.48044      7.88806      7.23356        -0.006003      0.011585      0.004663
      4.76822      0.22792      7.32802        -0.005681     -0.010326     -0.010486
      4.18770      8.11813     12.35509        -0.001443      0.014610      0.014587
      4.83024      7.87379      2.25131        -0.012695     -0.058845      0.005456
      4.26192      0.33165      2.42414        -0.013826     -0.000264     -0.011782
     -4.26363      7.66762      6.92415         0.015341     -0.044707     -0.014955
      1.96369      3.83163     11.94987        -0.024168      0.004656     -0.035077
      2.58169      3.77871      2.36056         0.025363      0.001048     -0.030807
      2.49094     11.64869     12.11710         0.003712      0.012051      0.032444
      9.20528      7.81881      2.42095        -0.025234     -0.011223     -0.002897
      1.99058     11.66331      7.12393        -0.000470     -0.007173      0.004490
      2.42174      4.11078      7.57313        -0.024912      0.000086      0.021637
     -4.51640      8.16408     12.29181        -0.015622      0.009071      0.000970
      9.28868      0.23090      2.54151         0.004049      0.015545      0.000939
     -0.04650      2.77771      2.11439         0.004589      0.022658     -0.004672
     -0.18012     10.94311     11.70383        -0.055156     -0.014383      0.012940
     -2.31477      6.58230     11.62728         0.003746     -0.017326     -0.019727
      0.06397      4.90692      7.64447         0.000355      0.006937     -0.017080
      2.18332      9.32322      7.84469         0.014384     -0.037409     -0.003648
      4.60884      2.60195      6.72983         0.017018     -0.009163      0.028130
      6.94266      9.05072     12.35999         0.006571      0.003347      0.009942
      4.52580     10.30839      2.01946        -0.011403      0.034914      0.054266
      2.34444      1.57832     12.77323        -0.011460      0.001118      0.013097
      9.59204      5.48318      3.08579         0.038750      0.022348      0.038930
      6.77744      7.00433      6.87832         0.007166     -0.030129      0.020625
      6.96574      1.02553      2.79304        -0.005648      0.015563     -0.008501
     -2.52991      9.47118      7.67218        -0.006767     -0.006296      0.001110
      2.34486      6.39809     11.79535        -0.004698     -0.005692      0.016315
      4.43542      5.55144      2.75284         0.010185     -0.016816      0.033853
     11.09479      1.49178     12.49007        -0.012973      0.003213      0.004022
     -4.37633     10.50677      2.03385        -0.018322      0.033265     -0.004537
      9.23978      2.45238      6.92824        -0.001975     -0.017594      0.001341
     -1.56246      2.92665      0.13933         0.029256      0.001297     -0.013262
     -1.66608     11.02737      9.71122         0.014670     -0.009792     -0.001775
     -1.55860      4.90938      9.88642         0.011754     -0.009981     -0.008031
      3.52662      7.69368      9.84020        -0.020491      0.001208     -0.011510
      5.20970      0.85573      4.97828         0.007977      0.013534      0.015856
      5.47818      8.94497      0.12888        -0.018195      0.058073     -0.020069
     -3.12057     11.59075      0.14835        -0.001515      0.004485      0.002800
     10.53498      3.52754      4.95963         0.023009     -0.018577      0.003978
      5.01968      6.96032      5.04171         0.009174     -0.041054      0.032072
     -3.70027      8.03478      9.52348        -0.031888     -0.001318     -0.014430
      1.48051      4.98043      9.68744        -0.025220      0.048179     -0.002547
      3.36702      4.30973      4.84588        -0.021506     -0.046064      0.022267
     10.14342      0.10688     14.36635         0.034643     -0.020912      0.011070
      8.38641      8.92721     14.40242        -0.001158      0.009497      0.004861
      8.49637      1.00405      4.75228        -0.001979      0.015810     -0.010555
      1.53468     11.10833      9.51923        -0.028546     -0.024015     -0.042009
      1.42594      3.32947     14.32754        -0.020112      0.021041     -0.053868
      7.97200      6.89789      4.43603        -0.005296     -0.006417     -0.034277
 -----------------------------------------------------------------------------------
    total drift:                                0.054813     -0.407701      0.055061


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.00801501 eV

  energy  without entropy=    -1007.00801501  energy(sigma->0) =    -1007.00801501
 
 d Force = 0.2459782E-02[ 0.124E-02, 0.368E-02]  d Energy = 0.8291296E-03 0.163E-02
 d Force = 0.6625375E+01[ 0.662E+01, 0.663E+01]  d Ewald  = 0.6657500E+01-0.321E-01


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


    POTLOK:  cpu time      2.3279: real time      2.3335


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


 stress matrix after NEB project (eV)
     -1.99270     -0.25508     -0.07275
     -0.25805     -1.93389     -0.15172
     -0.07009     -0.15145     -2.07401
  FORCES: max atom, RMS     0.119074    0.039183
  FORCE total and by dimension    0.409082    0.085981
  Stress total and by dimension    3.492862    2.074006
 Conjugate gradient step on ions:
 trial-energy change:   -0.000829  1 .order   -0.001920   -0.003978    0.000138
  (g-gl).g = 0.534E-02      g.g   = 0.534E-02  gl.gl    = 0.100E-01
 g(Force)  = 0.513E-02   g(Stress)= 0.209E-03 ortho     = 0.268E-04
 gamma     =   0.53098
 trial     =   0.74306
 opt step  =   0.43009  (harmonic =   0.71818) maximal distance =0.00134957
 next E    = -1007.008126   (d E  =  -0.00094)


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


    WAVPRE:  cpu time      0.0200: real time      0.0202
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45373.52 KBytes
  max/ min on nodes  :       1645.57        979.18

    ORTHCH:  cpu time      0.1754: real time      0.1758
    POTLOK:  cpu time      2.3020: real time      2.3075
    EDDIAG:  cpu time      0.5120: real time      0.5132
     LOOP+:  cpu time    112.2321: real time    112.5503


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      3.0892: real time      3.0968
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0972: real time      3.1049

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.4388439E-03  (-0.3578450E-01)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1335938 magnetization       0.6356111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66290.24563110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.56661802
  PAW double counting   =     84474.72661317   -91910.72300814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.29968980
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00756805 eV

  energy without entropy =    -1007.00756805  energy(sigma->0) =    -1007.00756805


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




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


    TRIAL :  cpu time      3.2244: real time      3.2325
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2257: real time      3.2338

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.1465160E-02  (-0.1465160E-02)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1335938 magnetization       0.6356111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66290.24563110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.56661802
  PAW double counting   =     84474.72661317   -91910.72300814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.30115496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00903321 eV

  energy without entropy =    -1007.00903321  energy(sigma->0) =    -1007.00903321


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




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


    TRIAL :  cpu time      3.5814: real time      3.5942
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5823: real time      3.5955

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.9668386E-04  (-0.9668302E-04)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1335938 magnetization       0.6356111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66290.24563110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.56661802
  PAW double counting   =     84474.72661317   -91910.72300814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.30125165
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00912989 eV

  energy without entropy =    -1007.00912989  energy(sigma->0) =    -1007.00912989


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




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


    TRIAL :  cpu time      2.5592: real time      2.5655
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5603: real time      2.5669

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.6354239E-05  (-0.6354213E-05)
 number of electron     771.0000007 magnetization       1.0000001
 augmentation part      164.1335938 magnetization       0.6356111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66290.24563110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.56661802
  PAW double counting   =     84474.72661317   -91910.72300814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.30125800
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00913625 eV

  energy without entropy =    -1007.00913625  energy(sigma->0) =    -1007.00913625


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      2.2187: real time      2.2242
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      2.3744: real time      2.3803

 eigenvalue-minimisations  :  2020
 total energy-change (2. order) :-0.1850523E-05  (-0.1851256E-05)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1780176 magnetization       0.6365350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66290.24563110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.56661802
  PAW double counting   =     84474.72661317   -91910.72300814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.30125985
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00913810 eV

  energy without entropy =    -1007.00913810  energy(sigma->0) =    -1007.00913810


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4513: real time      0.4524
    SETDIJ:  cpu time      1.7606: real time      1.7648
    TRIAL :  cpu time      1.9489: real time      1.9540
    CORREC:  cpu time      3.2064: real time      3.2144
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.5257: real time      7.5451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1666065E-02  (-0.2056337E-03)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1806825 magnetization       0.6366800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66278.32585775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.83646500
  PAW double counting   =     84499.61302774   -91937.47680394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.62183289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00747203 eV

  energy without entropy =    -1007.00747203  energy(sigma->0) =    -1007.00747203


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4709: real time      0.4721
    SETDIJ:  cpu time      1.8503: real time      1.8547
    TRIAL :  cpu time      1.8849: real time      1.8904
    CORREC:  cpu time     13.0801: real time     13.1128
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time     17.4403: real time     17.4845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2197001E-03  (-0.1793705E-03)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1629007 magnetization       0.6368066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66279.18327013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.87674027
  PAW double counting   =     84499.69252963   -91937.84111937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.52010194
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00769173 eV

  energy without entropy =    -1007.00769173  energy(sigma->0) =    -1007.00769173


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4596: real time      0.4608
    SETDIJ:  cpu time      1.8498: real time      1.8542
    TRIAL :  cpu time      1.8842: real time      1.8891
    CORREC:  cpu time      3.2515: real time      3.2596
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.6009: real time      7.6201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1192250E-03  (-0.4254406E-03)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1792296 magnetization       0.6363758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66286.02729797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.34708773
  PAW double counting   =     84484.29588930   -91920.52540390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.06537748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00757251 eV

  energy without entropy =    -1007.00757251  energy(sigma->0) =    -1007.00757251


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




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


    POTLOK:  cpu time      0.4765: real time      0.4776
    SETDIJ:  cpu time      1.8709: real time      1.8753
    TRIAL :  cpu time      1.9255: real time      1.9305
    CORREC:  cpu time      3.2619: real time      3.2700
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.6894: real time      7.7086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4613949E-03  (-0.3121667E-03)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1934956 magnetization       0.6358314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66286.01822852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.33326712
  PAW double counting   =     84485.50572217   -91922.64489136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.15143312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00803390 eV

  energy without entropy =    -1007.00803390  energy(sigma->0) =    -1007.00803390


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4555
    SETDIJ:  cpu time      1.9164: real time      1.9210
    TRIAL :  cpu time      1.9798: real time      1.9850
    CORREC:  cpu time      3.2924: real time      3.3006
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.7964: real time      7.8161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3183539E-03  (-0.6079720E-04)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1931927 magnetization       0.6359969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66284.86685100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.26636963
  PAW double counting   =     84486.49622494   -91924.19845793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.67316771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00835225 eV

  energy without entropy =    -1007.00835225  energy(sigma->0) =    -1007.00835225


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




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


    POTLOK:  cpu time      0.4523: real time      0.4534
    SETDIJ:  cpu time      1.8563: real time      1.8608
    TRIAL :  cpu time      1.9744: real time      1.9796
    CORREC:  cpu time      3.3280: real time      3.3363
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.7739: real time      7.7934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2478645E-04  (-0.2908050E-04)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1910595 magnetization       0.6361979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66284.42555713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.23888223
  PAW double counting   =     84487.22060251   -91924.91625216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.09358229
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00837704 eV

  energy without entropy =    -1007.00837704  energy(sigma->0) =    -1007.00837704


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5236: real time      0.5249
    SETDIJ:  cpu time      1.8660: real time      1.8705
    TRIAL :  cpu time      1.9066: real time      1.9116
    CORREC:  cpu time      3.2877: real time      3.2959
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.7373: real time      7.7567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1474842E-04  (-0.9566050E-05)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1891755 magnetization       0.6361990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66284.28493959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.22613021
  PAW double counting   =     84488.01235977   -91925.68829538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.24114712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00836229 eV

  energy without entropy =    -1007.00836229  energy(sigma->0) =    -1007.00836229


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      1.8756: real time      1.8801
    TRIAL :  cpu time      1.9133: real time      1.9183
    CORREC:  cpu time      3.2795: real time      3.2877
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.6767: real time      7.6959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1089969E-04  (-0.6228097E-05)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1876751 magnetization       0.6361943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66284.23041259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.22190327
  PAW double counting   =     84488.30619922   -91925.93135988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.34221123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00835139 eV

  energy without entropy =    -1007.00835139  energy(sigma->0) =    -1007.00835139


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.8882: real time      1.8927
    TRIAL :  cpu time      1.9368: real time      1.9418
    CORREC:  cpu time      3.2677: real time      3.2759
    EDDIAG:  cpu time      0.5024: real time      0.5036
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      8.2036: real time      8.2245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8709510E-05  (-0.4858752E-05)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1865198 magnetization       0.6361905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.77155257
  Ewald energy   TEWEN  =     -3170.08086436
  -Hartree energ DENC   =    -66284.16153461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.21728773
  PAW double counting   =     84488.53663454   -91926.11884644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.44941371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00834268 eV

  energy without entropy =    -1007.00834268  energy(sigma->0) =    -1007.00834268


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


  average scaling for gradient   0.5442


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0644       2 -53.7856       3 -54.1728       4 -54.1633       5 -53.1876
       6 -51.7957       7 -52.3224       8 -51.8311       9 -51.6440      10-106.0123
      11-105.8706      12-105.3513      13-105.9422      14-105.5497      15-106.0946
      16-104.7015      17-105.2948      18-105.2586      19-105.7795      20-105.6166
      21-105.4381      22-104.8570      23-105.5122      24 -84.8645      25 -85.4838
      26 -85.1555      27 -86.0078      28 -85.4658      29 -84.2000      30 -85.0691
      31 -85.1450      32 -85.9865      33 -85.5832      34 -84.9037      35 -84.7528
      36 -84.9930      37 -85.4677      38-125.3012      39-125.4963      40-126.1712
      41-123.4993      42-125.2560      43-126.7878      44-125.1700      45-125.6098
      46-125.2815      47-125.5207      48-124.7312      49-124.2665      50-123.9225
      51-126.7844      52-123.5439      53-125.6031      54-125.3258      55-124.6293
      56-125.0262      57-125.6010      58-125.3329      59-123.4274      60-124.6460
      61-126.6863      62-123.7859      63-126.3604      64-125.3992      65-123.5140
      66-126.2676      67-124.1976      68-125.2287      69-125.1697      70-126.6870
      71-125.2006      72-125.0684      73-125.6846      74-125.0878      75-125.4872
      76-125.2914      77-124.9925      78-125.7879      79-125.8659      80-125.0436
      81-125.6835      82-125.6867      83-125.1985      84-124.5211      85-125.5830
      86-125.1070      87-124.9459      88-125.9444      89-125.2456      90-125.2984
      91-125.0185      92-125.2730      93-126.5536      94-125.0965      95-123.6847
      96-125.9165      97-125.5333      98-125.3496      99-123.5576     100-124.3795
     101-123.6888     102-126.2431     103-124.0313     104-125.3745     105-125.2783
     106-126.6224     107-125.8685     108-125.5105     109-125.5353
 
 
 
 E-fermi :  -1.5432     XC(G=0):  -6.4945     alpha+bet : -5.9272

 Fermi energy:        -1.5432346523

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1208      1.00000
      2    -140.1099      1.00000
      3    -139.7341      1.00000
      4    -139.1169      1.00000
      5    -138.2568      1.00000
      6    -137.7631      1.00000
      7    -137.7349      1.00000
      8    -137.5772      1.00000
      9    -118.1297      1.00000
     10    -106.9192      1.00000
     11    -106.8361      1.00000
     12    -106.7664      1.00000
     13    -106.6937      1.00000
     14    -106.6012      1.00000
     15    -106.4425      1.00000
     16    -106.3723      1.00000
     17    -106.3378      1.00000
     18    -106.2622      1.00000
     19    -106.1711      1.00000
     20    -106.1202      1.00000
     21    -106.0815      1.00000
     22    -105.6824      1.00000
     23    -105.5252      1.00000
     24     -94.3723      1.00000
     25     -94.3587      1.00000
     26     -94.3541      1.00000
     27     -94.3444      1.00000
     28     -94.2888      1.00000
     29     -94.2803      1.00000
     30     -93.9718      1.00000
     31     -93.9665      1.00000
     32     -93.9141      1.00000
     33     -93.4211      1.00000
     34     -93.3273      1.00000
     35     -93.2237      1.00000
     36     -92.5175      1.00000
     37     -92.4562      1.00000
     38     -92.4375      1.00000
     39     -92.0084      1.00000
     40     -91.9940      1.00000
     41     -91.9676      1.00000
     42     -91.9566      1.00000
     43     -91.9338      1.00000
     44     -91.9227      1.00000
     45     -91.8338      1.00000
     46     -91.7735      1.00000
     47     -91.7665      1.00000
     48     -74.6320      1.00000
     49     -74.1229      1.00000
     50     -73.1419      1.00000
     51     -66.6591      1.00000
     52     -66.6479      1.00000
     53     -66.6367      1.00000
     54     -66.5769      1.00000
     55     -66.5635      1.00000
     56     -66.5546      1.00000
     57     -66.5079      1.00000
     58     -66.5003      1.00000
     59     -66.4785      1.00000
     60     -66.4370      1.00000
     61     -66.4252      1.00000
     62     -66.4059      1.00000
     63     -66.3557      1.00000
     64     -66.3328      1.00000
     65     -66.3026      1.00000
     66     -66.1999      1.00000
     67     -66.1708      1.00000
     68     -66.1393      1.00000
     69     -66.1270      1.00000
     70     -66.1042      1.00000
     71     -66.0970      1.00000
     72     -66.0727      1.00000
     73     -66.0651      1.00000
     74     -66.0352      1.00000
     75     -66.0207      1.00000
     76     -65.9990      1.00000
     77     -65.9521      1.00000
     78     -65.9387      1.00000
     79     -65.9036      1.00000
     80     -65.8805      1.00000
     81     -65.8590      1.00000
     82     -65.8474      1.00000
     83     -65.8344      1.00000
     84     -65.8216      1.00000
     85     -65.8155      1.00000
     86     -65.7738      1.00000
     87     -65.4598      1.00000
     88     -65.3974      1.00000
     89     -65.3726      1.00000
     90     -65.2942      1.00000
     91     -65.2532      1.00000
     92     -65.2113      1.00000
     93     -25.5975      1.00000
     94     -25.2683      1.00000
     95     -24.9439      1.00000
     96     -24.9145      1.00000
     97     -24.8771      1.00000
     98     -24.8475      1.00000
     99     -24.5883      1.00000
    100     -24.4268      1.00000
    101     -24.3522      1.00000
    102     -24.2693      1.00000
    103     -24.1948      1.00000
    104     -24.1662      1.00000
    105     -24.1378      1.00000
    106     -23.8518      1.00000
    107     -23.5823      1.00000
    108     -23.2666      1.00000
    109     -23.2279      1.00000
    110     -23.0921      1.00000
    111     -23.0111      1.00000
    112     -22.8488      1.00000
    113     -22.8436      1.00000
    114     -22.7986      1.00000
    115     -22.6188      1.00000
    116     -22.5385      1.00000
    117     -22.5213      1.00000
    118     -22.4234      1.00000
    119     -22.4014      1.00000
    120     -22.4009      1.00000
    121     -22.3528      1.00000
    122     -22.2607      1.00000
    123     -22.2485      1.00000
    124     -22.2281      1.00000
    125     -22.2004      1.00000
    126     -22.1740      1.00000
    127     -22.1663      1.00000
    128     -21.9922      1.00000
    129     -21.9864      1.00000
    130     -21.9568      1.00000
    131     -21.9452      1.00000
    132     -21.9287      1.00000
    133     -21.9244      1.00000
    134     -21.9078      1.00000
    135     -21.8755      1.00000
    136     -21.8679      1.00000
    137     -21.8570      1.00000
    138     -21.8163      1.00000
    139     -21.8108      1.00000
    140     -21.7909      1.00000
    141     -21.7691      1.00000
    142     -21.7489      1.00000
    143     -21.7234      1.00000
    144     -21.7123      1.00000
    145     -21.6978      1.00000
    146     -21.6719      1.00000
    147     -21.6603      1.00000
    148     -21.6246      1.00000
    149     -21.3106      1.00000
    150     -21.2415      1.00000
    151     -21.1714      1.00000
    152     -21.0697      1.00000
    153     -20.9502      1.00000
    154     -20.6827      1.00000
    155     -20.5161      1.00000
    156     -20.4033      1.00000
    157     -20.3797      1.00000
    158     -20.2390      1.00000
    159     -20.0122      1.00000
    160     -19.9041      1.00000
    161     -19.7812      1.00000
    162     -19.7434      1.00000
    163     -19.6685      1.00000
    164     -19.5293      1.00000
    165     -14.0193      1.00000
    166     -13.2259      1.00000
    167     -13.1566      1.00000
    168     -12.9307      1.00000
    169     -12.6451      1.00000
    170     -12.4375      1.00000
    171     -12.1282      1.00000
    172     -12.0451      1.00000
    173     -11.8249      1.00000
    174     -11.8006      1.00000
    175     -11.7354      1.00000
    176     -11.4977      1.00000
    177     -11.4155      1.00000
    178     -11.1031      1.00000
    179     -10.8810      1.00000
    180     -10.7229      1.00000
    181     -10.6733      1.00000
    182     -10.6320      1.00000
    183     -10.5179      1.00000
    184     -10.3631      1.00000
    185     -10.2095      1.00000
    186     -10.1635      1.00000
    187     -10.0498      1.00000
    188     -10.0347      1.00000
    189     -10.0030      1.00000
    190      -9.8716      1.00000
    191      -9.8097      1.00000
    192      -9.7730      1.00000
    193      -9.6391      1.00000
    194      -9.5780      1.00000
    195      -9.5002      1.00000
    196      -9.3644      1.00000
    197      -9.3493      1.00000
    198      -9.2845      1.00000
    199      -9.2030      1.00000
    200      -9.1890      1.00000
    201      -9.1226      1.00000
    202      -9.0782      1.00000
    203      -9.0086      1.00000
    204      -9.0049      1.00000
    205      -8.9543      1.00000
    206      -8.9289      1.00000
    207      -8.8698      1.00000
    208      -8.8525      1.00000
    209      -8.8270      1.00000
    210      -8.8200      1.00000
    211      -8.7443      1.00000
    212      -8.7156      1.00000
    213      -8.6332      1.00000
    214      -8.5243      1.00000
    215      -8.5230      1.00000
    216      -8.4522      1.00000
    217      -8.4034      1.00000
    218      -8.3284      1.00000
    219      -8.3223      1.00000
    220      -8.2468      1.00000
    221      -8.1983      1.00000
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    223      -8.0377      1.00000
    224      -7.9641      1.00000
    225      -7.8023      1.00000
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    227      -7.5401      1.00000
    228      -7.5130      1.00000
    229      -7.4021      1.00000
    230      -7.3225      1.00000
    231      -7.3022      1.00000
    232      -7.2374      1.00000
    233      -7.1203      1.00000
    234      -7.1062      1.00000
    235      -7.0418      1.00000
    236      -6.9405      1.00000
    237      -6.9124      1.00000
    238      -6.8404      1.00000
    239      -6.8282      1.00000
    240      -6.7679      1.00000
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    242      -6.6298      1.00000
    243      -6.5863      1.00000
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    246      -6.5334      1.00000
    247      -6.5107      1.00000
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    249      -6.4554      1.00000
    250      -6.4476      1.00000
    251      -6.4214      1.00000
    252      -6.4031      1.00000
    253      -6.3765      1.00000
    254      -6.3590      1.00000
    255      -6.3356      1.00000
    256      -6.3285      1.00000
    257      -6.2861      1.00000
    258      -6.2647      1.00000
    259      -6.2351      1.00000
    260      -6.1952      1.00000
    261      -6.1817      1.00000
    262      -6.1091      1.00000
    263      -6.0823      1.00000
    264      -6.0673      1.00000
    265      -6.0116      1.00000
    266      -5.9730      1.00000
    267      -5.9383      1.00000
    268      -5.9148      1.00000
    269      -5.8367      1.00000
    270      -5.8289      1.00000
    271      -5.8171      1.00000
    272      -5.7964      1.00000
    273      -5.7804      1.00000
    274      -5.7528      1.00000
    275      -5.7185      1.00000
    276      -5.6953      1.00000
    277      -5.6682      1.00000
    278      -5.6011      1.00000
    279      -5.4927      1.00000
    280      -5.4644      1.00000
    281      -5.4253      1.00000
    282      -5.4216      1.00000
    283      -5.4067      1.00000
    284      -5.3520      1.00000
    285      -5.3257      1.00000
    286      -5.3075      1.00000
    287      -5.2683      1.00000
    288      -5.2428      1.00000
    289      -5.2158      1.00000
    290      -5.2066      1.00000
    291      -5.1780      1.00000
    292      -5.1506      1.00000
    293      -5.1156      1.00000
    294      -5.0944      1.00000
    295      -5.0723      1.00000
    296      -5.0622      1.00000
    297      -5.0468      1.00000
    298      -5.0313      1.00000
    299      -5.0310      1.00000
    300      -5.0191      1.00000
    301      -5.0087      1.00000
    302      -4.9801      1.00000
    303      -4.9640      1.00000
    304      -4.9135      1.00000
    305      -4.8954      1.00000
    306      -4.8786      1.00000
    307      -4.8446      1.00000
    308      -4.7910      1.00000
    309      -4.7516      1.00000
    310      -4.7450      1.00000
    311      -4.6755      1.00000
    312      -4.6641      1.00000
    313      -4.6283      1.00000
    314      -4.6045      1.00000
    315      -4.5587      1.00000
    316      -4.5184      1.00000
    317      -4.5053      1.00000
    318      -4.4925      1.00000
    319      -4.4549      1.00000
    320      -4.4443      1.00000
    321      -4.4154      1.00000
    322      -4.3952      1.00000
    323      -4.3658      1.00000
    324      -4.3343      1.00000
    325      -4.3085      1.00000
    326      -4.2756      1.00000
    327      -4.2610      1.00000
    328      -4.2448      1.00000
    329      -4.2213      1.00000
    330      -4.1549      1.00000
    331      -4.1474      1.00000
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    335      -4.0629      1.00000
    336      -4.0449      1.00000
    337      -4.0164      1.00000
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    339      -3.9826      1.00000
    340      -3.9607      1.00000
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    387       1.8748      0.00000
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    414       6.3504      0.00000
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    417       6.4260      0.00000
    418       6.4628      0.00000
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    520       9.4858      0.00000
 Fermi energy:        -1.5432346523

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1208      1.00000
      2    -140.1099      1.00000
      3    -139.7341      1.00000
      4    -139.1161      1.00000
      5    -138.2568      1.00000
      6    -137.7631      1.00000
      7    -137.7349      1.00000
      8    -137.5772      1.00000
      9    -116.8631      1.00000
     10    -106.9192      1.00000
     11    -106.8361      1.00000
     12    -106.7664      1.00000
     13    -106.6937      1.00000
     14    -106.6013      1.00000
     15    -106.4425      1.00000
     16    -106.3723      1.00000
     17    -106.3378      1.00000
     18    -106.2622      1.00000
     19    -106.1711      1.00000
     20    -106.1202      1.00000
     21    -106.0815      1.00000
     22    -105.6822      1.00000
     23    -105.5252      1.00000
     24     -94.3723      1.00000
     25     -94.3587      1.00000
     26     -94.3541      1.00000
     27     -94.3444      1.00000
     28     -94.2888      1.00000
     29     -94.2803      1.00000
     30     -93.9718      1.00000
     31     -93.9665      1.00000
     32     -93.9141      1.00000
     33     -93.4207      1.00000
     34     -93.3266      1.00000
     35     -93.2218      1.00000
     36     -92.5176      1.00000
     37     -92.4563      1.00000
     38     -92.4375      1.00000
     39     -92.0084      1.00000
     40     -91.9940      1.00000
     41     -91.9676      1.00000
     42     -91.9566      1.00000
     43     -91.9338      1.00000
     44     -91.9226      1.00000
     45     -91.8338      1.00000
     46     -91.7735      1.00000
     47     -91.7665      1.00000
     48     -72.8067      1.00000
     49     -72.7483      1.00000
     50     -72.7067      1.00000
     51     -66.6591      1.00000
     52     -66.6479      1.00000
     53     -66.6367      1.00000
     54     -66.5769      1.00000
     55     -66.5635      1.00000
     56     -66.5546      1.00000
     57     -66.5079      1.00000
     58     -66.5003      1.00000
     59     -66.4785      1.00000
     60     -66.4370      1.00000
     61     -66.4252      1.00000
     62     -66.4059      1.00000
     63     -66.3557      1.00000
     64     -66.3328      1.00000
     65     -66.3026      1.00000
     66     -66.1999      1.00000
     67     -66.1708      1.00000
     68     -66.1393      1.00000
     69     -66.1270      1.00000
     70     -66.1042      1.00000
     71     -66.0970      1.00000
     72     -66.0726      1.00000
     73     -66.0651      1.00000
     74     -66.0352      1.00000
     75     -66.0207      1.00000
     76     -65.9990      1.00000
     77     -65.9521      1.00000
     78     -65.9387      1.00000
     79     -65.9036      1.00000
     80     -65.8805      1.00000
     81     -65.8590      1.00000
     82     -65.8473      1.00000
     83     -65.8344      1.00000
     84     -65.8216      1.00000
     85     -65.8155      1.00000
     86     -65.7738      1.00000
     87     -65.4591      1.00000
     88     -65.3973      1.00000
     89     -65.3725      1.00000
     90     -65.2942      1.00000
     91     -65.2532      1.00000
     92     -65.2113      1.00000
     93     -25.5975      1.00000
     94     -25.2683      1.00000
     95     -24.9439      1.00000
     96     -24.9142      1.00000
     97     -24.8731      1.00000
     98     -24.8470      1.00000
     99     -24.5883      1.00000
    100     -24.4268      1.00000
    101     -24.3519      1.00000
    102     -24.2692      1.00000
    103     -24.1930      1.00000
    104     -24.1465      1.00000
    105     -24.1009      1.00000
    106     -23.8518      1.00000
    107     -23.5555      1.00000
    108     -23.2663      1.00000
    109     -23.2279      1.00000
    110     -23.0920      1.00000
    111     -22.9729      1.00000
    112     -22.8486      1.00000
    113     -22.8434      1.00000
    114     -22.7985      1.00000
    115     -22.6187      1.00000
    116     -22.5384      1.00000
    117     -22.5213      1.00000
    118     -22.4035      1.00000
    119     -22.4006      1.00000
    120     -22.3707      1.00000
    121     -22.3466      1.00000
    122     -22.2598      1.00000
    123     -22.2473      1.00000
    124     -22.2268      1.00000
    125     -22.1981      1.00000
    126     -22.1740      1.00000
    127     -22.1660      1.00000
    128     -21.9867      1.00000
    129     -21.9699      1.00000
    130     -21.9554      1.00000
    131     -21.9365      1.00000
    132     -21.9263      1.00000
    133     -21.9133      1.00000
    134     -21.8758      1.00000
    135     -21.8754      1.00000
    136     -21.8678      1.00000
    137     -21.8539      1.00000
    138     -21.8160      1.00000
    139     -21.8090      1.00000
    140     -21.7811      1.00000
    141     -21.7678      1.00000
    142     -21.7488      1.00000
    143     -21.7225      1.00000
    144     -21.7108      1.00000
    145     -21.6977      1.00000
    146     -21.6716      1.00000
    147     -21.6573      1.00000
    148     -21.6244      1.00000
    149     -21.2466      1.00000
    150     -21.2092      1.00000
    151     -21.1103      1.00000
    152     -21.0498      1.00000
    153     -20.8460      1.00000
    154     -20.6820      1.00000
    155     -20.5148      1.00000
    156     -20.4027      1.00000
    157     -20.3765      1.00000
    158     -20.2388      1.00000
    159     -20.0121      1.00000
    160     -19.9035      1.00000
    161     -19.7799      1.00000
    162     -19.7426      1.00000
    163     -19.6679      1.00000
    164     -19.5284      1.00000
    165     -14.0193      1.00000
    166     -13.2259      1.00000
    167     -13.1565      1.00000
    168     -12.9307      1.00000
    169     -12.6423      1.00000
    170     -12.4355      1.00000
    171     -12.1281      1.00000
    172     -12.0450      1.00000
    173     -11.8231      1.00000
    174     -11.8005      1.00000
    175     -11.7350      1.00000
    176     -11.4969      1.00000
    177     -11.4124      1.00000
    178     -11.0794      1.00000
    179     -10.8699      1.00000
    180     -10.7222      1.00000
    181     -10.6716      1.00000
    182     -10.6181      1.00000
    183     -10.5104      1.00000
    184     -10.3625      1.00000
    185     -10.2093      1.00000
    186     -10.1628      1.00000
    187     -10.0483      1.00000
    188     -10.0305      1.00000
    189     -10.0012      1.00000
    190      -9.8696      1.00000
    191      -9.8083      1.00000
    192      -9.7711      1.00000
    193      -9.6339      1.00000
    194      -9.5750      1.00000
    195      -9.4996      1.00000
    196      -9.3632      1.00000
    197      -9.3450      1.00000
    198      -9.2700      1.00000
    199      -9.1988      1.00000
    200      -9.1793      1.00000
    201      -9.1196      1.00000
    202      -9.0724      1.00000
    203      -9.0077      1.00000
    204      -8.9915      1.00000
    205      -8.9528      1.00000
    206      -8.9211      1.00000
    207      -8.8680      1.00000
    208      -8.8519      1.00000
    209      -8.8254      1.00000
    210      -8.8170      1.00000
    211      -8.7429      1.00000
    212      -8.7095      1.00000
    213      -8.6313      1.00000
    214      -8.5235      1.00000
    215      -8.4959      1.00000
    216      -8.4499      1.00000
    217      -8.4024      1.00000
    218      -8.3200      1.00000
    219      -8.2732      1.00000
    220      -8.2239      1.00000
    221      -8.1486      1.00000
    222      -8.0543      1.00000
    223      -8.0045      1.00000
    224      -7.9154      1.00000
    225      -7.6924      1.00000
    226      -7.5967      1.00000
    227      -7.5124      1.00000
    228      -7.5012      1.00000
    229      -7.3222      1.00000
    230      -7.3075      1.00000
    231      -7.2671      1.00000
    232      -7.2358      1.00000
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    235      -7.0194      1.00000
    236      -6.9338      1.00000
    237      -6.9092      1.00000
    238      -6.8369      1.00000
    239      -6.7816      1.00000
    240      -6.7452      1.00000
    241      -6.6796      1.00000
    242      -6.6196      1.00000
    243      -6.5803      1.00000
    244      -6.5566      1.00000
    245      -6.5379      1.00000
    246      -6.5325      1.00000
    247      -6.5019      1.00000
    248      -6.4555      1.00000
    249      -6.4532      1.00000
    250      -6.4288      1.00000
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    253      -6.3572      1.00000
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    256      -6.3043      1.00000
    257      -6.2685      1.00000
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    259      -6.1988      1.00000
    260      -6.1892      1.00000
    261      -6.1623      1.00000
    262      -6.0961      1.00000
    263      -6.0789      1.00000
    264      -6.0577      1.00000
    265      -5.9987      1.00000
    266      -5.9545      1.00000
    267      -5.9343      1.00000
    268      -5.9108      1.00000
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    280      -5.4627      1.00000
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    300      -5.0095      1.00000
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    320      -4.4352      1.00000
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    386       0.0001      0.00000
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    401       5.5080      0.00000
    402       5.5327      0.00000
    403       5.5721      0.00000
    404       5.6276      0.00000
    405       5.6371      0.00000
    406       5.6847      0.00000
    407       5.7650      0.00000
    408       5.8242      0.00000
    409       5.8593      0.00000
    410       6.0363      0.00000
    411       6.1058      0.00000
    412       6.2083      0.00000
    413       6.2690      0.00000
    414       6.3524      0.00000
    415       6.3719      0.00000
    416       6.3991      0.00000
    417       6.4316      0.00000
    418       6.4689      0.00000
    419       6.4930      0.00000
    420       6.5463      0.00000
    421       6.5640      0.00000
    422       6.6336      0.00000
    423       6.6826      0.00000
    424       6.7251      0.00000
    425       6.7431      0.00000
    426       6.7936      0.00000
    427       6.8026      0.00000
    428       6.8418      0.00000
    429       6.8699      0.00000
    430       6.8922      0.00000
    431       6.9207      0.00000
    432       6.9480      0.00000
    433       6.9800      0.00000
    434       6.9995      0.00000
    435       7.0218      0.00000
    436       7.0517      0.00000
    437       7.0934      0.00000
    438       7.1161      0.00000
    439       7.1746      0.00000
    440       7.1803      0.00000
    441       7.2023      0.00000
    442       7.2166      0.00000
    443       7.2647      0.00000
    444       7.2925      0.00000
    445       7.3170      0.00000
    446       7.3430      0.00000
    447       7.3597      0.00000
    448       7.3943      0.00000
    449       7.4255      0.00000
    450       7.4478      0.00000
    451       7.5200      0.00000
    452       7.5508      0.00000
    453       7.5536      0.00000
    454       7.5857      0.00000
    455       7.6145      0.00000
    456       7.6446      0.00000
    457       7.6662      0.00000
    458       7.6937      0.00000
    459       7.7317      0.00000
    460       7.7420      0.00000
    461       7.7525      0.00000
    462       7.7827      0.00000
    463       7.8053      0.00000
    464       7.8198      0.00000
    465       7.8313      0.00000
    466       7.8500      0.00000
    467       7.9000      0.00000
    468       7.9499      0.00000
    469       7.9549      0.00000
    470       7.9875      0.00000
    471       8.0175      0.00000
    472       8.0287      0.00000
    473       8.0463      0.00000
    474       8.0723      0.00000
    475       8.1036      0.00000
    476       8.1471      0.00000
    477       8.1796      0.00000
    478       8.2015      0.00000
    479       8.2343      0.00000
    480       8.2715      0.00000
    481       8.2795      0.00000
    482       8.3108      0.00000
    483       8.3206      0.00000
    484       8.3705      0.00000
    485       8.4050      0.00000
    486       8.4204      0.00000
    487       8.4640      0.00000
    488       8.4729      0.00000
    489       8.5399      0.00000
    490       8.5624      0.00000
    491       8.6039      0.00000
    492       8.6364      0.00000
    493       8.6558      0.00000
    494       8.6800      0.00000
    495       8.6947      0.00000
    496       8.7219      0.00000
    497       8.7530      0.00000
    498       8.7907      0.00000
    499       8.8197      0.00000
    500       8.8476      0.00000
    501       8.8817      0.00000
    502       8.9152      0.00000
    503       8.9183      0.00000
    504       8.9684      0.00000
    505       9.0205      0.00000
    506       9.0301      0.00000
    507       9.0467      0.00000
    508       9.0631      0.00000
    509       9.1386      0.00000
    510       9.1769      0.00000
    511       9.2011      0.00000
    512       9.2177      0.00000
    513       9.2389      0.00000
    514       9.2840      0.00000
    515       9.3204      0.00000
    516       9.3358      0.00000
    517       9.3610      0.00000
    518       9.3962      0.00000
    519       9.4132      0.00000
    520       9.4889      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
-79.635  16.906 -16.813   0.058   0.007  -0.018   0.051   0.006
 16.906   3.728  -6.520  -0.007  -0.002   0.001  -0.006  -0.002
-16.813  -6.520  15.656   0.016  -0.003   0.003   0.009  -0.004
  0.058  -0.007   0.016 -75.545  -0.294  -0.062 -65.834  -0.246
  0.007  -0.002  -0.003  -0.294 -76.346   0.236  -0.246 -66.505
 -0.018   0.001   0.003  -0.062   0.236 -76.272  -0.054   0.194
  0.051  -0.006   0.009 -65.834  -0.246  -0.054 -57.422  -0.206
  0.006  -0.002  -0.004  -0.246 -66.505   0.194  -0.206 -57.985
 -0.016   0.000   0.004  -0.054   0.194 -66.443  -0.047   0.160
  0.025  -0.011   0.004   7.042  -0.168  -0.023   3.722  -0.153
  0.007   0.003  -0.004  -0.168   6.593   0.154  -0.153   3.314
 -0.004   0.003  -0.003  -0.023   0.154   6.637  -0.020   0.143
 -0.067   0.009   0.006  -0.023   0.001   0.038  -0.023   0.001
 -0.313   0.073  -0.068   0.005   0.043   0.001   0.004   0.038
 -0.269   0.062  -0.071  -0.022   0.009   0.015  -0.019   0.008
  0.250  -0.069   0.093   0.001  -0.011   0.013   0.001  -0.010
 -0.388   0.088  -0.072  -0.043   0.004  -0.014  -0.038   0.004
  0.060  -0.002  -0.001   0.007  -0.005  -0.030   0.008  -0.004
  0.316  -0.042  -0.030  -0.007  -0.025  -0.005  -0.006  -0.023
  0.265  -0.040  -0.007   0.019  -0.003  -0.011   0.017  -0.004
 -0.264   0.048   0.034  -0.005   0.004  -0.012  -0.004   0.004
  0.393  -0.049  -0.052   0.029  -0.002   0.016   0.026  -0.002
 -0.050  -0.005  -0.011   0.009   0.006   0.020   0.011   0.006
 -0.296  -0.018  -0.057   0.007   0.009   0.006   0.008   0.004
 -0.241  -0.004  -0.054  -0.015  -0.003   0.004  -0.013  -0.003
  0.253   0.007   0.050   0.006   0.007   0.007   0.006   0.007
 -0.366  -0.027  -0.066  -0.015   0.000  -0.009  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.011  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.004   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.003   0.011   0.029  -0.032   0.010   0.027
  0.001   0.000  -0.002  -0.007  -0.034  -0.014  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.003   0.004   0.154   0.075   0.054   0.123   0.064
  0.002   0.003  -0.001  -0.041  -0.041   0.197  -0.029  -0.035
 -0.005  -0.004   0.002   0.085   0.096  -0.060   0.067   0.075
 -0.003  -0.004   0.000  -0.097   0.024  -0.082  -0.078   0.016
 -0.001   0.001  -0.006  -0.060  -0.258   0.206  -0.051  -0.212
 -0.004  -0.001   0.000  -0.013   0.247   0.004  -0.006   0.204
 -0.009  -0.008  -0.004  -0.035   0.018   0.095  -0.030   0.015
 pseudopotential strength for first ion, spin component:           2
-79.545  16.661 -16.633   0.055   0.010  -0.031   0.048   0.009
 16.661   3.727  -6.584  -0.005  -0.003   0.006  -0.004  -0.003
-16.633  -6.584  15.545   0.014   0.003  -0.006   0.008   0.001
  0.055  -0.005   0.014 -75.192   0.038  -0.017 -65.534   0.038
  0.010  -0.003   0.003   0.038 -75.118  -0.052   0.038 -65.459
 -0.031   0.006  -0.006  -0.017  -0.052 -75.150  -0.012  -0.045
  0.048  -0.004   0.008 -65.534   0.038  -0.012 -57.167   0.036
  0.009  -0.003   0.001   0.038 -65.459  -0.045   0.036 -57.096
 -0.027   0.005  -0.005  -0.012  -0.045 -65.481  -0.008  -0.038
  0.022  -0.013   0.003   7.380  -0.040  -0.033   4.012  -0.046
  0.013   0.004  -0.008  -0.040   7.303  -0.018  -0.046   3.923
 -0.020   0.001  -0.004  -0.033  -0.018   7.253  -0.034  -0.015
 -0.015   0.016  -0.017  -0.030  -0.005   0.035  -0.028  -0.004
  0.057   0.015  -0.013   0.007   0.043  -0.005   0.005   0.038
  0.044  -0.002   0.003  -0.019   0.016   0.013  -0.016   0.014
 -0.067   0.016  -0.021  -0.005  -0.029   0.009  -0.004  -0.025
  0.042   0.026  -0.019  -0.041   0.001  -0.021  -0.037   0.001
  0.034  -0.009  -0.031   0.017   0.003  -0.025   0.016   0.003
  0.010  -0.017  -0.126  -0.010  -0.026   0.003  -0.008  -0.024
 -0.012  -0.009  -0.072   0.015  -0.012  -0.009   0.013  -0.011
  0.036   0.004   0.085   0.003   0.023  -0.008   0.003   0.020
  0.044  -0.024  -0.173   0.026   0.001   0.023   0.024   0.000
 -0.050  -0.016   0.016  -0.003  -0.003   0.015   0.001  -0.003
 -0.064  -0.029   0.065   0.012   0.011  -0.003   0.012   0.006
 -0.015  -0.005   0.042  -0.008   0.009   0.002  -0.006   0.008
 -0.017  -0.003  -0.036  -0.003  -0.016   0.004  -0.003  -0.013
 -0.108  -0.043   0.079  -0.010  -0.004  -0.016  -0.005  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.012   0.033
 -0.002   0.001   0.006   0.020  -0.033   0.071   0.020  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.020  -0.044  -0.075  -0.013  -0.038
  0.000   0.000  -0.002  -0.033  -0.093   0.084  -0.026  -0.068
  0.001   0.001  -0.002   0.034   0.090   0.037   0.030   0.066
  0.006  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.019  -0.151  -0.054  -0.025  -0.135
  0.003  -0.002   0.003  -0.074   0.130  -0.217  -0.069   0.113
 -0.004  -0.002  -0.004   0.074  -0.002   0.109   0.066  -0.004
 -0.004  -0.002  -0.002   0.040   0.162   0.259   0.040   0.148
  0.001  -0.002   0.003   0.109   0.320  -0.296   0.099   0.283
 -0.003  -0.003   0.001  -0.154  -0.264  -0.126  -0.134  -0.243
 -0.008  -0.007  -0.004   0.015  -0.021   0.065   0.018  -0.020
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.897   0.002  -0.033  -0.088   0.014   0.036   0.094  -0.013  -0.001  -0.003   0.000  -0.057  -0.127  -0.030   0.009
  0.005   0.002   0.000  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.033  -0.001   2.704   0.474  -0.038  -0.751  -0.505   0.043   0.023   0.013  -0.001  -0.068  -0.050  -0.012   0.029
 -0.000  -0.088   0.000   0.474   3.990  -0.683  -0.505  -2.125   0.735   0.013   0.059  -0.019  -0.006   0.057  -0.002   0.014
 -0.001   0.014   0.000  -0.038  -0.683   3.834   0.043   0.735  -1.955  -0.001  -0.019   0.053   0.010  -0.007   0.012  -0.006
 -0.001   0.036   0.001  -0.751  -0.505   0.043   0.803   0.537  -0.049  -0.021  -0.014   0.001   0.075   0.054   0.013  -0.031
  0.000   0.094   0.000  -0.505  -2.125   0.735   0.537   2.270  -0.790  -0.014  -0.059   0.020   0.007  -0.062   0.002  -0.015
  0.001  -0.013  -0.000   0.043   0.735  -1.955  -0.049  -0.790   2.085   0.001   0.020  -0.053  -0.011   0.008  -0.014   0.006
 -0.000  -0.001  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.013   0.059  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.019   0.053   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.000   0.001   0.000
  0.000  -0.057  -0.000  -0.068  -0.006   0.010   0.075   0.007  -0.011  -0.003  -0.001   0.000   1.959   0.017   0.085  -0.183
 -0.001  -0.127   0.001  -0.050   0.057  -0.007   0.054  -0.062   0.008  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.056
 -0.001  -0.030   0.001  -0.012  -0.002   0.012   0.013   0.002  -0.014  -0.000   0.000   0.001   0.085  -0.029   1.931   0.215
  0.001   0.009  -0.002   0.029   0.014  -0.006  -0.031  -0.015   0.006   0.001   0.000   0.000  -0.183   0.056   0.215   1.566
 -0.001  -0.179   0.001  -0.060   0.017   0.041   0.065  -0.018  -0.044  -0.002   0.001   0.001  -0.008  -0.016  -0.002  -0.009
 -0.001  -0.005   0.000   0.028   0.027  -0.007  -0.031  -0.030   0.008   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000  -0.000  -0.038   0.023   0.000   0.042  -0.026   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.037   0.000  -0.012  -0.021   0.011   0.013   0.023  -0.012  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.023
  0.001  -0.072  -0.000   0.020   0.016   0.006  -0.022  -0.018  -0.007   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.027  -0.015  -0.004   0.029   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000  -0.000  -0.005   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.003  -0.002  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.003  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.001   0.002   0.000  -0.043  -0.033  -0.008   0.033   0.033   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.022   0.036  -0.065  -0.018  -0.039   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.002   0.002   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.008  -0.016  -0.009  -0.009   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.009  -0.000   0.023   0.109  -0.065  -0.022  -0.104   0.062   0.001   0.003  -0.002   0.000  -0.002   0.001   0.003
 -0.000  -0.003  -0.000  -0.008  -0.086   0.034   0.015   0.079  -0.033  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.004   0.007  -0.040   0.007  -0.009   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000   0.004  -0.003  -0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.006  -0.002  -0.007   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.045  -0.001  -0.018  -0.012  -0.001   0.020   0.013   0.001  -0.001  -0.000  -0.000   0.068  -0.010  -0.071   0.162
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
 -0.000  -0.018   0.000   0.007   0.003  -0.002  -0.003  -0.001   0.000   0.001   0.001  -0.000  -0.013   0.007   0.018  -0.035
 -0.000  -0.012   0.000   0.003   0.006  -0.001  -0.001   0.009  -0.005   0.001   0.002  -0.001  -0.017   0.001   0.018  -0.041
 -0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.000  -0.005   0.012  -0.000  -0.001   0.002  -0.008  -0.002   0.005  -0.013
  0.000   0.020  -0.000  -0.003  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.014  -0.008  -0.020   0.038
  0.000   0.013  -0.000  -0.001   0.009  -0.005  -0.002  -0.026   0.013  -0.000  -0.000  -0.000   0.019  -0.001  -0.019   0.044
  0.000   0.001  -0.000   0.000  -0.005   0.012   0.001   0.013  -0.024  -0.000  -0.000  -0.000   0.008   0.002  -0.005   0.015
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.068  -0.000  -0.013  -0.017  -0.008   0.014   0.019   0.008  -0.000  -0.001  -0.000   0.076  -0.017  -0.085   0.186
 -0.000  -0.010   0.000   0.007   0.001  -0.002  -0.008  -0.001   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.045
 -0.000  -0.071   0.001   0.018   0.018   0.005  -0.020  -0.019  -0.005   0.001   0.001   0.000  -0.085   0.021   0.097  -0.212
  0.000   0.162  -0.001  -0.035  -0.041  -0.013   0.038   0.044   0.015  -0.001  -0.001  -0.001   0.186  -0.045  -0.212   0.463
  0.000   0.015   0.000   0.005  -0.005  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.010   0.000  -0.010   0.024
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.031
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.006   0.008   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.001   0.002
  0.000  -0.000   0.000   0.005   0.001  -0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.004  -0.003  -0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.006  -0.004   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2748: real time      0.2755
    STRESS:  cpu time      2.9647: real time      2.9720
    FORCOR:  cpu time      0.4389: real time      0.4400
    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   964.77155   964.77155   964.77155
  Ewald   -1039.77677   268.52159 -2399.16570  3037.70139 -1989.61252  2396.92120
  Hartree 21950.66494 23417.61292 20915.82422  2754.77092 -1858.77983  2251.03879
  E(xc)   -4578.25887 -4577.79477 -4577.07652     0.28776    -0.18819     0.50955
  Local  -36257.35104-39067.83463-33883.16727 -5792.91744  3856.77487 -4656.74545
  n-local   448.37264   445.89298   435.00511    -3.57249     8.64945     0.62933
  augment  3756.64601  3768.77337  3760.68160    -0.04063    -3.90426     4.26103
  Kinetic 14754.58815 14779.75742 14782.75746     3.62530   -13.05193     3.34729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.34339    -0.29958    -0.36955    -0.14519    -0.11240    -0.03827
  in kB      -0.23188    -0.20230    -0.24955    -0.09804    -0.07590    -0.02584
  external pressure =       -0.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2372.62
      direct lattice vectors                 reciprocal lattice vectors
    13.789718782  0.052074869 -0.090115897     0.072361190  0.042020131  0.000318028
    -6.855465127 11.804913147  0.080567383    -0.000321093  0.084526000 -0.000289572
    -0.092649720  0.049473035 14.543921271     0.000450137 -0.000207878  0.068760823

  length of vectors
    13.790111557 13.651368709 14.544300516     0.083677562  0.084527106  0.068762610


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.406E+02 -.137E+03 0.442E+02   0.377E+02 0.138E+03 -.418E+02   0.296E+01 -.102E+01 -.253E+01
   -.171E+03 0.187E+03 -.132E+03   0.175E+03 -.181E+03 0.134E+03   -.355E+01 -.673E+01 -.279E+01
   -.248E+03 0.206E+03 -.163E+03   0.253E+03 -.197E+03 0.166E+03   -.497E+01 -.861E+01 -.342E+01
   0.248E+03 -.142E+03 0.133E+03   -.253E+03 0.135E+03 -.135E+03   0.531E+01 0.742E+01 0.127E+01
   0.866E+03 -.166E+03 0.623E+03   -.884E+03 0.163E+03 -.638E+03   0.180E+02 0.220E+01 0.150E+02
   0.243E+03 -.169E+03 0.190E+03   -.245E+03 0.161E+03 -.188E+03   0.157E+01 0.795E+01 -.153E+01
   0.374E+03 0.985E+02 0.130E+03   -.377E+03 -.106E+03 -.127E+03   0.302E+01 0.705E+01 -.301E+01
   -.231E+03 0.791E+02 -.207E+03   0.234E+03 -.743E+02 0.203E+03   -.331E+01 -.486E+01 0.342E+01
   -.278E+03 0.151E+03 -.287E+03   0.282E+03 -.145E+03 0.285E+03   -.439E+01 -.641E+01 0.272E+01
   -.202E+03 -.120E+03 0.152E+03   0.201E+03 0.118E+03 -.151E+03   0.951E+00 0.209E+01 -.121E+01
   0.281E+03 -.495E+02 0.169E+03   -.281E+03 0.490E+02 -.168E+03   0.514E+00 0.429E+00 -.151E+01
   -.119E+03 0.118E+03 0.246E+03   0.114E+03 -.121E+03 -.248E+03   0.491E+01 0.365E+01 0.170E+01
   -.311E+03 -.256E+02 -.922E+02   0.313E+03 0.251E+02 0.921E+02   -.164E+01 0.506E+00 0.884E-01
   0.943E+02 -.132E+03 -.132E+03   -.919E+02 0.134E+03 0.135E+03   -.238E+01 -.233E+01 -.341E+01
   0.213E+03 0.101E+03 -.116E+03   -.211E+03 -.992E+02 0.115E+03   -.254E+01 -.220E+01 0.111E+01
   -.938E+02 0.274E+03 0.156E+03   0.873E+02 -.271E+03 -.159E+03   0.654E+01 -.228E+01 0.235E+01
   -.175E+03 -.194E+03 0.202E+03   0.181E+03 0.191E+03 -.195E+03   -.566E+01 0.280E+01 -.723E+01
   -.283E+03 -.966E+02 0.275E+03   0.287E+03 0.957E+02 -.267E+03   -.391E+01 0.903E+00 -.803E+01
   -.786E+01 0.378E+03 0.239E+03   0.636E+01 -.371E+03 -.239E+03   0.150E+01 -.679E+01 0.631E+00
   0.220E+02 -.331E+03 -.208E+03   -.199E+02 0.324E+03 0.210E+03   -.216E+01 0.763E+01 -.261E+01
   0.253E+03 0.140E+03 -.243E+03   -.255E+03 -.140E+03 0.236E+03   0.197E+01 -.584E+00 0.701E+01
   -.514E+02 -.317E+03 -.267E+03   0.556E+02 0.314E+03 0.272E+03   -.420E+01 0.277E+01 -.503E+01
   0.232E+03 0.229E+03 -.297E+03   -.233E+03 -.224E+03 0.291E+03   0.891E+00 -.494E+01 0.577E+01
   -.106E+02 -.920E+02 -.728E+02   0.105E+02 0.927E+02 0.733E+02   0.131E+00 -.735E+00 -.494E+00
   -.301E+01 -.130E+03 -.111E+03   0.331E+01 0.128E+03 0.115E+03   -.295E+00 0.183E+01 -.430E+01
   0.147E+03 0.343E+02 -.101E+03   -.150E+03 -.349E+02 0.985E+02   0.326E+01 0.638E+00 0.306E+01
   0.139E+03 0.345E+02 -.797E+02   -.142E+03 -.324E+02 0.763E+02   0.215E+01 -.221E+01 0.361E+01
   0.767E+02 -.794E+02 -.609E+02   -.755E+02 0.816E+02 0.580E+02   -.119E+01 -.228E+01 0.308E+01
   -.103E+02 -.156E+03 -.174E+03   0.104E+02 0.156E+03 0.172E+03   -.115E+00 -.623E+00 0.278E+01
   -.974E+02 0.784E+02 -.720E+02   0.970E+02 -.781E+02 0.717E+02   0.394E+00 -.281E+00 0.365E+00
   0.266E+02 0.140E+03 0.899E+02   -.274E+02 -.140E+03 -.946E+02   0.891E+00 -.701E+00 0.487E+01
   -.130E+03 -.226E+02 0.624E+02   0.133E+03 0.201E+02 -.585E+02   -.258E+01 0.262E+01 -.403E+01
   0.687E+01 0.140E+03 0.127E+03   -.727E+01 -.138E+03 -.131E+03   0.433E+00 -.188E+01 0.451E+01
   -.220E+01 0.102E+03 0.904E+02   0.197E+01 -.102E+03 -.910E+02   0.227E+00 0.217E+00 0.604E+00
   -.273E+03 -.391E+02 0.152E+03   0.270E+03 0.376E+02 -.155E+03   0.224E+01 0.148E+01 0.285E+01
   0.928E+02 -.890E+02 0.773E+02   -.921E+02 0.884E+02 -.779E+02   -.695E+00 0.580E+00 0.607E+00
   -.961E+02 0.187E+02 0.798E+02   0.945E+02 -.204E+02 -.772E+02   0.160E+01 0.183E+01 -.267E+01
   -.161E+03 0.115E+02 -.210E+03   0.165E+03 -.367E+02 0.224E+03   -.395E+01 0.253E+02 -.140E+02
   -.116E+03 -.468E+01 -.254E+03   0.117E+03 -.245E+02 0.267E+03   -.970E+00 0.293E+02 -.130E+02
   0.197E+03 -.134E+03 -.310E+03   -.189E+03 0.147E+03 0.336E+03   -.796E+01 -.128E+02 -.256E+02
   -.272E+03 -.336E+02 0.208E+03   0.294E+03 0.360E+02 -.214E+03   -.225E+02 -.239E+01 0.566E+01
   0.161E+03 -.120E+02 0.259E+03   -.163E+03 0.390E+02 -.275E+03   0.180E+01 -.271E+02 0.165E+02
   0.158E+03 -.116E+03 -.273E+03   -.148E+03 0.129E+03 0.294E+03   -.109E+02 -.124E+02 -.216E+02
   -.102E+03 -.171E+03 0.220E+03   0.129E+03 0.163E+03 -.230E+03   -.276E+02 0.835E+01 0.105E+02
   0.178E+02 -.239E+03 -.270E+03   0.392E+01 0.249E+03 0.296E+03   -.218E+02 -.944E+01 -.259E+02
   0.150E+03 -.166E+02 0.225E+03   -.154E+03 0.416E+02 -.238E+03   0.396E+01 -.252E+02 0.135E+02
   0.124E+03 0.439E+01 0.315E+03   -.127E+03 0.258E+02 -.331E+03   0.264E+01 -.303E+02 0.157E+02
   -.153E+03 0.261E+02 -.373E+03   0.157E+03 -.480E+02 0.395E+03   -.337E+01 0.219E+02 -.223E+02
   -.223E+03 0.858E+02 0.208E+03   0.244E+03 -.833E+02 -.213E+03   -.216E+02 -.257E+01 0.499E+01
   0.239E+03 -.226E+02 -.199E+03   -.258E+03 0.201E+02 0.204E+03   0.193E+02 0.243E+01 -.473E+01
   -.157E+03 0.151E+03 0.260E+03   0.147E+03 -.165E+03 -.282E+03   0.969E+01 0.139E+02 0.221E+02
   0.186E+03 0.150E+02 -.186E+03   -.206E+03 -.152E+02 0.187E+03   0.195E+02 0.172E+00 -.204E+00
   -.376E+02 0.208E+03 0.280E+03   0.168E+02 -.225E+03 -.300E+03   0.209E+02 0.171E+02 0.206E+02
   0.659E+02 0.142E+03 -.104E+03   -.916E+02 -.132E+03 0.103E+03   0.258E+02 -.105E+02 0.126E+01
   -.188E+03 0.211E+03 0.616E+03   0.162E+03 -.226E+03 -.652E+03   0.260E+02 0.148E+02 0.361E+02
   -.186E+03 -.263E+03 0.100E+03   0.178E+03 0.294E+03 -.936E+02   0.832E+01 -.307E+02 -.682E+01
   -.147E+03 -.301E+03 0.726E+02   0.138E+03 0.333E+03 -.682E+02   0.954E+01 -.320E+02 -.442E+01
   0.396E+03 -.687E+02 -.221E+02   -.423E+03 0.554E+02 0.371E+02   0.271E+02 0.133E+02 -.150E+02
   -.183E+03 0.278E+03 -.202E+03   0.192E+03 -.287E+03 0.217E+03   -.931E+01 0.973E+01 -.147E+02
   -.205E+03 -.370E+03 0.307E+02   0.201E+03 0.403E+03 -.239E+02   0.345E+01 -.335E+02 -.683E+01
   0.400E+03 -.182E+03 0.185E+02   -.429E+03 0.179E+03 -.618E+01   0.291E+02 0.254E+01 -.124E+02
   -.193E+03 0.243E+03 -.138E+03   0.201E+03 -.255E+03 0.152E+03   -.894E+01 0.120E+02 -.138E+02
   0.195E+03 -.265E+03 -.156E+02   -.196E+03 0.249E+03 0.409E+02   0.779E+00 0.163E+02 -.254E+02
   -.555E+02 0.305E+03 0.168E+02   0.752E+02 -.311E+03 0.679E+00   -.197E+02 0.562E+01 -.175E+02
   0.127E+03 -.300E+03 0.175E+03   -.135E+03 0.310E+03 -.190E+03   0.802E+01 -.102E+02 0.147E+02
   -.370E+03 0.237E+03 0.101E+02   0.399E+03 -.236E+03 -.242E+02   -.296E+02 -.716E+00 0.141E+02
   0.284E+03 -.142E+03 0.938E+02   -.296E+03 0.150E+03 -.102E+03   0.124E+02 -.875E+01 0.777E+01
   0.861E+02 -.317E+03 -.288E+02   -.110E+03 0.325E+03 0.152E+02   0.235E+02 -.787E+01 0.137E+02
   -.485E+03 -.627E+01 0.101E+01   0.516E+03 0.247E+02 -.640E+01   -.309E+02 -.185E+02 0.540E+01
   -.385E+03 0.209E+03 -.175E+02   0.413E+03 -.209E+03 0.313E+01   -.280E+02 -.575E+00 0.144E+02
   0.171E+03 0.361E+03 -.107E+03   -.160E+03 -.394E+03 0.104E+03   -.105E+02 0.335E+02 0.262E+01
   0.153E+03 0.275E+03 -.908E+02   -.143E+03 -.304E+03 0.856E+02   -.992E+01 0.294E+02 0.528E+01
   0.171E+03 0.279E+03 -.315E+02   -.164E+03 -.309E+03 0.256E+02   -.794E+01 0.305E+02 0.588E+01
   0.787E+02 -.109E+03 -.340E+03   -.574E+02 0.115E+03 0.365E+03   -.214E+02 -.511E+01 -.252E+02
   0.566E+02 -.245E+03 -.337E+03   -.339E+02 0.257E+03 0.359E+03   -.228E+02 -.124E+02 -.219E+02
   0.906E+02 0.977E+02 -.311E+03   -.102E+03 -.756E+02 0.328E+03   0.111E+02 -.221E+02 -.170E+02
   -.512E+02 0.255E+03 0.321E+03   0.272E+02 -.268E+03 -.343E+03   0.241E+02 0.134E+02 0.226E+02
   -.861E+02 -.105E+03 0.259E+03   0.999E+02 0.809E+02 -.274E+03   -.137E+02 0.238E+02 0.146E+02
   0.111E+03 0.131E+03 -.284E+03   -.125E+03 -.108E+03 0.299E+03   0.138E+02 -.225E+02 -.148E+02
   -.808E+02 0.148E+03 0.357E+03   0.605E+02 -.156E+03 -.383E+03   0.204E+02 0.785E+01 0.256E+02
   0.123E+03 0.532E+02 -.273E+03   -.142E+03 -.391E+02 0.293E+03   0.188E+02 -.141E+02 -.199E+02
   -.135E+03 -.114E+03 0.218E+03   0.155E+03 0.996E+02 -.227E+03   -.202E+02 0.148E+02 0.899E+01
   -.288E+03 -.183E+03 0.238E+03   0.315E+03 0.172E+03 -.240E+03   -.272E+02 0.111E+02 0.213E+01
   0.267E+02 -.265E+03 -.414E+03   -.318E+01 0.277E+03 0.434E+03   -.236E+02 -.117E+02 -.205E+02
   -.556E+02 0.265E+03 0.348E+03   0.328E+02 -.278E+03 -.368E+03   0.229E+02 0.131E+02 0.207E+02
   0.234E+03 -.102E+03 0.350E+03   -.248E+03 0.995E+02 -.369E+03   0.132E+02 0.216E+01 0.193E+02
   -.186E+03 0.855E+02 -.375E+03   0.197E+03 -.847E+02 0.397E+03   -.106E+02 -.759E+00 -.226E+02
   0.138E+03 0.338E+02 0.228E+03   -.124E+03 -.312E+02 -.225E+03   -.140E+02 -.262E+01 -.324E+01
   0.225E+03 -.516E+02 0.277E+03   -.226E+03 0.747E+02 -.296E+03   0.385E+00 -.231E+02 0.192E+02
   -.178E+03 -.479E+01 -.278E+03   0.172E+03 -.147E+02 0.300E+03   0.614E+01 0.195E+02 -.217E+02
   -.194E+03 0.799E+02 -.461E+03   0.203E+03 -.759E+02 0.486E+03   -.947E+01 -.411E+01 -.254E+02
   0.132E+03 -.233E+03 -.779E+02   -.136E+03 0.247E+03 0.576E+02   0.334E+01 -.135E+02 0.204E+02
   0.134E+03 -.309E+03 -.211E+03   -.137E+03 0.329E+03 0.202E+03   0.384E+01 -.193E+02 0.816E+01
   0.129E+03 0.287E+03 -.698E+02   -.129E+03 -.305E+03 0.439E+02   -.268E+00 0.182E+02 0.260E+02
   -.435E+03 0.464E+02 0.775E+02   0.455E+03 -.520E+02 -.854E+02   -.201E+02 0.559E+01 0.792E+01
   0.181E+03 0.337E+03 -.251E+02   -.187E+03 -.360E+03 0.914E+00   0.609E+01 0.229E+02 0.243E+02
   0.449E+02 0.124E+03 0.266E+01   -.428E+02 -.135E+03 -.278E+02   -.215E+01 0.113E+02 0.251E+02
   -.391E+03 0.872E+02 -.733E+02   0.417E+03 -.957E+02 0.554E+02   -.268E+02 0.856E+01 0.180E+02
   -.486E+03 0.171E+03 0.594E+02   0.506E+03 -.183E+03 -.648E+02   -.203E+02 0.121E+02 0.546E+01
   0.354E+03 -.390E+03 -.197E+03   -.378E+03 0.404E+03 0.168E+03   0.242E+02 -.137E+02 0.291E+02
   0.451E+03 -.358E+02 -.114E+03   -.471E+03 0.380E+02 0.121E+03   0.200E+02 -.224E+01 -.667E+01
   -.968E+02 0.280E+03 0.190E+03   0.990E+02 -.292E+03 -.182E+03   -.230E+01 0.124E+02 -.767E+01
   0.459E+03 -.196E+02 -.135E+03   -.476E+03 0.273E+02 0.144E+03   0.168E+02 -.776E+01 -.951E+01
   0.336E+03 -.395E+02 0.794E+02   -.356E+03 0.398E+02 -.603E+02   0.200E+02 -.347E+00 -.192E+02
   -.138E+03 0.227E+03 0.115E+03   0.139E+03 -.241E+03 -.946E+02   -.130E+01 0.136E+02 -.205E+02
   -.136E+03 0.304E+03 0.200E+03   0.142E+03 -.319E+03 -.193E+03   -.596E+01 0.153E+02 -.741E+01
   -.166E+03 -.322E+03 0.576E+01   0.170E+03 0.346E+03 0.187E+02   -.451E+01 -.238E+02 -.245E+02
   -.789E+02 -.270E+03 0.451E+02   0.795E+02 0.295E+03 -.232E+02   -.602E+00 -.254E+02 -.220E+02
   -.252E+03 -.309E+03 -.590E+02   0.240E+03 0.323E+03 0.803E+02   0.117E+02 -.140E+02 -.214E+02
 -----------------------------------------------------------------------------------------------
   0.186E+02 0.268E+01 0.333E+02   -.767E-12 -.227E-12 -.966E-12   -.186E+02 -.322E+01 -.333E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07338      6.40220      3.66546         0.053895     -0.071432     -0.038403
      1.42902      5.22517     11.28364        -0.002519     -0.002832      0.003796
      8.39330      1.27165      6.34743         0.003956      0.000888      0.015726
     -1.61247     10.64651      8.13571        -0.002738     -0.000024      0.004193
      3.75408      6.65661      1.72356         0.020117     -0.009862      0.018444
     -3.13258      7.95100      8.01609        -0.004375     -0.006789     -0.011686
      3.80474      4.08417      3.33213        -0.015350     -0.008393     -0.003229
      2.99600      7.84018     11.33724        -0.008156      0.004846      0.005852
      9.92804      3.87817      6.40443        -0.007539      0.007113      0.008841
     -3.80183     11.82666     13.06844        -0.008857      0.004187     -0.004908
     -1.64315      2.73940     12.98276        -0.004611      0.016658      0.012493
      5.31073      9.22240     12.94345        -0.004110      0.019621      0.023440
      8.48288      9.15060      1.56466        -0.005960      0.001726      0.002557
      1.56042      2.75915      1.47065         0.040770     -0.010121     -0.020219
      3.81592     11.83152      1.58184         0.047880     -0.002061      0.025415
     -1.59425      5.27141      8.15142        -0.003983     -0.003712     -0.005069
      3.06875      7.83876      8.22176         0.005902      0.002762      0.000688
     10.10998      3.85071      3.35856        -0.022684     -0.011251     -0.023901
      5.32375      1.37261      3.28863        -0.004492      0.005384     -0.002305
      1.46198     10.58697     11.22660         0.002545      0.012400     -0.001216
     -3.21310      8.00282     11.14840        -0.019187      0.011536     -0.014286
      8.35722      6.63921      6.21740        -0.001042     -0.010695      0.005405
      3.79970      4.15429      6.48907         0.012235     -0.005076     -0.024570
     -1.48102      2.63641      1.63293         0.027271      0.006935     -0.008866
     -1.60442     10.72568     11.24838         0.019732      0.000100      0.001938
     -1.58880      5.29288     11.33586         0.009930      0.019121      0.027139
      5.32544      1.33386      6.40160         0.009363     -0.006018      0.018658
      5.43645      9.16896      1.61351         0.012274      0.032854      0.006172
      5.30624      6.81225      6.53093         0.024264     -0.026391      0.014081
     -3.72032     11.78910      1.54853        -0.010866      0.018606      0.000710
      1.46803      5.15665      8.12719        -0.008222     -0.000688     -0.000976
      1.44419     10.59167      8.10380        -0.028873      0.026647      0.012669
      8.39950      1.26743      3.20429         0.011283      0.031944      0.007297
      8.35652      9.20588     12.89773        -0.008963      0.002658     -0.006114
      8.54589      6.56867      3.00467        -0.011026     -0.005585      0.010359
     10.57141      0.11791     12.88873        -0.010496     -0.003230     -0.019457
      1.41076      2.75274     12.92275        -0.012590      0.013769     -0.023655
     11.84072      1.25748      1.82955        -0.012727     -0.019263      0.004728
     -2.06442      9.30862     11.49521        -0.021120     -0.002790     -0.005923
     -0.09563      5.48345     11.80616        -0.000732     -0.000823     -0.008056
     -1.88361      6.94536      7.92779        -0.000139      0.002196      0.016314
      1.93292      6.56456      7.78734         0.014396      0.007388     -0.020242
      6.82503      1.50372      6.77182        -0.004713     -0.008402     -0.000279
      4.82115     10.89760     12.73261         0.006356     -0.016161     -0.019181
      6.83659      9.36055      2.17381         0.008433     -0.015968      0.007657
     -4.96999     10.59454     12.72334        -0.000810      0.007549     -0.002751
      8.83774      2.68536      2.89749         0.010259      0.006065      0.008420
      4.86601      5.41615      7.03483        -0.018561     -0.006953     -0.001589
      5.01270      3.04124      3.19389         0.017080     -0.010810      0.000337
      1.81909      8.94135     11.40280         0.009780     -0.003858      0.001909
     -0.05144     10.38363      7.70666         0.007810     -0.003244     -0.005835
      8.75095      4.96965      6.31772         0.012196     -0.029064     -0.019930
      0.00002      2.38058     12.48151         0.012245      0.002135      0.003630
      2.07918      1.08612      1.42125         0.004918      0.032895     -0.008331
      7.28767      6.16121      2.23458        -0.001164     -0.028796      0.040246
     11.43368      3.69129      2.25836        -0.004837      0.027468      0.012648
     -2.50240     11.74980     11.91465        -0.006032      0.006011     -0.001357
     -2.18143      4.18189     12.18716         0.000214     -0.006881      0.007575
     11.07591      4.22216      7.43865        -0.004028      0.018686     -0.000715
      4.47897      7.88745      7.23342        -0.021170      0.017403      0.015445
      4.76771      0.22825      7.32750         0.005567     -0.004688     -0.007314
      4.18702      8.11759     12.35433         0.005880      0.012107      0.007263
      4.82949      7.87320      2.25162        -0.006909     -0.057602      0.023557
      4.26127      0.33161      2.42368        -0.007525      0.003056     -0.010475
     -4.26368      7.66733      6.92434         0.002522     -0.027325     -0.003833
      1.96297      3.83198     11.94968        -0.021320      0.022025     -0.018665
      2.58076      3.77819      2.36063         0.011032     -0.003059     -0.017928
      2.49057     11.64754     12.11634         0.012430      0.006843      0.021022
      9.20436      7.81834      2.42061        -0.017213      0.005366     -0.004726
      1.98995     11.66244      7.12361        -0.004190      0.003507     -0.001968
      2.42127      4.11081      7.57250        -0.024547      0.006515      0.015133
     -4.51598      8.16358     12.29137        -0.006970      0.009104     -0.002623
      9.28751      0.23088      2.54090         0.005127      0.009250     -0.004448
     -0.04731      2.77719      2.11427        -0.018990      0.017133     -0.004768
     -0.18062     10.94240     11.70303        -0.051040     -0.007122     -0.000747
     -2.31468      6.58156     11.62692         0.004218     -0.023054     -0.015331
      0.06354      4.90655      7.64441        -0.001140      0.006650     -0.006739
      2.18308      9.32213      7.84434         0.021214     -0.040645     -0.004491
      4.60779      2.60190      6.72873         0.004182      0.002374      0.011017
      6.94148      9.05008     12.35931         0.006614      0.006244      0.010847
      4.52484     10.30751      2.01850        -0.023419      0.044025      0.024773
      2.34389      1.57831     12.77231        -0.004542     -0.004353      0.008190
      9.59019      5.48234      3.08485         0.017092      0.009098      0.020667
      6.77651      7.00422      6.87726         0.009699     -0.019919     -0.003054
      6.96445      1.02513      2.79275        -0.013408      0.010345     -0.001293
     -2.52950      9.47063      7.67221        -0.001168     -0.000608      0.004719
      2.34383      6.39745     11.79409        -0.007361     -0.009267      0.000120
      4.43472      5.55092      2.75227         0.031077     -0.006938      0.036799
     11.09314      1.49178     12.48909        -0.006430      0.002689      0.006200
     -4.37527     10.50529      2.03387        -0.004851      0.014788     -0.007194
      9.23818      2.45220      6.92723        -0.002936     -0.013474     -0.007108
     -1.56267      2.92625      0.13931         0.015640      0.006245     -0.016485
     -1.66642     11.02639      9.71099         0.007457     -0.005130     -0.000107
     -1.55895      4.90927      9.88570         0.002429     -0.008551     -0.015498
      3.52597      7.69312      9.83949        -0.007317      0.002558     -0.016580
      5.20881      0.85577      4.97768         0.004240      0.013002      0.003372
      5.47781      8.94309      0.12840        -0.010224      0.020464     -0.037861
     -3.12029     11.58933      0.14902        -0.002778      0.003620      0.007149
     10.53323      3.52757      4.95913         0.015812     -0.009143      0.006599
      5.01833      6.96068      5.04141         0.013352     -0.025653      0.009169
     -3.69943      8.03410      9.52342        -0.013088     -0.001169     -0.005869
      1.48044      4.97956      9.68736        -0.010365      0.026359      0.011540
      3.36707      4.31004      4.84561         0.001492     -0.019316      0.027295
     10.14127      0.10768     14.36512         0.020745     -0.005633      0.016157
      8.38489      8.92665     14.40162        -0.001037      0.009509      0.015028
      8.49516      1.00392      4.75172        -0.005509      0.013287     -0.012338
      1.53461     11.10725      9.51869        -0.013308     -0.021099     -0.032414
      1.42550      3.32921     14.32711        -0.010356      0.012797     -0.037390
      7.97118      6.89723      4.43559        -0.022312     -0.015589     -0.031104
 -----------------------------------------------------------------------------------
    total drift:                                0.025279     -0.543760      0.014824


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.00834268 eV

  energy  without entropy=    -1007.00834268  energy(sigma->0) =    -1007.00834268
 
 d Force =-0.3830881E-03[-0.245E-03,-0.521E-03]  d Energy = 0.3276690E-03-0.711E-03
 d Force =-0.2789169E+01[-0.279E+01,-0.279E+01]  d Ewald  =-0.2802615E+01 0.134E-01


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


    POTLOK:  cpu time      2.3457: real time      2.3513


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


 stress matrix after NEB project (eV)
     -0.34339     -0.14223     -0.03827
     -0.14519     -0.29958     -0.11265
     -0.03563     -0.11240     -0.36955
  FORCES: max atom, RMS     0.097375    0.027371
  FORCE total and by dimension    0.285762    0.071432
  Stress total and by dimension    0.643115    0.369551


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


    WAVPRE:  cpu time     11.8618: real time     11.9827
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45371.35 KBytes
  max/ min on nodes  :       1645.74        979.04

    ORTHCH:  cpu time      0.1716: real time      0.1720
    POTLOK:  cpu time      2.3560: real time      2.3617
    EDDIAG:  cpu time      0.5067: real time      0.5080
     LOOP+:  cpu time    117.1853: real time    117.5771


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      3.0617: real time      3.0692
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0711: real time      3.0787

 eigenvalue-minimisations  :  3190
 total energy-change (2. order) : 0.4175635E-02  (-0.1928606E+00)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1865198 magnetization       0.6361905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66285.75961758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.07467040
  PAW double counting   =     84488.73735806   -91926.29144278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.48274758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00417576 eV

  energy without entropy =    -1007.00417576  energy(sigma->0) =    -1007.00417576


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




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


    TRIAL :  cpu time      3.1633: real time      3.1712
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1646: real time      3.1726

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.6083637E-02  (-0.6083636E-02)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1865198 magnetization       0.6361905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66285.75961758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.07467040
  PAW double counting   =     84488.73735806   -91926.29144278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.48883122
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01025940 eV

  energy without entropy =    -1007.01025940  energy(sigma->0) =    -1007.01025940


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




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


    TRIAL :  cpu time      3.8273: real time      3.8367
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.8283: real time      3.8380

 eigenvalue-minimisations  :  4130
 total energy-change (2. order) :-0.4350284E-03  (-0.4350283E-03)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1865198 magnetization       0.6361905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66285.75961758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.07467040
  PAW double counting   =     84488.73735806   -91926.29144278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.48926625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01069442 eV

  energy without entropy =    -1007.01069442  energy(sigma->0) =    -1007.01069442


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




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


    TRIAL :  cpu time      3.0787: real time      3.0864
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0799: real time      3.0879

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.3020214E-04  (-0.3020150E-04)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1865198 magnetization       0.6361905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66285.75961758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.07467040
  PAW double counting   =     84488.73735806   -91926.29144278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.48929645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01072463 eV

  energy without entropy =    -1007.01072463  energy(sigma->0) =    -1007.01072463


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      2.5465: real time      2.5529
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      2.7002: real time      2.7070

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.5662834E-05  (-0.5664168E-05)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1482199 magnetization       0.6363401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66285.75961758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.07467040
  PAW double counting   =     84488.73735806   -91926.29144278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.48930212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01073029 eV

  energy without entropy =    -1007.01073029  energy(sigma->0) =    -1007.01073029


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4533
    SETDIJ:  cpu time      1.7988: real time      1.8031
    TRIAL :  cpu time      2.0229: real time      2.0282
    CORREC:  cpu time      3.2557: real time      3.2639
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.6842: real time      7.7036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1027287E-02  (-0.5868439E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1475797 magnetization       0.6362784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66288.55277102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.22862724
  PAW double counting   =     84486.42019940   -91922.90260091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.92076144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00970300 eV

  energy without entropy =    -1007.00970300  energy(sigma->0) =    -1007.00970300


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4652: real time      0.4663
    SETDIJ:  cpu time      1.8629: real time      1.8673
    TRIAL :  cpu time      1.9399: real time      1.9450
    CORREC:  cpu time      3.2346: real time      3.2427
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.6563: real time      7.6758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5600393E-04  (-0.2003138E-03)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1578051 magnetization       0.6363407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66288.19555798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.21414295
  PAW double counting   =     84486.12242767   -91922.47263021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.39574518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00975901 eV

  energy without entropy =    -1007.00975901  energy(sigma->0) =    -1007.00975901


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4564
    SETDIJ:  cpu time      1.8663: real time      1.8707
    TRIAL :  cpu time      1.8806: real time      1.8855
    CORREC:  cpu time      3.2810: real time      3.2892
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.6423: real time      7.6614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095410E-03  (-0.7249252E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1574622 magnetization       0.6364202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66287.72305808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.18911900
  PAW double counting   =     84486.16320832   -91922.95278011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.40406141
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00996855 eV

  energy without entropy =    -1007.00996855  energy(sigma->0) =    -1007.00996855


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




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


    POTLOK:  cpu time      0.5282: real time      0.5295
    SETDIJ:  cpu time      1.9251: real time      1.9297
    TRIAL :  cpu time      1.9149: real time      1.9199
    CORREC:  cpu time      3.3058: real time      3.3140
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.8269: real time      7.8487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5554318E-04  (-0.3005186E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1547766 magnetization       0.6364333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66287.63003655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.18293810
  PAW double counting   =     84486.32525080   -91923.12052937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.48525080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01002409 eV

  energy without entropy =    -1007.01002409  energy(sigma->0) =    -1007.01002409


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4586
    SETDIJ:  cpu time      1.8848: real time      1.8893
    TRIAL :  cpu time      1.9079: real time      1.9128
    CORREC:  cpu time      3.2278: real time      3.2358
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.6461: real time      7.6653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1617761E-04  (-0.3012862E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1512175 magnetization       0.6364282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66287.55349885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17982483
  PAW double counting   =     84486.35446264   -91923.02710238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.68133024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01004027 eV

  energy without entropy =    -1007.01004027  energy(sigma->0) =    -1007.01004027


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4723: real time      0.4734
    SETDIJ:  cpu time      1.8652: real time      1.8696
    TRIAL :  cpu time      1.8856: real time      1.8906
    CORREC:  cpu time      3.2596: real time      3.2677
    CHARGE:  cpu time      0.1863: real time      0.1867
    --------------------------------------------
      LOOP:  cpu time      7.6702: real time      7.6895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2548847E-04  (-0.4593941E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1494634 magnetization       0.6363458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66287.58586503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.18250144
  PAW double counting   =     84486.43465416   -91922.98173576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.77722431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01006576 eV

  energy without entropy =    -1007.01006576  energy(sigma->0) =    -1007.01006576


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




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


    POTLOK:  cpu time      0.5220: real time      0.5256
    SETDIJ:  cpu time      1.8769: real time      1.8814
    TRIAL :  cpu time      1.8896: real time      1.8945
    CORREC:  cpu time      3.2643: real time      3.2767
    CHARGE:  cpu time      0.1683: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      7.7222: real time      7.7483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2779500E-04  (-0.5648686E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1507191 magnetization       0.6363652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66287.61617877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.18622845
  PAW double counting   =     84486.38279294   -91922.88799241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.79254750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01009355 eV

  energy without entropy =    -1007.01009355  energy(sigma->0) =    -1007.01009355


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4926: real time      0.4938
    SETDIJ:  cpu time      1.8679: real time      1.8724
    TRIAL :  cpu time      1.9714: real time      1.9765
    CORREC:  cpu time     13.2354: real time     13.2684
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time     17.7214: real time     17.7656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6355162E-04  (-0.4295934E-03)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1749594 magnetization       0.6367352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66287.55896925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.18317570
  PAW double counting   =     84486.30735895   -91922.84551544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.81381079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01015710 eV

  energy without entropy =    -1007.01015710  energy(sigma->0) =    -1007.01015710


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.8973: real time      1.9018
    TRIAL :  cpu time      1.8966: real time      1.9016
    CORREC:  cpu time      3.2373: real time      3.2453
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.6443: real time      7.6634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7943125E-03  (-0.8298753E-03)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1701420 magnetization       0.6365997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66287.45412171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.16850331
  PAW double counting   =     84485.76763426   -91923.26923816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.93974421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00936279 eV

  energy without entropy =    -1007.00936279  energy(sigma->0) =    -1007.00936279


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4578
    SETDIJ:  cpu time      1.8781: real time      1.8827
    TRIAL :  cpu time      2.0081: real time      2.0134
    CORREC:  cpu time      3.3456: real time      3.3553
    CHARGE:  cpu time      0.1628: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      7.8526: real time      7.8736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7951431E-03  (-0.1312173E-03)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1642443 magnetization       0.6364876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66287.31167940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.16543267
  PAW double counting   =     84485.66411487   -91922.91116137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.33446844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01015793 eV

  energy without entropy =    -1007.01015793  energy(sigma->0) =    -1007.01015793


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4727
    SETDIJ:  cpu time      1.9226: real time      1.9272
    TRIAL :  cpu time      1.8964: real time      1.9013
    CORREC:  cpu time      3.2841: real time      3.2923
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.7319: real time      7.7525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9555856E-04  (-0.2053766E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1614658 magnetization       0.6364652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66287.35469156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17014141
  PAW double counting   =     84485.77004436   -91922.77708185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.53626958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01025349 eV

  energy without entropy =    -1007.01025349  energy(sigma->0) =    -1007.01025349


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4581
    SETDIJ:  cpu time      1.8722: real time      1.8767
    TRIAL :  cpu time      1.9107: real time      1.9157
    CORREC:  cpu time      3.2679: real time      3.2760
    EDDIAG:  cpu time      0.5017: real time      0.5029
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      8.1607: real time      8.1814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1870590E-05  (-0.6909853E-05)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1594839 magnetization       0.6364544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.67552964
  Ewald energy   TEWEN  =     -3166.23476751
  -Hartree energ DENC   =    -66287.41314234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17332606
  PAW double counting   =     84485.87057183   -91922.77759921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.58101543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01025536 eV

  energy without entropy =    -1007.01025536  energy(sigma->0) =    -1007.01025536


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


  average scaling for gradient   0.5118


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0596       2 -53.7849       3 -54.1758       4 -54.1686       5 -53.1790
       6 -51.7985       7 -52.3308       8 -51.8318       9 -51.6422      10-106.0162
      11-105.8757      12-105.3499      13-105.9454      14-105.5646      15-106.0884
      16-104.7034      17-105.2842      18-105.2600      19-105.7771      20-105.6341
      21-105.4431      22-104.8700      23-105.5102      24 -84.8733      25 -85.4821
      26 -85.1551      27 -86.0046      28 -85.4865      29 -84.1986      30 -85.0722
      31 -85.1372      32 -85.9869      33 -85.5789      34 -84.9044      35 -84.7536
      36 -84.9921      37 -85.4692      38-125.3031      39-125.4929      40-126.1722
      41-123.5033      42-125.2467      43-126.7892      44-125.1663      45-125.6257
      46-125.2870      47-125.5239      48-124.7311      49-124.2701      50-123.9303
      51-126.7887      52-123.5520      53-125.6065      54-125.3347      55-124.6334
      56-125.0317      57-125.6010      58-125.3355      59-123.4304      60-124.6385
      61-126.6888      62-123.7852      63-126.3697      64-125.4000      65-123.5221
      66-126.2673      67-124.2135      68-125.2391      69-125.1718      70-126.6901
      71-125.1951      72-125.0732      73-125.6722      74-125.0972      75-125.4983
      76-125.2941      77-124.9919      78-125.7780      79-125.8620      80-125.0435
      81-125.6964      82-125.6892      83-125.1997      84-124.5309      85-125.5809
      86-125.1102      87-124.9446      88-125.9476      89-125.2476      90-125.2979
      91-125.0221      92-125.2855      93-126.5524      94-125.0904      95-123.6834
      96-125.9103      97-125.5470      98-125.3529      99-123.5544     100-124.3726
     101-123.6931     102-126.2361     103-124.0333     104-125.3673     105-125.2773
     106-126.6185     107-125.8757     108-125.5235     109-125.5417
 
 
 
 E-fermi :  -1.5464     XC(G=0):  -6.4940     alpha+bet : -5.9266

 Fermi energy:        -1.5464005858

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1238      1.00000
      2    -140.1153      1.00000
      3    -139.7333      1.00000
      4    -139.1079      1.00000
      5    -138.2653      1.00000
      6    -137.7638      1.00000
      7    -137.7376      1.00000
      8    -137.5750      1.00000
      9    -118.1243      1.00000
     10    -106.9136      1.00000
     11    -106.8403      1.00000
     12    -106.7699      1.00000
     13    -106.6992      1.00000
     14    -106.5990      1.00000
     15    -106.4603      1.00000
     16    -106.3873      1.00000
     17    -106.3361      1.00000
     18    -106.2675      1.00000
     19    -106.1701      1.00000
     20    -106.1097      1.00000
     21    -106.0832      1.00000
     22    -105.6957      1.00000
     23    -105.5274      1.00000
     24     -94.3754      1.00000
     25     -94.3641      1.00000
     26     -94.3571      1.00000
     27     -94.3498      1.00000
     28     -94.2918      1.00000
     29     -94.2858      1.00000
     30     -93.9711      1.00000
     31     -93.9656      1.00000
     32     -93.9132      1.00000
     33     -93.4119      1.00000
     34     -93.3181      1.00000
     35     -93.2145      1.00000
     36     -92.5261      1.00000
     37     -92.4648      1.00000
     38     -92.4460      1.00000
     39     -92.0091      1.00000
     40     -91.9967      1.00000
     41     -91.9683      1.00000
     42     -91.9572      1.00000
     43     -91.9364      1.00000
     44     -91.9254      1.00000
     45     -91.8317      1.00000
     46     -91.7713      1.00000
     47     -91.7643      1.00000
     48     -74.6240      1.00000
     49     -74.1198      1.00000
     50     -73.1375      1.00000
     51     -66.6533      1.00000
     52     -66.6424      1.00000
     53     -66.6314      1.00000
     54     -66.5812      1.00000
     55     -66.5680      1.00000
     56     -66.5591      1.00000
     57     -66.5116      1.00000
     58     -66.5042      1.00000
     59     -66.4820      1.00000
     60     -66.4427      1.00000
     61     -66.4309      1.00000
     62     -66.4116      1.00000
     63     -66.3536      1.00000
     64     -66.3308      1.00000
     65     -66.3007      1.00000
     66     -66.2181      1.00000
     67     -66.1890      1.00000
     68     -66.1574      1.00000
     69     -66.1421      1.00000
     70     -66.1197      1.00000
     71     -66.0956      1.00000
     72     -66.0883      1.00000
     73     -66.0638      1.00000
     74     -66.0337      1.00000
     75     -66.0264      1.00000
     76     -66.0047      1.00000
     77     -65.9575      1.00000
     78     -65.9379      1.00000
     79     -65.9028      1.00000
     80     -65.8702      1.00000
     81     -65.8582      1.00000
     82     -65.8371      1.00000
     83     -65.8364      1.00000
     84     -65.8237      1.00000
     85     -65.8052      1.00000
     86     -65.7757      1.00000
     87     -65.4736      1.00000
     88     -65.4109      1.00000
     89     -65.3862      1.00000
     90     -65.2965      1.00000
     91     -65.2556      1.00000
     92     -65.2138      1.00000
     93     -25.5980      1.00000
     94     -25.2686      1.00000
     95     -24.9469      1.00000
     96     -24.9117      1.00000
     97     -24.8779      1.00000
     98     -24.8462      1.00000
     99     -24.5875      1.00000
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    387       1.8794      0.00000
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    390       4.1088      0.00000
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    520       9.4844      0.00000
 Fermi energy:        -1.5464005858

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1238      1.00000
      2    -140.1153      1.00000
      3    -139.7333      1.00000
      4    -139.1071      1.00000
      5    -138.2653      1.00000
      6    -137.7638      1.00000
      7    -137.7376      1.00000
      8    -137.5750      1.00000
      9    -116.8585      1.00000
     10    -106.9135      1.00000
     11    -106.8403      1.00000
     12    -106.7698      1.00000
     13    -106.6992      1.00000
     14    -106.5990      1.00000
     15    -106.4603      1.00000
     16    -106.3873      1.00000
     17    -106.3361      1.00000
     18    -106.2675      1.00000
     19    -106.1701      1.00000
     20    -106.1097      1.00000
     21    -106.0832      1.00000
     22    -105.6955      1.00000
     23    -105.5274      1.00000
     24     -94.3754      1.00000
     25     -94.3642      1.00000
     26     -94.3571      1.00000
     27     -94.3498      1.00000
     28     -94.2918      1.00000
     29     -94.2858      1.00000
     30     -93.9711      1.00000
     31     -93.9656      1.00000
     32     -93.9132      1.00000
     33     -93.4115      1.00000
     34     -93.3174      1.00000
     35     -93.2125      1.00000
     36     -92.5262      1.00000
     37     -92.4648      1.00000
     38     -92.4460      1.00000
     39     -92.0091      1.00000
     40     -91.9966      1.00000
     41     -91.9683      1.00000
     42     -91.9572      1.00000
     43     -91.9364      1.00000
     44     -91.9253      1.00000
     45     -91.8317      1.00000
     46     -91.7713      1.00000
     47     -91.7643      1.00000
     48     -72.8022      1.00000
     49     -72.7442      1.00000
     50     -72.7018      1.00000
     51     -66.6533      1.00000
     52     -66.6424      1.00000
     53     -66.6314      1.00000
     54     -66.5812      1.00000
     55     -66.5680      1.00000
     56     -66.5591      1.00000
     57     -66.5115      1.00000
     58     -66.5043      1.00000
     59     -66.4820      1.00000
     60     -66.4427      1.00000
     61     -66.4309      1.00000
     62     -66.4116      1.00000
     63     -66.3536      1.00000
     64     -66.3308      1.00000
     65     -66.3008      1.00000
     66     -66.2181      1.00000
     67     -66.1890      1.00000
     68     -66.1574      1.00000
     69     -66.1421      1.00000
     70     -66.1196      1.00000
     71     -66.0956      1.00000
     72     -66.0881      1.00000
     73     -66.0638      1.00000
     74     -66.0337      1.00000
     75     -66.0264      1.00000
     76     -66.0047      1.00000
     77     -65.9574      1.00000
     78     -65.9379      1.00000
     79     -65.9028      1.00000
     80     -65.8702      1.00000
     81     -65.8582      1.00000
     82     -65.8370      1.00000
     83     -65.8364      1.00000
     84     -65.8237      1.00000
     85     -65.8052      1.00000
     86     -65.7757      1.00000
     87     -65.4728      1.00000
     88     -65.4108      1.00000
     89     -65.3861      1.00000
     90     -65.2965      1.00000
     91     -65.2556      1.00000
     92     -65.2138      1.00000
     93     -25.5980      1.00000
     94     -25.2686      1.00000
     95     -24.9469      1.00000
     96     -24.9115      1.00000
     97     -24.8739      1.00000
     98     -24.8458      1.00000
     99     -24.5875      1.00000
    100     -24.4221      1.00000
    101     -24.3529      1.00000
    102     -24.2699      1.00000
    103     -24.1945      1.00000
    104     -24.1482      1.00000
    105     -24.1060      1.00000
    106     -23.8533      1.00000
    107     -23.5518      1.00000
    108     -23.2631      1.00000
    109     -23.2305      1.00000
    110     -23.0922      1.00000
    111     -22.9805      1.00000
    112     -22.8460      1.00000
    113     -22.8397      1.00000
    114     -22.7969      1.00000
    115     -22.6117      1.00000
    116     -22.5351      1.00000
    117     -22.5190      1.00000
    118     -22.4059      1.00000
    119     -22.3982      1.00000
    120     -22.3742      1.00000
    121     -22.3503      1.00000
    122     -22.2671      1.00000
    123     -22.2506      1.00000
    124     -22.2277      1.00000
    125     -22.1981      1.00000
    126     -22.1814      1.00000
    127     -22.1687      1.00000
    128     -21.9877      1.00000
    129     -21.9711      1.00000
    130     -21.9557      1.00000
    131     -21.9391      1.00000
    132     -21.9278      1.00000
    133     -21.9122      1.00000
    134     -21.8804      1.00000
    135     -21.8747      1.00000
    136     -21.8643      1.00000
    137     -21.8586      1.00000
    138     -21.8172      1.00000
    139     -21.8075      1.00000
    140     -21.7821      1.00000
    141     -21.7661      1.00000
    142     -21.7482      1.00000
    143     -21.7248      1.00000
    144     -21.7134      1.00000
    145     -21.6975      1.00000
    146     -21.6748      1.00000
    147     -21.6598      1.00000
    148     -21.6233      1.00000
    149     -21.2444      1.00000
    150     -21.2115      1.00000
    151     -21.1154      1.00000
    152     -21.0552      1.00000
    153     -20.8388      1.00000
    154     -20.6827      1.00000
    155     -20.5183      1.00000
    156     -20.4052      1.00000
    157     -20.3877      1.00000
    158     -20.2403      1.00000
    159     -20.0140      1.00000
    160     -19.9022      1.00000
    161     -19.7831      1.00000
    162     -19.7464      1.00000
    163     -19.6690      1.00000
    164     -19.5340      1.00000
    165     -14.0186      1.00000
    166     -13.2232      1.00000
    167     -13.1540      1.00000
    168     -12.9305      1.00000
    169     -12.6491      1.00000
    170     -12.4377      1.00000
    171     -12.1280      1.00000
    172     -12.0430      1.00000
    173     -11.8245      1.00000
    174     -11.8015      1.00000
    175     -11.7346      1.00000
    176     -11.4992      1.00000
    177     -11.4143      1.00000
    178     -11.0812      1.00000
    179     -10.8680      1.00000
    180     -10.7230      1.00000
    181     -10.6711      1.00000
    182     -10.6207      1.00000
    183     -10.5117      1.00000
    184     -10.3625      1.00000
    185     -10.2120      1.00000
    186     -10.1643      1.00000
    187     -10.0448      1.00000
    188     -10.0323      1.00000
    189     -10.0026      1.00000
    190      -9.8687      1.00000
    191      -9.8067      1.00000
    192      -9.7723      1.00000
    193      -9.6359      1.00000
    194      -9.5752      1.00000
    195      -9.5004      1.00000
    196      -9.3638      1.00000
    197      -9.3465      1.00000
    198      -9.2707      1.00000
    199      -9.1982      1.00000
    200      -9.1825      1.00000
    201      -9.1222      1.00000
    202      -9.0741      1.00000
    203      -9.0109      1.00000
    204      -8.9920      1.00000
    205      -8.9525      1.00000
    206      -8.9217      1.00000
    207      -8.8701      1.00000
    208      -8.8538      1.00000
    209      -8.8238      1.00000
    210      -8.8189      1.00000
    211      -8.7387      1.00000
    212      -8.7111      1.00000
    213      -8.6321      1.00000
    214      -8.5249      1.00000
    215      -8.4989      1.00000
    216      -8.4513      1.00000
    217      -8.4036      1.00000
    218      -8.3167      1.00000
    219      -8.2712      1.00000
    220      -8.2236      1.00000
    221      -8.1516      1.00000
    222      -8.0567      1.00000
    223      -8.0075      1.00000
    224      -7.9153      1.00000
    225      -7.6934      1.00000
    226      -7.5982      1.00000
    227      -7.5150      1.00000
    228      -7.4996      1.00000
    229      -7.3242      1.00000
    230      -7.3093      1.00000
    231      -7.2683      1.00000
    232      -7.2359      1.00000
    233      -7.1147      1.00000
    234      -7.0863      1.00000
    235      -7.0194      1.00000
    236      -6.9338      1.00000
    237      -6.9113      1.00000
    238      -6.8360      1.00000
    239      -6.7821      1.00000
    240      -6.7488      1.00000
    241      -6.6804      1.00000
    242      -6.6220      1.00000
    243      -6.5839      1.00000
    244      -6.5571      1.00000
    245      -6.5416      1.00000
    246      -6.5327      1.00000
    247      -6.5007      1.00000
    248      -6.4574      1.00000
    249      -6.4515      1.00000
    250      -6.4295      1.00000
    251      -6.4028      1.00000
    252      -6.3920      1.00000
    253      -6.3586      1.00000
    254      -6.3501      1.00000
    255      -6.3303      1.00000
    256      -6.3051      1.00000
    257      -6.2683      1.00000
    258      -6.2360      1.00000
    259      -6.2000      1.00000
    260      -6.1901      1.00000
    261      -6.1656      1.00000
    262      -6.0977      1.00000
    263      -6.0791      1.00000
    264      -6.0573      1.00000
    265      -6.0004      1.00000
    266      -5.9544      1.00000
    267      -5.9364      1.00000
    268      -5.9105      1.00000
    269      -5.8351      1.00000
    270      -5.8272      1.00000
    271      -5.8060      1.00000
    272      -5.7783      1.00000
    273      -5.7560      1.00000
    274      -5.7205      1.00000
    275      -5.7044      1.00000
    276      -5.6918      1.00000
    277      -5.6623      1.00000
    278      -5.5070      1.00000
    279      -5.4675      1.00000
    280      -5.4624      1.00000
    281      -5.4269      1.00000
    282      -5.4126      1.00000
    283      -5.3680      1.00000
    284      -5.3331      1.00000
    285      -5.3165      1.00000
    286      -5.3053      1.00000
    287      -5.2502      1.00000
    288      -5.2362      1.00000
    289      -5.2050      1.00000
    290      -5.1969      1.00000
    291      -5.1574      1.00000
    292      -5.1388      1.00000
    293      -5.1047      1.00000
    294      -5.0754      1.00000
    295      -5.0709      1.00000
    296      -5.0608      1.00000
    297      -5.0407      1.00000
    298      -5.0320      1.00000
    299      -5.0262      1.00000
    300      -5.0108      1.00000
    301      -4.9895      1.00000
    302      -4.9633      1.00000
    303      -4.9452      1.00000
    304      -4.9082      1.00000
    305      -4.8850      1.00000
    306      -4.8340      1.00000
    307      -4.7993      1.00000
    308      -4.7574      1.00000
    309      -4.7038      1.00000
    310      -4.6802      1.00000
    311      -4.6654      1.00000
    312      -4.6306      1.00000
    313      -4.6008      1.00000
    314      -4.5322      1.00000
    315      -4.5236      1.00000
    316      -4.5050      1.00000
    317      -4.4898      1.00000
    318      -4.4581      1.00000
    319      -4.4484      1.00000
    320      -4.4351      1.00000
    321      -4.4036      1.00000
    322      -4.3606      1.00000
    323      -4.3224      1.00000
    324      -4.3086      1.00000
    325      -4.2720      1.00000
    326      -4.2578      1.00000
    327      -4.2457      1.00000
    328      -4.2318      1.00000
    329      -4.2203      1.00000
    330      -4.1496      1.00000
    331      -4.1422      1.00000
    332      -4.1056      1.00000
    333      -4.0752      1.00000
    334      -4.0642      1.00000
    335      -4.0462      1.00000
    336      -4.0429      1.00000
    337      -4.0046      1.00000
    338      -3.9959      1.00000
    339      -3.9780      1.00000
    340      -3.9343      1.00000
    341      -3.9246      1.00000
    342      -3.9018      1.00000
    343      -3.8850      1.00000
    344      -3.8436      1.00000
    345      -3.8200      1.00000
    346      -3.8067      1.00000
    347      -3.7521      1.00000
    348      -3.7435      1.00000
    349      -3.7060      1.00000
    350      -3.6636      1.00000
    351      -3.6482      1.00000
    352      -3.6300      1.00000
    353      -3.6024      1.00000
    354      -3.5639      1.00000
    355      -3.5609      1.00000
    356      -3.5432      1.00000
    357      -3.5077      1.00000
    358      -3.4674      1.00000
    359      -3.4434      1.00000
    360      -3.4014      1.00000
    361      -3.3499      1.00000
    362      -3.3463      1.00000
    363      -3.3133      1.00000
    364      -3.3045      1.00000
    365      -3.2978      1.00000
    366      -3.2499      1.00000
    367      -3.2091      1.00000
    368      -3.1377      1.00000
    369      -3.0260      1.00000
    370      -2.9762      1.00000
    371      -2.9277      1.00000
    372      -2.8367      1.00000
    373      -2.8263      1.00000
    374      -2.8119      1.00000
    375      -2.7210      1.00000
    376      -2.6907      1.00000
    377      -2.6557      1.00000
    378      -2.5339      1.00000
    379      -2.5187      1.00000
    380      -2.4968      1.00000
    381      -2.4339      1.00000
    382      -2.3203      1.00000
    383      -2.2217      1.00000
    384      -2.1212      1.00000
    385      -2.0952      1.00000
    386       0.0068      0.00000
    387       1.8971      0.00000
    388       3.3010      0.00000
    389       3.8314      0.00000
    390       4.1140      0.00000
    391       4.1820      0.00000
    392       4.6184      0.00000
    393       4.6771      0.00000
    394       4.8706      0.00000
    395       4.9043      0.00000
    396       4.9453      0.00000
    397       5.0127      0.00000
    398       5.1864      0.00000
    399       5.2939      0.00000
    400       5.4060      0.00000
    401       5.5082      0.00000
    402       5.5326      0.00000
    403       5.5714      0.00000
    404       5.6277      0.00000
    405       5.6360      0.00000
    406       5.6842      0.00000
    407       5.7645      0.00000
    408       5.8226      0.00000
    409       5.8579      0.00000
    410       6.0365      0.00000
    411       6.1047      0.00000
    412       6.2062      0.00000
    413       6.2685      0.00000
    414       6.3527      0.00000
    415       6.3725      0.00000
    416       6.3960      0.00000
    417       6.4320      0.00000
    418       6.4684      0.00000
    419       6.4923      0.00000
    420       6.5459      0.00000
    421       6.5636      0.00000
    422       6.6336      0.00000
    423       6.6826      0.00000
    424       6.7230      0.00000
    425       6.7410      0.00000
    426       6.7922      0.00000
    427       6.8016      0.00000
    428       6.8395      0.00000
    429       6.8679      0.00000
    430       6.8914      0.00000
    431       6.9174      0.00000
    432       6.9473      0.00000
    433       6.9802      0.00000
    434       6.9975      0.00000
    435       7.0207      0.00000
    436       7.0511      0.00000
    437       7.0920      0.00000
    438       7.1156      0.00000
    439       7.1735      0.00000
    440       7.1794      0.00000
    441       7.2008      0.00000
    442       7.2153      0.00000
    443       7.2645      0.00000
    444       7.2900      0.00000
    445       7.3134      0.00000
    446       7.3414      0.00000
    447       7.3582      0.00000
    448       7.3923      0.00000
    449       7.4246      0.00000
    450       7.4457      0.00000
    451       7.5187      0.00000
    452       7.5485      0.00000
    453       7.5515      0.00000
    454       7.5846      0.00000
    455       7.6108      0.00000
    456       7.6433      0.00000
    457       7.6658      0.00000
    458       7.6930      0.00000
    459       7.7310      0.00000
    460       7.7408      0.00000
    461       7.7505      0.00000
    462       7.7808      0.00000
    463       7.8043      0.00000
    464       7.8182      0.00000
    465       7.8303      0.00000
    466       7.8506      0.00000
    467       7.8994      0.00000
    468       7.9483      0.00000
    469       7.9517      0.00000
    470       7.9860      0.00000
    471       8.0148      0.00000
    472       8.0274      0.00000
    473       8.0449      0.00000
    474       8.0716      0.00000
    475       8.1027      0.00000
    476       8.1467      0.00000
    477       8.1777      0.00000
    478       8.1992      0.00000
    479       8.2334      0.00000
    480       8.2692      0.00000
    481       8.2779      0.00000
    482       8.3084      0.00000
    483       8.3174      0.00000
    484       8.3693      0.00000
    485       8.4035      0.00000
    486       8.4176      0.00000
    487       8.4624      0.00000
    488       8.4728      0.00000
    489       8.5381      0.00000
    490       8.5600      0.00000
    491       8.6023      0.00000
    492       8.6354      0.00000
    493       8.6534      0.00000
    494       8.6769      0.00000
    495       8.6914      0.00000
    496       8.7180      0.00000
    497       8.7506      0.00000
    498       8.7890      0.00000
    499       8.8187      0.00000
    500       8.8449      0.00000
    501       8.8802      0.00000
    502       8.9116      0.00000
    503       8.9164      0.00000
    504       8.9667      0.00000
    505       9.0193      0.00000
    506       9.0271      0.00000
    507       9.0460      0.00000
    508       9.0615      0.00000
    509       9.1373      0.00000
    510       9.1756      0.00000
    511       9.1983      0.00000
    512       9.2166      0.00000
    513       9.2377      0.00000
    514       9.2822      0.00000
    515       9.3187      0.00000
    516       9.3354      0.00000
    517       9.3577      0.00000
    518       9.3946      0.00000
    519       9.4113      0.00000
    520       9.4875      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
-79.635  16.905 -16.812   0.060   0.006  -0.019   0.052   0.006
 16.905   3.728  -6.520  -0.007  -0.002   0.001  -0.006  -0.002
-16.812  -6.520  15.655   0.016  -0.003   0.003   0.009  -0.004
  0.060  -0.007   0.016 -75.543  -0.294  -0.063 -65.832  -0.246
  0.006  -0.002  -0.003  -0.294 -76.341   0.235  -0.246 -66.500
 -0.019   0.001   0.003  -0.063   0.235 -76.269  -0.054   0.193
  0.052  -0.006   0.009 -65.832  -0.246  -0.054 -57.420  -0.206
  0.006  -0.002  -0.004  -0.246 -66.500   0.193  -0.206 -57.981
 -0.017   0.000   0.004  -0.054   0.193 -66.440  -0.047   0.159
  0.026  -0.011   0.004   7.044  -0.168  -0.024   3.723  -0.153
  0.007   0.003  -0.004  -0.168   6.597   0.153  -0.153   3.317
 -0.005   0.003  -0.003  -0.024   0.153   6.639  -0.020   0.142
 -0.068   0.009   0.006  -0.024   0.001   0.040  -0.023   0.001
 -0.313   0.073  -0.068   0.005   0.044   0.001   0.004   0.039
 -0.268   0.062  -0.070  -0.023   0.009   0.015  -0.020   0.008
  0.248  -0.069   0.093   0.001  -0.012   0.013   0.001  -0.011
 -0.387   0.088  -0.072  -0.044   0.004  -0.015  -0.039   0.004
  0.061  -0.002  -0.001   0.008  -0.005  -0.031   0.008  -0.004
  0.316  -0.042  -0.030  -0.007  -0.026  -0.005  -0.006  -0.024
  0.263  -0.040  -0.007   0.020  -0.003  -0.011   0.017  -0.004
 -0.263   0.048   0.034  -0.005   0.004  -0.012  -0.004   0.004
  0.393  -0.049  -0.052   0.030  -0.002   0.016   0.027  -0.002
 -0.051  -0.006  -0.011   0.008   0.006   0.020   0.011   0.006
 -0.295  -0.018  -0.057   0.007   0.009   0.006   0.008   0.005
 -0.240  -0.004  -0.054  -0.016  -0.003   0.004  -0.013  -0.003
  0.252   0.007   0.049   0.006   0.006   0.007   0.006   0.006
 -0.366  -0.027  -0.066  -0.016   0.000  -0.009  -0.011  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.011  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.004   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.003   0.011   0.029  -0.032   0.009   0.027
  0.001   0.000  -0.002  -0.007  -0.034  -0.014  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.003   0.004   0.154   0.075   0.054   0.123   0.064
  0.002   0.003  -0.001  -0.040  -0.041   0.198  -0.029  -0.035
 -0.005  -0.004   0.002   0.085   0.095  -0.060   0.066   0.075
 -0.003  -0.004   0.000  -0.097   0.023  -0.082  -0.078   0.015
 -0.001   0.001  -0.006  -0.060  -0.257   0.205  -0.051  -0.212
 -0.004  -0.001   0.000  -0.013   0.247   0.005  -0.006   0.204
 -0.009  -0.008  -0.004  -0.035   0.018   0.094  -0.030   0.015
 pseudopotential strength for first ion, spin component:           2
-79.546  16.660 -16.633   0.057   0.009  -0.032   0.050   0.008
 16.660   3.727  -6.584  -0.006  -0.003   0.006  -0.005  -0.003
-16.633  -6.584  15.544   0.015   0.002  -0.006   0.008   0.001
  0.057  -0.006   0.015 -75.189   0.038  -0.017 -65.531   0.038
  0.009  -0.003   0.002   0.038 -75.115  -0.052   0.038 -65.456
 -0.032   0.006  -0.006  -0.017  -0.052 -75.146  -0.012  -0.045
  0.050  -0.005   0.008 -65.531   0.038  -0.012 -57.165   0.037
  0.008  -0.003   0.001   0.038 -65.456  -0.045   0.037 -57.094
 -0.027   0.005  -0.005  -0.012  -0.045 -65.478  -0.008  -0.038
  0.022  -0.013   0.003   7.383  -0.039  -0.033   4.014  -0.046
  0.013   0.004  -0.008  -0.039   7.305  -0.018  -0.046   3.925
 -0.020   0.001  -0.004  -0.033  -0.018   7.255  -0.034  -0.015
 -0.015   0.016  -0.017  -0.031  -0.005   0.036  -0.028  -0.004
  0.057   0.015  -0.013   0.007   0.044  -0.005   0.005   0.039
  0.044  -0.002   0.003  -0.020   0.015   0.014  -0.017   0.013
 -0.067   0.016  -0.021  -0.005  -0.029   0.009  -0.004  -0.025
  0.042   0.026  -0.019  -0.043   0.001  -0.021  -0.038   0.001
  0.034  -0.009  -0.032   0.017   0.003  -0.026   0.016   0.003
  0.009  -0.017  -0.126  -0.010  -0.027   0.003  -0.008  -0.024
 -0.012  -0.008  -0.072   0.015  -0.012  -0.010   0.013  -0.011
  0.036   0.004   0.085   0.003   0.023  -0.008   0.003   0.020
  0.044  -0.024  -0.174   0.027   0.001   0.023   0.024   0.001
 -0.050  -0.016   0.017  -0.003  -0.003   0.016   0.001  -0.002
 -0.064  -0.029   0.065   0.011   0.012  -0.003   0.012   0.007
 -0.015  -0.005   0.041  -0.008   0.009   0.002  -0.006   0.008
 -0.017  -0.003  -0.036  -0.003  -0.016   0.004  -0.002  -0.013
 -0.108  -0.043   0.080  -0.010  -0.004  -0.016  -0.005  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.013   0.033
 -0.002   0.001   0.006   0.020  -0.033   0.071   0.020  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.020  -0.044  -0.075  -0.013  -0.038
  0.000   0.000  -0.002  -0.033  -0.093   0.084  -0.026  -0.068
  0.001   0.001  -0.002   0.034   0.090   0.037   0.030   0.065
  0.005  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.019  -0.152  -0.054  -0.025  -0.135
  0.003  -0.001   0.003  -0.073   0.129  -0.218  -0.069   0.113
 -0.004  -0.002  -0.004   0.074  -0.002   0.108   0.066  -0.003
 -0.004  -0.002  -0.003   0.041   0.162   0.259   0.040   0.148
  0.000  -0.002   0.003   0.108   0.319  -0.296   0.099   0.282
 -0.003  -0.003   0.001  -0.154  -0.264  -0.126  -0.133  -0.243
 -0.008  -0.007  -0.004   0.015  -0.021   0.065   0.018  -0.020
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.896   0.002  -0.032  -0.085   0.012   0.034   0.092  -0.011  -0.001  -0.002   0.000  -0.057  -0.127  -0.030   0.009
  0.005   0.002   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.032  -0.001   2.704   0.475  -0.035  -0.751  -0.506   0.040   0.023   0.013  -0.001  -0.068  -0.050  -0.013   0.029
 -0.000  -0.085   0.000   0.475   3.989  -0.680  -0.506  -2.124   0.732   0.013   0.058  -0.019  -0.006   0.059  -0.002   0.013
 -0.001   0.012   0.000  -0.035  -0.680   3.837   0.040   0.732  -1.959  -0.001  -0.019   0.053   0.012  -0.007   0.012  -0.005
 -0.001   0.034   0.000  -0.751  -0.506   0.040   0.803   0.538  -0.046  -0.021  -0.014   0.001   0.075   0.055   0.014  -0.031
  0.000   0.092   0.000  -0.506  -2.124   0.732   0.538   2.269  -0.788  -0.014  -0.059   0.020   0.007  -0.064   0.002  -0.014
  0.001  -0.011  -0.000   0.040   0.732  -1.959  -0.046  -0.788   2.089   0.001   0.020  -0.053  -0.013   0.008  -0.013   0.006
 -0.000  -0.001  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.002   0.000   0.013   0.058  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.019   0.053   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.000   0.001   0.000
  0.000  -0.057  -0.000  -0.068  -0.006   0.012   0.075   0.007  -0.013  -0.003  -0.001   0.000   1.959   0.017   0.085  -0.183
 -0.001  -0.127   0.001  -0.050   0.059  -0.007   0.055  -0.064   0.008  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.056
 -0.001  -0.030   0.001  -0.013  -0.002   0.012   0.014   0.002  -0.013  -0.000   0.000   0.001   0.085  -0.029   1.932   0.214
  0.001   0.009  -0.002   0.029   0.013  -0.005  -0.031  -0.014   0.006   0.001   0.000   0.000  -0.183   0.056   0.214   1.567
 -0.001  -0.179   0.001  -0.062   0.017   0.040   0.067  -0.018  -0.043  -0.002   0.001   0.001  -0.008  -0.016  -0.001  -0.010
 -0.000  -0.005   0.000   0.028   0.027  -0.007  -0.030  -0.030   0.008   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000  -0.000  -0.038   0.023   0.000   0.042  -0.026   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.037   0.000  -0.012  -0.020   0.010   0.013   0.022  -0.011  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.022
  0.001  -0.072  -0.000   0.020   0.015   0.007  -0.022  -0.017  -0.008   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.027  -0.016  -0.005   0.030   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000  -0.000  -0.005   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.003  -0.001  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.003  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000   0.002   0.000  -0.043  -0.033  -0.008   0.033   0.033   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.021   0.036  -0.065  -0.018  -0.038   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.003   0.002   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.009  -0.016  -0.009  -0.009   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.008  -0.000   0.023   0.109  -0.065  -0.022  -0.104   0.062   0.001   0.003  -0.002   0.000  -0.002   0.001   0.003
 -0.000  -0.003  -0.000  -0.008  -0.086   0.033   0.015   0.079  -0.032  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.004   0.007  -0.040   0.007  -0.008   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000   0.004  -0.003  -0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.006  -0.002  -0.006   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.044  -0.001  -0.018  -0.012  -0.001   0.020   0.013   0.002  -0.001  -0.000  -0.000   0.067  -0.010  -0.071   0.161
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.018   0.000   0.007   0.003  -0.002  -0.002  -0.001   0.000   0.001   0.001  -0.000  -0.012   0.007   0.018  -0.034
 -0.000  -0.012   0.000   0.003   0.005  -0.001  -0.001   0.009  -0.005   0.001   0.002  -0.001  -0.017   0.000   0.017  -0.040
 -0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.000  -0.005   0.012  -0.000  -0.001   0.002  -0.008  -0.002   0.005  -0.014
 -0.000   0.020  -0.000  -0.002  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.014  -0.008  -0.019   0.037
  0.000   0.013  -0.000  -0.001   0.009  -0.005  -0.002  -0.026   0.013  -0.000  -0.000  -0.000   0.019  -0.000  -0.019   0.043
  0.000   0.002  -0.000   0.000  -0.005   0.012   0.001   0.013  -0.024  -0.000  -0.000  -0.000   0.009   0.002  -0.005   0.016
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.067  -0.000  -0.012  -0.017  -0.008   0.014   0.019   0.009  -0.000  -0.001  -0.000   0.076  -0.017  -0.085   0.186
 -0.000  -0.010   0.000   0.007   0.000  -0.002  -0.008  -0.000   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.045
 -0.000  -0.071   0.001   0.018   0.017   0.005  -0.019  -0.019  -0.005   0.001   0.001   0.000  -0.085   0.021   0.097  -0.211
  0.000   0.161  -0.001  -0.034  -0.040  -0.014   0.037   0.043   0.016  -0.001  -0.001  -0.001   0.186  -0.045  -0.211   0.462
  0.000   0.015   0.000   0.005  -0.004  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.011   0.000  -0.010   0.025
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.032
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.005   0.007   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001  -0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.001   0.002
  0.000  -0.000   0.000   0.004   0.000  -0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.004  -0.003  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.001   0.002
  0.000  -0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.006  -0.004   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2721: real time      0.2728
    STRESS:  cpu time      2.9003: real time      2.9074
    FORCOR:  cpu time      0.4257: real time      0.4267
    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   964.67553   964.67553   964.67553
  Ewald   -1025.72738   267.87860 -2408.72589  3037.59266 -1987.61338  2405.75454
  Hartree 21960.94523 23417.47935 20909.01985  2753.17237 -1856.31388  2255.31819
  E(xc)   -4578.23515 -4577.76116 -4577.03744     0.28619    -0.18526     0.50711
  Local  -36280.73172-39066.44343-33866.53001 -5791.08477  3852.16596 -4669.45910
  n-local   446.56239   443.82358   432.99630    -3.48364     8.67579     0.78456
  augment  3755.64554  3767.75459  3759.73899    -0.05445    -3.88869     4.25011
  Kinetic 14755.15438 14780.44040 14783.70460     3.57320   -12.91388     3.19359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.71119    -2.15255    -2.15807     0.00157    -0.07335     0.34901
  in kB      -1.15541    -1.45342    -1.45715     0.00106    -0.04953     0.23565
  external pressure =       -1.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2372.86
      direct lattice vectors                 reciprocal lattice vectors
    13.790614541  0.051448646 -0.089591781     0.072358383  0.042021116  0.000318095
    -6.856475001 11.805925532  0.079479171    -0.000317165  0.084520939 -0.000283673
    -0.092080959  0.048466201 14.543546036     0.000447479 -0.000203039  0.068762532

  length of vectors
    13.791001525 13.652744927 14.543918289     0.083675629  0.084522010  0.068764287


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.403E+02 -.136E+03 0.448E+02   0.374E+02 0.137E+03 -.423E+02   0.295E+01 -.956E+00 -.251E+01
   -.171E+03 0.187E+03 -.132E+03   0.175E+03 -.180E+03 0.135E+03   -.358E+01 -.672E+01 -.277E+01
   -.247E+03 0.206E+03 -.163E+03   0.252E+03 -.198E+03 0.166E+03   -.500E+01 -.863E+01 -.343E+01
   0.247E+03 -.142E+03 0.134E+03   -.253E+03 0.135E+03 -.135E+03   0.533E+01 0.741E+01 0.124E+01
   0.866E+03 -.166E+03 0.624E+03   -.884E+03 0.164E+03 -.639E+03   0.180E+02 0.220E+01 0.150E+02
   0.243E+03 -.169E+03 0.190E+03   -.244E+03 0.161E+03 -.188E+03   0.155E+01 0.795E+01 -.152E+01
   0.374E+03 0.986E+02 0.129E+03   -.377E+03 -.106E+03 -.126E+03   0.302E+01 0.706E+01 -.295E+01
   -.231E+03 0.791E+02 -.207E+03   0.234E+03 -.743E+02 0.203E+03   -.332E+01 -.487E+01 0.341E+01
   -.278E+03 0.152E+03 -.287E+03   0.283E+03 -.145E+03 0.285E+03   -.439E+01 -.643E+01 0.274E+01
   -.202E+03 -.120E+03 0.152E+03   0.201E+03 0.118E+03 -.151E+03   0.976E+00 0.207E+01 -.120E+01
   0.281E+03 -.492E+02 0.169E+03   -.281E+03 0.488E+02 -.168E+03   0.546E+00 0.394E+00 -.153E+01
   -.119E+03 0.118E+03 0.246E+03   0.114E+03 -.121E+03 -.248E+03   0.494E+01 0.362E+01 0.167E+01
   -.311E+03 -.257E+02 -.924E+02   0.313E+03 0.252E+02 0.923E+02   -.160E+01 0.492E+00 0.103E+00
   0.944E+02 -.132E+03 -.131E+03   -.920E+02 0.135E+03 0.135E+03   -.239E+01 -.231E+01 -.345E+01
   0.213E+03 0.101E+03 -.116E+03   -.211E+03 -.991E+02 0.115E+03   -.257E+01 -.220E+01 0.105E+01
   -.940E+02 0.273E+03 0.156E+03   0.875E+02 -.271E+03 -.159E+03   0.655E+01 -.228E+01 0.231E+01
   -.175E+03 -.194E+03 0.202E+03   0.181E+03 0.191E+03 -.194E+03   -.568E+01 0.278E+01 -.720E+01
   -.283E+03 -.965E+02 0.275E+03   0.287E+03 0.956E+02 -.267E+03   -.394E+01 0.884E+00 -.800E+01
   -.771E+01 0.379E+03 0.239E+03   0.622E+01 -.372E+03 -.239E+03   0.148E+01 -.685E+01 0.622E+00
   0.222E+02 -.332E+03 -.208E+03   -.201E+02 0.324E+03 0.210E+03   -.219E+01 0.765E+01 -.261E+01
   0.253E+03 0.140E+03 -.244E+03   -.255E+03 -.140E+03 0.236E+03   0.201E+01 -.624E+00 0.703E+01
   -.513E+02 -.317E+03 -.267E+03   0.556E+02 0.314E+03 0.272E+03   -.421E+01 0.276E+01 -.504E+01
   0.233E+03 0.230E+03 -.297E+03   -.234E+03 -.225E+03 0.292E+03   0.912E+00 -.492E+01 0.584E+01
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 -----------------------------------------------------------------------------------------------
   0.188E+02 0.275E+01 0.332E+02   -.117E-11 -.284E-12 0.227E-12   -.187E+02 -.325E+01 -.333E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07535      6.39784      3.66492        -0.000619      0.006595      0.010102
      1.42918      5.22516     11.28314        -0.008343      0.000268     -0.014065
      8.39440      1.27090      6.34818        -0.014822     -0.013814     -0.022363
     -1.61300     10.64638      8.13461        -0.001963     -0.004265      0.007292
      3.75541      6.65587      1.72474        -0.010437     -0.028071     -0.009403
     -3.13296      7.95053      8.01488        -0.003544      0.000635      0.006632
      3.80453      4.08326      3.33134         0.030175      0.006828      0.062770
      2.99597      7.84025     11.33670         0.015233     -0.021382     -0.001427
      9.92872      3.87745      6.40426         0.015618     -0.018876     -0.007160
     -3.80277     11.82693     13.06681         0.015444      0.001776     -0.001745
     -1.64297      2.73922     12.98258         0.006042     -0.008008     -0.023671
      5.31089      9.22219     12.94362         0.005537      0.018189     -0.036881
      8.48238      9.15089      1.56466         0.037299     -0.005813     -0.009170
      1.56142      2.76016      1.46854         0.017836     -0.011883     -0.038282
      3.81779     11.83213      1.58234        -0.022615      0.028323     -0.008917
     -1.59437      5.27132      8.15088         0.004545     -0.003604     -0.007846
      3.06933      7.83858      8.22106        -0.016894     -0.003979     -0.002269
     10.11082      3.85045      3.35806        -0.025076     -0.018063      0.018063
      5.32424      1.37265      3.28858        -0.005931     -0.022401      0.003557
      1.46193     10.58698     11.22584        -0.005193      0.009731     -0.003626
     -3.21468      8.00267     11.14655         0.005352      0.000781     -0.005882
      8.35764      6.63776      6.21698         0.008359     -0.016178     -0.007351
      3.79972      4.15358      6.48837         0.006819     -0.006661      0.023067
     -1.48018      2.63764      1.63241        -0.025217     -0.028960      0.017043
     -1.60439     10.72581     11.24771        -0.061444     -0.025713     -0.028790
     -1.58868      5.29276     11.33578         0.012031     -0.013691     -0.026712
      5.32625      1.33310      6.40243        -0.006756      0.006132     -0.013445
      5.43634      9.16971      1.61377        -0.025233      0.008143     -0.003891
      5.30737      6.81098      6.53124        -0.045966      0.008772      0.007123
     -3.72132     11.79079      1.54716        -0.007506     -0.004415      0.014949
      1.46778      5.15659      8.12594         0.016239      0.025401      0.023991
      1.44330     10.59169      8.10261         0.027313     -0.051020     -0.026666
      8.39993      1.26820      3.20444         0.032535     -0.013467     -0.012553
      8.35702      9.20562     12.89677        -0.013520     -0.003492      0.025091
      8.54625      6.56786      3.00469         0.029834     -0.006486     -0.005862
     10.57248      0.11673     12.88821         0.036355     -0.015630      0.038960
      1.41068      2.75226     12.92165         0.021673     -0.000045     -0.068673
     11.84188      1.25721      1.83035         0.027160      0.050283      0.002865
     -2.06535      9.30862     11.49390        -0.024212      0.008603     -0.009572
     -0.09585      5.48330     11.80582         0.004554      0.009170      0.009163
     -1.88344      6.94569      7.92798         0.006153      0.004488      0.024546
      1.93372      6.56433      7.78521         0.014999     -0.010180     -0.030060
      6.82548      1.50254      6.77213         0.018812     -0.012875      0.013344
      4.82160     10.89725     12.72974        -0.011780      0.012877     -0.042024
      6.83680      9.36011      2.17402        -0.015563     -0.015481      0.013220
     -4.97072     10.59480     12.72178        -0.004642      0.006246     -0.003110
      8.83841      2.68574      2.89743         0.010061      0.026440     -0.003391
      4.86554      5.41558      7.03507        -0.025858     -0.011912      0.019011
      5.01377      3.04074      3.19378        -0.000722      0.010864     -0.001265
      1.81949      8.94111     11.40207        -0.010212      0.024700      0.005987
     -0.05145     10.38332      7.70499        -0.025736     -0.009186     -0.017434
      8.75163      4.96741      6.31598        -0.016608     -0.007565     -0.036750
      0.00076      2.37972     12.48049        -0.026653     -0.006950     -0.011701
      2.07950      1.08706      1.42069         0.005353      0.029793     -0.012584
      7.28899      6.15838      2.23500         0.022452     -0.059667     -0.010368
     11.43456      3.69187      2.25847         0.021993      0.010473     -0.013825
     -2.50290     11.75018     11.91295        -0.007349      0.004888     -0.005318
     -2.18145      4.18147     12.18691        -0.001207      0.006586      0.010606
     11.07599      4.22216      7.43866        -0.015132      0.026298      0.004706
      4.47942      7.88772      7.23300         0.030801     -0.017320     -0.017081
      4.76801      0.22717      7.32710        -0.005432     -0.023604      0.004008
      4.18722      8.11740     12.35391        -0.002053      0.014775      0.009857
      4.82943      7.87113      2.25140         0.032197      0.024363     -0.009822
      4.26144      0.33147      2.42364        -0.009494      0.007581     -0.005349
     -4.26350      7.66609      6.92296         0.004579     -0.043074     -0.017802
      1.96276      3.83139     11.94785        -0.018079     -0.001966     -0.024248
      2.58195      3.77827      2.35952         0.005805     -0.002363     -0.041074
      2.49060     11.64778     12.11631        -0.041165     -0.004830     -0.003203
      9.20374      7.81799      2.42029        -0.027668     -0.007903     -0.002258
      1.98989     11.66238      7.12278        -0.000598     -0.003960      0.002005
      2.42061      4.11025      7.57286         0.000615     -0.015196      0.003328
     -4.51681      8.16361     12.29030        -0.005873      0.002619     -0.003750
      9.28829      0.23071      2.54120        -0.001835      0.032088      0.000940
     -0.04696      2.77815      2.11395         0.040770      0.025733     -0.004414
     -0.18219     10.94178     11.70244         0.036943     -0.005500      0.025428
     -2.31483      6.58094     11.62542        -0.022007      0.021321     -0.012651
      0.06379      4.90658      7.64325        -0.027056      0.006672     -0.020211
      2.18339      9.32110      7.84346        -0.029912      0.041767      0.006525
      4.60872      2.60139      6.72972         0.013514     -0.007003      0.028528
      6.94208      9.04963     12.35885        -0.013951      0.003173      0.009948
      4.52445     10.30898      2.02002         0.027043     -0.031900      0.047377
      2.34405      1.57751     12.77235        -0.015298      0.013796      0.012329
      9.59204      5.48279      3.08619         0.029148      0.026844      0.034530
      6.77703      7.00257      6.87755         0.036821     -0.025736      0.023045
      6.96500      1.02554      2.79268         0.001922      0.018198     -0.006160
     -2.53034      9.47037      7.67118        -0.003417     -0.000368      0.003112
      2.34436      6.39695     11.79427        -0.000726      0.006012      0.014113
      4.43598      5.55063      2.75372         0.016367     -0.029623      0.042794
     11.09386      1.49083     12.48908        -0.004859      0.011652      0.005659
     -4.37693     10.50699      2.03307        -0.019620      0.031862     -0.006485
      9.23915      2.45115      6.92743         0.008910     -0.001249      0.009579
     -1.56184      2.92681      0.13870         0.025478      0.005503      0.002745
     -1.66612     11.02632      9.70986         0.015429     -0.007777     -0.002699
     -1.55855      4.90842      9.88493         0.007820     -0.004425      0.028210
      3.52581      7.69280      9.83853        -0.016124      0.001279      0.019022
      5.20954      0.85568      4.97797         0.005885      0.016799      0.016001
      5.47703      8.94531      0.12744        -0.019408      0.052834      0.058161
     -3.12095     11.59049      0.14795        -0.005714      0.006222     -0.003267
     10.53487      3.52630      4.95924         0.016418     -0.013039     -0.005917
      5.01975      6.95833      5.04127         0.033949     -0.042567      0.012179
     -3.70108      8.03411      9.52203        -0.029216     -0.002271     -0.021881
      1.47973      4.98078      9.68659        -0.022454      0.047149     -0.000775
      3.36646      4.30828      4.84616        -0.014533     -0.044600     -0.025179
     10.14371      0.10547     14.36564         0.040406     -0.017096      0.001996
      8.38554      8.92609     14.40121        -0.001861      0.014473     -0.003203
      8.49568      1.00392      4.75142        -0.005246      0.020112      0.017751
      1.53352     11.10665      9.51692        -0.023004     -0.005967      0.024538
      1.42532      3.32915     14.32475        -0.016060      0.035395     -0.011819
      7.97041      6.89651      4.43436        -0.017182     -0.002437      0.007508
 -----------------------------------------------------------------------------------
    total drift:                                0.036197     -0.499629     -0.095199


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.01025536 eV

  energy  without entropy=    -1007.01025536  energy(sigma->0) =    -1007.01025536
 
 d Force = 0.2247911E-02[ 0.148E-02, 0.302E-02]  d Energy = 0.1912678E-02 0.335E-03
 d Force =-0.4034929E+01[-0.403E+01,-0.404E+01]  d Ewald  =-0.3846097E+01-0.189E+00


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


    POTLOK:  cpu time      2.3091: real time      2.3147


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


 stress matrix after NEB project (eV)
     -1.71119      0.00449      0.34901
      0.00157     -2.15255     -0.07360
      0.35166     -0.07335     -2.15807
  FORCES: max atom, RMS     0.080937    0.035436
  FORCE total and by dimension    0.369963    0.068673
  Stress total and by dimension    3.532023    2.158071
 Conjugate gradient step on ions:
 trial-energy change:   -0.001913  1 .order   -0.002171   -0.003014   -0.001328
  (g-gl).g = 0.339E-02      g.g   = 0.412E-02  gl.gl    = 0.534E-02
 g(Force)  = 0.394E-02   g(Stress)= 0.183E-03 ortho     = 0.485E-03
 gamma     =   0.63434
 trial     =   0.68047
 opt step  =   1.21666  (harmonic =   1.21666) maximal distance =0.00379553
 next E    = -1007.011038   (d E  =  -0.00269)


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


    WAVPRE:  cpu time      0.0190: real time      0.0192
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45370.90 KBytes
  max/ min on nodes  :       1645.52        979.04

    ORTHCH:  cpu time      0.1671: real time      0.1675
    POTLOK:  cpu time      2.3118: real time      2.3174
    EDDIAG:  cpu time      0.5675: real time      0.5691
     LOOP+:  cpu time    129.6611: real time    130.0002


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      3.0784: real time      3.0863
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0854: real time      3.0941

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.4007631E-02  (-0.1191488E+00)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1594839 magnetization       0.6364544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66288.74614828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.06625457
  PAW double counting   =     84485.93748080   -91922.77061410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.16203456
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00624586 eV

  energy without entropy =    -1007.00624586  energy(sigma->0) =    -1007.00624586


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




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


    TRIAL :  cpu time      3.2915: real time      3.2996
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2931: real time      3.3013

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.3829270E-02  (-0.3829270E-02)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1594839 magnetization       0.6364544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66288.74614828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.06625457
  PAW double counting   =     84485.93748080   -91922.77061410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.16586383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01007513 eV

  energy without entropy =    -1007.01007513  energy(sigma->0) =    -1007.01007513


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




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


    TRIAL :  cpu time      3.9041: real time      3.9138
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.9053: real time      3.9153

 eigenvalue-minimisations  :  4090
 total energy-change (2. order) :-0.2530421E-03  (-0.2530427E-03)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1594839 magnetization       0.6364544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66288.74614828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.06625457
  PAW double counting   =     84485.93748080   -91922.77061410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.16611687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01032817 eV

  energy without entropy =    -1007.01032817  energy(sigma->0) =    -1007.01032817


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




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


    TRIAL :  cpu time      2.9243: real time      2.9316
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9257: real time      2.9333

 eigenvalue-minimisations  :  2900
 total energy-change (2. order) :-0.1782690E-04  (-0.1782661E-04)
 number of electron     771.0000010 magnetization       1.0000001
 augmentation part      164.1594839 magnetization       0.6364544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66288.74614828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.06625457
  PAW double counting   =     84485.93748080   -91922.77061410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.16613470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01034600 eV

  energy without entropy =    -1007.01034600  energy(sigma->0) =    -1007.01034600


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      2.3172: real time      2.3230
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1682: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      2.4864: real time      2.4931

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.3500099E-05  (-0.3500617E-05)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1575484 magnetization       0.6361799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66288.74614828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.06625457
  PAW double counting   =     84485.93748080   -91922.77061410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.16613820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01034950 eV

  energy without entropy =    -1007.01034950  energy(sigma->0) =    -1007.01034950


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4744: real time      0.4756
    SETDIJ:  cpu time      1.7986: real time      1.8029
    TRIAL :  cpu time      1.8785: real time      1.8834
    CORREC:  cpu time      3.1991: real time      3.2071
    CHARGE:  cpu time      0.1530: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.5044: real time      7.5235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5509594E-03  (-0.2839471E-04)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1566043 magnetization       0.6361550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66291.26681538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.21697798
  PAW double counting   =     84479.99041021   -91916.66981344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.94937361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00979854 eV

  energy without entropy =    -1007.00979854  energy(sigma->0) =    -1007.00979854


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4554
    SETDIJ:  cpu time      1.9111: real time      1.9156
    TRIAL :  cpu time      1.8802: real time      1.8852
    CORREC:  cpu time      3.3557: real time      3.3641
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.7575: real time      7.7773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2239580E-04  (-0.1024385E-03)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1577431 magnetization       0.6362761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66290.97163576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.20325676
  PAW double counting   =     84479.97388920   -91916.55618353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.32796331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00982094 eV

  energy without entropy =    -1007.00982094  energy(sigma->0) =    -1007.00982094


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4550
    SETDIJ:  cpu time      1.8526: real time      1.8570
    TRIAL :  cpu time      1.9460: real time      1.9511
    CORREC:  cpu time      3.2580: real time      3.2662
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      7.6763: real time      7.6960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007292E-03  (-0.3940970E-04)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1566811 magnetization       0.6362950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66290.29823366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.15918574
  PAW double counting   =     84481.45569233   -91918.19714777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.79823402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00992167 eV

  energy without entropy =    -1007.00992167  energy(sigma->0) =    -1007.00992167


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4586
    SETDIJ:  cpu time      1.8837: real time      1.8882
    TRIAL :  cpu time      2.0422: real time      2.0475
    CORREC:  cpu time      3.2642: real time      3.2724
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.8009: real time      7.8208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3116483E-04  (-0.1936480E-04)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1548799 magnetization       0.6362785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66290.09980916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.14487971
  PAW double counting   =     84482.07408006   -91918.83148782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.96643132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00995283 eV

  energy without entropy =    -1007.00995283  energy(sigma->0) =    -1007.00995283


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4543
    SETDIJ:  cpu time      1.8692: real time      1.8736
    TRIAL :  cpu time      1.9190: real time      1.9262
    CORREC:  cpu time      3.3165: real time      3.3248
    CHARGE:  cpu time      0.1525: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.7112: real time      7.7329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1439970E-04  (-0.3515081E-04)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1526149 magnetization       0.6363178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66289.92371528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.13535971
  PAW double counting   =     84482.29488613   -91918.98370702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.20160648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00996723 eV

  energy without entropy =    -1007.00996723  energy(sigma->0) =    -1007.00996723


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      1.8730: real time      1.8774
    TRIAL :  cpu time      1.8939: real time      1.8988
    CORREC:  cpu time      3.3247: real time      3.3330
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.7017: real time      7.7211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3674855E-04  (-0.1524779E-04)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1521426 magnetization       0.6363556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66289.83870501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.12958445
  PAW double counting   =     84482.72385850   -91919.39609293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.29746469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01000398 eV

  energy without entropy =    -1007.01000398  energy(sigma->0) =    -1007.01000398


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4724: real time      0.4735
    SETDIJ:  cpu time      1.9001: real time      1.9047
    TRIAL :  cpu time      1.9150: real time      1.9200
    CORREC:  cpu time      2.8466: real time      2.8535
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.2921: real time      7.3102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2640855E-04  ( 0.7014690E-04)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1552844 magnetization       0.6364581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66289.72801018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.12398393
  PAW double counting   =     84482.84234885   -91919.50953866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.40763004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01003039 eV

  energy without entropy =    -1007.01003039  energy(sigma->0) =    -1007.01003039


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




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


    POTLOK:  cpu time      0.4817: real time      0.4829
    SETDIJ:  cpu time      1.8855: real time      1.8901
    TRIAL :  cpu time      1.9180: real time      1.9229
    CORREC:  cpu time      3.2964: real time      3.3046
    CHARGE:  cpu time      0.1695: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      7.7524: real time      7.7720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6115509E-04  (-0.2136306E-04)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1562550 magnetization       0.6364579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66289.52857125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.11409176
  PAW double counting   =     84482.75837230   -91919.52032635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.50247371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01009154 eV

  energy without entropy =    -1007.01009154  energy(sigma->0) =    -1007.01009154


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.9084: real time      1.9130
    TRIAL :  cpu time      1.8874: real time      1.8923
    CORREC:  cpu time      3.2364: real time      3.2444
    CHARGE:  cpu time      0.1528: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.6449: real time      7.6640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1992387E-04  (-0.5700745E-05)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1565317 magnetization       0.6364336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66289.64199353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.11879159
  PAW double counting   =     84482.80575493   -91919.62663497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.33484520
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01011147 eV

  energy without entropy =    -1007.01011147  energy(sigma->0) =    -1007.01011147


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4651: real time      0.4662
    SETDIJ:  cpu time      1.8851: real time      1.8896
    TRIAL :  cpu time      1.9579: real time      1.9635
    CORREC:  cpu time      3.3150: real time      3.3233
    EDDIAG:  cpu time      0.5454: real time      0.5467
    CHARGE:  cpu time      0.1645: real time      0.1649
    --------------------------------------------
      LOOP:  cpu time      8.3343: real time      8.3556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2589717E-05  (-0.3659620E-05)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1568376 magnetization       0.6364207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.59989021
  Ewald energy   TEWEN  =     -3163.20791610
  -Hartree energ DENC   =    -66289.63308540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.11879660
  PAW double counting   =     84482.72613078   -91919.53067361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.36009812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01011406 eV

  energy without entropy =    -1007.01011406  energy(sigma->0) =    -1007.01011406


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


  average scaling for gradient   0.5769


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0697       2 -53.7844       3 -54.1771       4 -54.1715       5 -53.1769
       6 -51.8013       7 -52.3356       8 -51.8330       9 -51.6430      10-106.0171
      11-105.8772      12-105.3485      13-105.9463      14-105.5716      15-106.0844
      16-104.7033      17-105.2780      18-105.2604      19-105.7754      20-105.6424
      21-105.4453      22-104.8758      23-105.5095      24 -84.8767      25 -85.4830
      26 -85.1548      27 -86.0035      28 -85.4924      29 -84.1983      30 -85.0737
      31 -85.1336      32 -85.9873      33 -85.5770      34 -84.9051      35 -84.7548
      36 -84.9921      37 -85.4709      38-125.3040      39-125.4908      40-126.1726
      41-123.5046      42-125.2413      43-126.7901      44-125.1628      45-125.6327
      46-125.2905      47-125.5263      48-124.7316      49-124.2714      50-123.9335
      51-126.7908      52-123.5562      53-125.6087      54-125.3383      55-124.6367
      56-125.0341      57-125.6013      58-125.3359      59-123.4326      60-124.6334
      61-126.6899      62-123.7841      63-126.3703      64-125.4005      65-123.5265
      66-126.2667      67-124.2231      68-125.2457      69-125.1720      70-126.6911
      71-125.1922      72-125.0764      73-125.6641      74-125.1008      75-125.5060
      76-125.2946      77-124.9915      78-125.7703      79-125.8592      80-125.0433
      81-125.7010      82-125.6899      83-125.1994      84-124.5360      85-125.5797
      86-125.1121      87-124.9433      88-125.9501      89-125.2483      90-125.2969
      91-125.0249      92-125.2928      93-126.5528      94-125.0863      95-123.6829
      96-125.9072      97-125.5534      98-125.3548      99-123.5517     100-124.3719
     101-123.6962     102-126.2330     103-124.0349     104-125.3625     105-125.2759
     106-126.6169     107-125.8808     108-125.5326     109-125.5463
 
 
 
 E-fermi :  -1.5477     XC(G=0):  -6.4938     alpha+bet : -5.9261

 Fermi energy:        -1.5476639089

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1252      1.00000
      2    -140.1183      1.00000
      3    -139.7328      1.00000
      4    -139.1060      1.00000
      5    -138.2702      1.00000
      6    -137.7650      1.00000
      7    -137.7405      1.00000
      8    -137.5759      1.00000
      9    -118.1353      1.00000
     10    -106.9098      1.00000
     11    -106.8410      1.00000
     12    -106.7705      1.00000
     13    -106.7006      1.00000
     14    -106.5972      1.00000
     15    -106.4684      1.00000
     16    -106.3939      1.00000
     17    -106.3352      1.00000
     18    -106.2695      1.00000
     19    -106.1686      1.00000
     20    -106.1033      1.00000
     21    -106.0834      1.00000
     22    -105.7011      1.00000
     23    -105.5272      1.00000
     24     -94.3769      1.00000
     25     -94.3673      1.00000
     26     -94.3585      1.00000
     27     -94.3528      1.00000
     28     -94.2932      1.00000
     29     -94.2889      1.00000
     30     -93.9707      1.00000
     31     -93.9653      1.00000
     32     -93.9129      1.00000
     33     -93.4102      1.00000
     34     -93.3163      1.00000
     35     -93.2128      1.00000
     36     -92.5310      1.00000
     37     -92.4697      1.00000
     38     -92.4510      1.00000
     39     -92.0105      1.00000
     40     -91.9997      1.00000
     41     -91.9698      1.00000
     42     -91.9585      1.00000
     43     -91.9394      1.00000
     44     -91.9284      1.00000
     45     -91.8326      1.00000
     46     -91.7722      1.00000
     47     -91.7652      1.00000
     48     -74.6330      1.00000
     49     -74.1330      1.00000
     50     -73.1476      1.00000
     51     -66.6490      1.00000
     52     -66.6384      1.00000
     53     -66.6277      1.00000
     54     -66.5817      1.00000
     55     -66.5686      1.00000
     56     -66.5597      1.00000
     57     -66.5121      1.00000
     58     -66.5049      1.00000
     59     -66.4824      1.00000
     60     -66.4439      1.00000
     61     -66.4322      1.00000
     62     -66.4129      1.00000
     63     -66.3517      1.00000
     64     -66.3289      1.00000
     65     -66.2989      1.00000
     66     -66.2260      1.00000
     67     -66.1968      1.00000
     68     -66.1653      1.00000
     69     -66.1485      1.00000
     70     -66.1263      1.00000
     71     -66.0949      1.00000
     72     -66.0945      1.00000
     73     -66.0628      1.00000
     74     -66.0326      1.00000
     75     -66.0284      1.00000
     76     -66.0066      1.00000
     77     -65.9591      1.00000
     78     -65.9362      1.00000
     79     -65.9011      1.00000
     80     -65.8637      1.00000
     81     -65.8565      1.00000
     82     -65.8365      1.00000
     83     -65.8307      1.00000
     84     -65.8238      1.00000
     85     -65.7988      1.00000
     86     -65.7757      1.00000
     87     -65.4789      1.00000
     88     -65.4162      1.00000
     89     -65.3915      1.00000
     90     -65.2960      1.00000
     91     -65.2553      1.00000
     92     -65.2135      1.00000
     93     -25.5985      1.00000
     94     -25.2689      1.00000
     95     -24.9493      1.00000
     96     -24.9105      1.00000
     97     -24.8737      1.00000
     98     -24.8455      1.00000
     99     -24.5872      1.00000
    100     -24.4197      1.00000
    101     -24.3532      1.00000
    102     -24.2697      1.00000
    103     -24.1972      1.00000
    104     -24.1743      1.00000
    105     -24.1414      1.00000
    106     -23.8543      1.00000
    107     -23.5765      1.00000
    108     -23.2615      1.00000
    109     -23.2321      1.00000
    110     -23.0926      1.00000
    111     -23.0217      1.00000
    112     -22.8449      1.00000
    113     -22.8377      1.00000
    114     -22.7963      1.00000
    115     -22.6075      1.00000
    116     -22.5330      1.00000
    117     -22.5168      1.00000
    118     -22.4277      1.00000
    119     -22.4064      1.00000
    120     -22.3950      1.00000
    121     -22.3582      1.00000
    122     -22.2719      1.00000
    123     -22.2555      1.00000
    124     -22.2274      1.00000
    125     -22.1995      1.00000
    126     -22.1878      1.00000
    127     -22.1698      1.00000
    128     -21.9977      1.00000
    129     -21.9881      1.00000
    130     -21.9585      1.00000
    131     -21.9477      1.00000
    132     -21.9301      1.00000
    133     -21.9280      1.00000
    134     -21.9056      1.00000
    135     -21.8772      1.00000
    136     -21.8630      1.00000
    137     -21.8611      1.00000
    138     -21.8233      1.00000
    139     -21.8036      1.00000
    140     -21.7925      1.00000
    141     -21.7651      1.00000
    142     -21.7471      1.00000
    143     -21.7268      1.00000
    144     -21.7160      1.00000
    145     -21.6973      1.00000
    146     -21.6764      1.00000
    147     -21.6634      1.00000
    148     -21.6223      1.00000
    149     -21.3213      1.00000
    150     -21.2320      1.00000
    151     -21.1808      1.00000
    152     -21.0784      1.00000
    153     -20.9407      1.00000
    154     -20.6836      1.00000
    155     -20.5219      1.00000
    156     -20.4074      1.00000
    157     -20.3980      1.00000
    158     -20.2411      1.00000
    159     -20.0147      1.00000
    160     -19.9020      1.00000
    161     -19.7866      1.00000
    162     -19.7493      1.00000
    163     -19.6699      1.00000
    164     -19.5382      1.00000
    165     -14.0181      1.00000
    166     -13.2215      1.00000
    167     -13.1525      1.00000
    168     -12.9302      1.00000
    169     -12.6556      1.00000
    170     -12.4402      1.00000
    171     -12.1279      1.00000
    172     -12.0416      1.00000
    173     -11.8266      1.00000
    174     -11.8019      1.00000
    175     -11.7346      1.00000
    176     -11.5009      1.00000
    177     -11.4181      1.00000
    178     -11.1059      1.00000
    179     -10.8777      1.00000
    180     -10.7241      1.00000
    181     -10.6728      1.00000
    182     -10.6354      1.00000
    183     -10.5196      1.00000
    184     -10.3632      1.00000
    185     -10.2130      1.00000
    186     -10.1658      1.00000
    187     -10.0455      1.00000
    188     -10.0359      1.00000
    189     -10.0050      1.00000
    190      -9.8701      1.00000
    191      -9.8074      1.00000
    192      -9.7749      1.00000
    193      -9.6418      1.00000
    194      -9.5781      1.00000
    195      -9.5014      1.00000
    196      -9.3647      1.00000
    197      -9.3516      1.00000
    198      -9.2860      1.00000
    199      -9.2038      1.00000
    200      -9.1911      1.00000
    201      -9.1268      1.00000
    202      -9.0801      1.00000
    203      -9.0133      1.00000
    204      -9.0052      1.00000
    205      -8.9538      1.00000
    206      -8.9293      1.00000
    207      -8.8729      1.00000
    208      -8.8553      1.00000
    209      -8.8258      1.00000
    210      -8.8208      1.00000
    211      -8.7374      1.00000
    212      -8.7181      1.00000
    213      -8.6342      1.00000
    214      -8.5274      1.00000
    215      -8.5259      1.00000
    216      -8.4537      1.00000
    217      -8.4052      1.00000
    218      -8.3256      1.00000
    219      -8.3179      1.00000
    220      -8.2519      1.00000
    221      -8.2021      1.00000
    222      -8.1320      1.00000
    223      -8.0425      1.00000
    224      -7.9646      1.00000
    225      -7.8076      1.00000
    226      -7.6532      1.00000
    227      -7.5411      1.00000
    228      -7.5166      1.00000
    229      -7.4042      1.00000
    230      -7.3254      1.00000
    231      -7.3037      1.00000
    232      -7.2376      1.00000
    233      -7.1217      1.00000
    234      -7.1083      1.00000
    235      -7.0428      1.00000
    236      -6.9400      1.00000
    237      -6.9153      1.00000
    238      -6.8408      1.00000
    239      -6.8363      1.00000
    240      -6.7675      1.00000
    241      -6.6873      1.00000
    242      -6.6338      1.00000
    243      -6.5909      1.00000
    244      -6.5598      1.00000
    245      -6.5540      1.00000
    246      -6.5339      1.00000
    247      -6.5094      1.00000
    248      -6.4799      1.00000
    249      -6.4566      1.00000
    250      -6.4461      1.00000
    251      -6.4233      1.00000
    252      -6.4049      1.00000
    253      -6.3795      1.00000
    254      -6.3606      1.00000
    255      -6.3364      1.00000
    256      -6.3274      1.00000
    257      -6.2876      1.00000
    258      -6.2648      1.00000
    259      -6.2388      1.00000
    260      -6.1953      1.00000
    261      -6.1820      1.00000
    262      -6.1116      1.00000
    263      -6.0819      1.00000
    264      -6.0677      1.00000
    265      -6.0144      1.00000
    266      -5.9715      1.00000
    267      -5.9410      1.00000
    268      -5.9137      1.00000
    269      -5.8388      1.00000
    270      -5.8279      1.00000
    271      -5.8154      1.00000
    272      -5.7969      1.00000
    273      -5.7791      1.00000
    274      -5.7547      1.00000
    275      -5.7221      1.00000
    276      -5.6997      1.00000
    277      -5.6712      1.00000
    278      -5.6037      1.00000
    279      -5.4927      1.00000
    280      -5.4634      1.00000
    281      -5.4295      1.00000
    282      -5.4231      1.00000
    283      -5.4100      1.00000
    284      -5.3535      1.00000
    285      -5.3284      1.00000
    286      -5.3106      1.00000
    287      -5.2684      1.00000
    288      -5.2443      1.00000
    289      -5.2171      1.00000
    290      -5.2088      1.00000
    291      -5.1783      1.00000
    292      -5.1545      1.00000
    293      -5.1173      1.00000
    294      -5.0968      1.00000
    295      -5.0754      1.00000
    296      -5.0631      1.00000
    297      -5.0431      1.00000
    298      -5.0338      1.00000
    299      -5.0289      1.00000
    300      -5.0217      1.00000
    301      -5.0089      1.00000
    302      -4.9830      1.00000
    303      -4.9675      1.00000
    304      -4.9134      1.00000
    305      -4.8961      1.00000
    306      -4.8815      1.00000
    307      -4.8446      1.00000
    308      -4.7916      1.00000
    309      -4.7510      1.00000
    310      -4.7447      1.00000
    311      -4.6772      1.00000
    312      -4.6639      1.00000
    313      -4.6257      1.00000
    314      -4.6034      1.00000
    315      -4.5588      1.00000
    316      -4.5190      1.00000
    317      -4.5051      1.00000
    318      -4.4918      1.00000
    319      -4.4564      1.00000
    320      -4.4438      1.00000
    321      -4.4180      1.00000
    322      -4.3975      1.00000
    323      -4.3684      1.00000
    324      -4.3450      1.00000
    325      -4.3124      1.00000
    326      -4.2813      1.00000
    327      -4.2607      1.00000
    328      -4.2440      1.00000
    329      -4.2273      1.00000
    330      -4.1586      1.00000
    331      -4.1494      1.00000
    332      -4.1242      1.00000
    333      -4.0811      1.00000
    334      -4.0738      1.00000
    335      -4.0646      1.00000
    336      -4.0457      1.00000
    337      -4.0182      1.00000
    338      -4.0067      1.00000
    339      -3.9860      1.00000
    340      -3.9649      1.00000
    341      -3.9380      1.00000
    342      -3.9192      1.00000
    343      -3.9095      1.00000
    344      -3.8738      1.00000
    345      -3.8360      1.00000
    346      -3.8223      1.00000
    347      -3.8064      1.00000
    348      -3.7698      1.00000
    349      -3.7488      1.00000
    350      -3.7408      1.00000
    351      -3.7101      1.00000
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    354      -3.5774      1.00000
    355      -3.5640      1.00000
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    362      -3.3680      1.00000
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    365      -3.3082      1.00000
    366      -3.2947      1.00000
    367      -3.2667      1.00000
    368      -3.2087      1.00000
    369      -3.1318      1.00000
    370      -3.0731      1.00000
    371      -3.0421      1.00000
    372      -2.9843      1.00000
    373      -2.9275      1.00000
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    375      -2.8262      1.00000
    376      -2.7771      1.00000
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    379      -2.5399      1.00000
    380      -2.5167      1.00000
    381      -2.4971      1.00000
    382      -2.4703      1.00000
    383      -2.3128      1.00000
    384      -2.2198      1.00000
    385      -2.1260      1.00000
    386      -1.8602      1.00000
    387       1.8828      0.00000
    388       3.2887      0.00000
    389       3.8105      0.00000
    390       4.1075      0.00000
    391       4.1697      0.00000
    392       4.5851      0.00000
    393       4.6757      0.00000
    394       4.8686      0.00000
    395       4.8976      0.00000
    396       4.9380      0.00000
    397       5.0104      0.00000
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    400       5.4047      0.00000
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    513       9.2340      0.00000
    514       9.2770      0.00000
    515       9.3156      0.00000
    516       9.3316      0.00000
    517       9.3513      0.00000
    518       9.3914      0.00000
    519       9.4063      0.00000
    520       9.4833      0.00000
 Fermi energy:        -1.5476639089

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1252      1.00000
      2    -140.1183      1.00000
      3    -139.7328      1.00000
      4    -139.1053      1.00000
      5    -138.2701      1.00000
      6    -137.7650      1.00000
      7    -137.7405      1.00000
      8    -137.5759      1.00000
      9    -116.8692      1.00000
     10    -106.9098      1.00000
     11    -106.8410      1.00000
     12    -106.7705      1.00000
     13    -106.7006      1.00000
     14    -106.5972      1.00000
     15    -106.4684      1.00000
     16    -106.3939      1.00000
     17    -106.3352      1.00000
     18    -106.2695      1.00000
     19    -106.1686      1.00000
     20    -106.1033      1.00000
     21    -106.0834      1.00000
     22    -105.7009      1.00000
     23    -105.5272      1.00000
     24     -94.3769      1.00000
     25     -94.3673      1.00000
     26     -94.3585      1.00000
     27     -94.3528      1.00000
     28     -94.2932      1.00000
     29     -94.2889      1.00000
     30     -93.9707      1.00000
     31     -93.9653      1.00000
     32     -93.9129      1.00000
     33     -93.4097      1.00000
     34     -93.3155      1.00000
     35     -93.2108      1.00000
     36     -92.5311      1.00000
     37     -92.4697      1.00000
     38     -92.4509      1.00000
     39     -92.0105      1.00000
     40     -91.9997      1.00000
     41     -91.9698      1.00000
     42     -91.9585      1.00000
     43     -91.9393      1.00000
     44     -91.9284      1.00000
     45     -91.8327      1.00000
     46     -91.7722      1.00000
     47     -91.7652      1.00000
     48     -72.8125      1.00000
     49     -72.7546      1.00000
     50     -72.7118      1.00000
     51     -66.6490      1.00000
     52     -66.6384      1.00000
     53     -66.6277      1.00000
     54     -66.5817      1.00000
     55     -66.5686      1.00000
     56     -66.5597      1.00000
     57     -66.5120      1.00000
     58     -66.5049      1.00000
     59     -66.4824      1.00000
     60     -66.4439      1.00000
     61     -66.4322      1.00000
     62     -66.4129      1.00000
     63     -66.3517      1.00000
     64     -66.3289      1.00000
     65     -66.2989      1.00000
     66     -66.2260      1.00000
     67     -66.1968      1.00000
     68     -66.1653      1.00000
     69     -66.1484      1.00000
     70     -66.1262      1.00000
     71     -66.0948      1.00000
     72     -66.0945      1.00000
     73     -66.0628      1.00000
     74     -66.0326      1.00000
     75     -66.0284      1.00000
     76     -66.0066      1.00000
     77     -65.9591      1.00000
     78     -65.9362      1.00000
     79     -65.9011      1.00000
     80     -65.8637      1.00000
     81     -65.8565      1.00000
     82     -65.8365      1.00000
     83     -65.8306      1.00000
     84     -65.8238      1.00000
     85     -65.7989      1.00000
     86     -65.7757      1.00000
     87     -65.4782      1.00000
     88     -65.4161      1.00000
     89     -65.3914      1.00000
     90     -65.2960      1.00000
     91     -65.2553      1.00000
     92     -65.2135      1.00000
     93     -25.5985      1.00000
     94     -25.2689      1.00000
     95     -24.9493      1.00000
     96     -24.9103      1.00000
     97     -24.8699      1.00000
     98     -24.8449      1.00000
     99     -24.5872      1.00000
    100     -24.4196      1.00000
    101     -24.3529      1.00000
    102     -24.2696      1.00000
    103     -24.1946      1.00000
    104     -24.1493      1.00000
    105     -24.1099      1.00000
    106     -23.8542      1.00000
    107     -23.5498      1.00000
    108     -23.2613      1.00000
    109     -23.2321      1.00000
    110     -23.0924      1.00000
    111     -22.9835      1.00000
    112     -22.8448      1.00000
    113     -22.8375      1.00000
    114     -22.7962      1.00000
    115     -22.6074      1.00000
    116     -22.5329      1.00000
    117     -22.5168      1.00000
    118     -22.4067      1.00000
    119     -22.3961      1.00000
    120     -22.3756      1.00000
    121     -22.3519      1.00000
    122     -22.2712      1.00000
    123     -22.2532      1.00000
    124     -22.2264      1.00000
    125     -22.1974      1.00000
    126     -22.1877      1.00000
    127     -22.1696      1.00000
    128     -21.9882      1.00000
    129     -21.9716      1.00000
    130     -21.9555      1.00000
    131     -21.9405      1.00000
    132     -21.9292      1.00000
    133     -21.9110      1.00000
    134     -21.8835      1.00000
    135     -21.8743      1.00000
    136     -21.8622      1.00000
    137     -21.8598      1.00000
    138     -21.8218      1.00000
    139     -21.8033      1.00000
    140     -21.7821      1.00000
    141     -21.7644      1.00000
    142     -21.7471      1.00000
    143     -21.7267      1.00000
    144     -21.7140      1.00000
    145     -21.6970      1.00000
    146     -21.6761      1.00000
    147     -21.6604      1.00000
    148     -21.6221      1.00000
    149     -21.2442      1.00000
    150     -21.2123      1.00000
    151     -21.1195      1.00000
    152     -21.0589      1.00000
    153     -20.8357      1.00000
    154     -20.6829      1.00000
    155     -20.5206      1.00000
    156     -20.4069      1.00000
    157     -20.3948      1.00000
    158     -20.2411      1.00000
    159     -20.0147      1.00000
    160     -19.9014      1.00000
    161     -19.7852      1.00000
    162     -19.7486      1.00000
    163     -19.6693      1.00000
    164     -19.5374      1.00000
    165     -14.0181      1.00000
    166     -13.2215      1.00000
    167     -13.1525      1.00000
    168     -12.9301      1.00000
    169     -12.6527      1.00000
    170     -12.4384      1.00000
    171     -12.1278      1.00000
    172     -12.0415      1.00000
    173     -11.8249      1.00000
    174     -11.8018      1.00000
    175     -11.7342      1.00000
    176     -11.5002      1.00000
    177     -11.4151      1.00000
    178     -11.0820      1.00000
    179     -10.8668      1.00000
    180     -10.7233      1.00000
    181     -10.6705      1.00000
    182     -10.6220      1.00000
    183     -10.5121      1.00000
    184     -10.3626      1.00000
    185     -10.2129      1.00000
    186     -10.1651      1.00000
    187     -10.0429      1.00000
    188     -10.0330      1.00000
    189     -10.0030      1.00000
    190      -9.8680      1.00000
    191      -9.8059      1.00000
    192      -9.7729      1.00000
    193      -9.6368      1.00000
    194      -9.5750      1.00000
    195      -9.5008      1.00000
    196      -9.3636      1.00000
    197      -9.3471      1.00000
    198      -9.2711      1.00000
    199      -9.1977      1.00000
    200      -9.1836      1.00000
    201      -9.1236      1.00000
    202      -9.0744      1.00000
    203      -9.0124      1.00000
    204      -8.9918      1.00000
    205      -8.9522      1.00000
    206      -8.9217      1.00000
    207      -8.8714      1.00000
    208      -8.8546      1.00000
    209      -8.8226      1.00000
    210      -8.8195      1.00000
    211      -8.7361      1.00000
    212      -8.7116      1.00000
    213      -8.6322      1.00000
    214      -8.5253      1.00000
    215      -8.5004      1.00000
    216      -8.4515      1.00000
    217      -8.4042      1.00000
    218      -8.3146      1.00000
    219      -8.2704      1.00000
    220      -8.2230      1.00000
    221      -8.1535      1.00000
    222      -8.0580      1.00000
    223      -8.0092      1.00000
    224      -7.9155      1.00000
    225      -7.6945      1.00000
    226      -7.5997      1.00000
    227      -7.5168      1.00000
    228      -7.4988      1.00000
    229      -7.3258      1.00000
    230      -7.3105      1.00000
    231      -7.2693      1.00000
    232      -7.2360      1.00000
    233      -7.1150      1.00000
    234      -7.0868      1.00000
    235      -7.0194      1.00000
    236      -6.9339      1.00000
    237      -6.9122      1.00000
    238      -6.8357      1.00000
    239      -6.7830      1.00000
    240      -6.7511      1.00000
    241      -6.6810      1.00000
    242      -6.6236      1.00000
    243      -6.5852      1.00000
    244      -6.5574      1.00000
    245      -6.5434      1.00000
    246      -6.5325      1.00000
    247      -6.5000      1.00000
    248      -6.4591      1.00000
    249      -6.4506      1.00000
    250      -6.4299      1.00000
    251      -6.4038      1.00000
    252      -6.3925      1.00000
    253      -6.3594      1.00000
    254      -6.3508      1.00000
    255      -6.3302      1.00000
    256      -6.3053      1.00000
    257      -6.2678      1.00000
    258      -6.2368      1.00000
    259      -6.2004      1.00000
    260      -6.1905      1.00000
    261      -6.1672      1.00000
    262      -6.0988      1.00000
    263      -6.0791      1.00000
    264      -6.0573      1.00000
    265      -6.0012      1.00000
    266      -5.9545      1.00000
    267      -5.9370      1.00000
    268      -5.9103      1.00000
    269      -5.8359      1.00000
    270      -5.8268      1.00000
    271      -5.8041      1.00000
    272      -5.7777      1.00000
    273      -5.7569      1.00000
    274      -5.7225      1.00000
    275      -5.7057      1.00000
    276      -5.6938      1.00000
    277      -5.6637      1.00000
    278      -5.5078      1.00000
    279      -5.4676      1.00000
    280      -5.4620      1.00000
    281      -5.4285      1.00000
    282      -5.4136      1.00000
    283      -5.3684      1.00000
    284      -5.3336      1.00000
    285      -5.3173      1.00000
    286      -5.3067      1.00000
    287      -5.2505      1.00000
    288      -5.2362      1.00000
    289      -5.2055      1.00000
    290      -5.1971      1.00000
    291      -5.1578      1.00000
    292      -5.1401      1.00000
    293      -5.1048      1.00000
    294      -5.0755      1.00000
    295      -5.0724      1.00000
    296      -5.0610      1.00000
    297      -5.0396      1.00000
    298      -5.0323      1.00000
    299      -5.0247      1.00000
    300      -5.0108      1.00000
    301      -4.9906      1.00000
    302      -4.9643      1.00000
    303      -4.9466      1.00000
    304      -4.9079      1.00000
    305      -4.8853      1.00000
    306      -4.8341      1.00000
    307      -4.8005      1.00000
    308      -4.7570      1.00000
    309      -4.7047      1.00000
    310      -4.6811      1.00000
    311      -4.6652      1.00000
    312      -4.6292      1.00000
    313      -4.6003      1.00000
    314      -4.5319      1.00000
    315      -4.5248      1.00000
    316      -4.5051      1.00000
    317      -4.4901      1.00000
    318      -4.4592      1.00000
    319      -4.4484      1.00000
    320      -4.4351      1.00000
    321      -4.4039      1.00000
    322      -4.3607      1.00000
    323      -4.3259      1.00000
    324      -4.3100      1.00000
    325      -4.2742      1.00000
    326      -4.2579      1.00000
    327      -4.2482      1.00000
    328      -4.2327      1.00000
    329      -4.2225      1.00000
    330      -4.1509      1.00000
    331      -4.1425      1.00000
    332      -4.1071      1.00000
    333      -4.0765      1.00000
    334      -4.0640      1.00000
    335      -4.0482      1.00000
    336      -4.0427      1.00000
    337      -4.0050      1.00000
    338      -3.9972      1.00000
    339      -3.9793      1.00000
    340      -3.9359      1.00000
    341      -3.9273      1.00000
    342      -3.9036      1.00000
    343      -3.8857      1.00000
    344      -3.8452      1.00000
    345      -3.8199      1.00000
    346      -3.8086      1.00000
    347      -3.7529      1.00000
    348      -3.7440      1.00000
    349      -3.7067      1.00000
    350      -3.6648      1.00000
    351      -3.6507      1.00000
    352      -3.6300      1.00000
    353      -3.6041      1.00000
    354      -3.5634      1.00000
    355      -3.5626      1.00000
    356      -3.5412      1.00000
    357      -3.5087      1.00000
    358      -3.4688      1.00000
    359      -3.4441      1.00000
    360      -3.4039      1.00000
    361      -3.3513      1.00000
    362      -3.3480      1.00000
    363      -3.3163      1.00000
    364      -3.3060      1.00000
    365      -3.3004      1.00000
    366      -3.2520      1.00000
    367      -3.2102      1.00000
    368      -3.1395      1.00000
    369      -3.0265      1.00000
    370      -2.9782      1.00000
    371      -2.9302      1.00000
    372      -2.8411      1.00000
    373      -2.8288      1.00000
    374      -2.8135      1.00000
    375      -2.7208      1.00000
    376      -2.6929      1.00000
    377      -2.6592      1.00000
    378      -2.5337      1.00000
    379      -2.5214      1.00000
    380      -2.4973      1.00000
    381      -2.4392      1.00000
    382      -2.3189      1.00000
    383      -2.2236      1.00000
    384      -2.1242      1.00000
    385      -2.0985      1.00000
    386       0.0040      0.00000
    387       1.9005      0.00000
    388       3.3000      0.00000
    389       3.8310      0.00000
    390       4.1126      0.00000
    391       4.1825      0.00000
    392       4.6177      0.00000
    393       4.6765      0.00000
    394       4.8706      0.00000
    395       4.9036      0.00000
    396       4.9444      0.00000
    397       5.0124      0.00000
    398       5.1853      0.00000
    399       5.2946      0.00000
    400       5.4053      0.00000
    401       5.5079      0.00000
    402       5.5321      0.00000
    403       5.5707      0.00000
    404       5.6273      0.00000
    405       5.6351      0.00000
    406       5.6835      0.00000
    407       5.7639      0.00000
    408       5.8215      0.00000
    409       5.8568      0.00000
    410       6.0361      0.00000
    411       6.1036      0.00000
    412       6.2047      0.00000
    413       6.2678      0.00000
    414       6.3527      0.00000
    415       6.3728      0.00000
    416       6.3936      0.00000
    417       6.4322      0.00000
    418       6.4677      0.00000
    419       6.4914      0.00000
    420       6.5455      0.00000
    421       6.5631      0.00000
    422       6.6334      0.00000
    423       6.6823      0.00000
    424       6.7214      0.00000
    425       6.7395      0.00000
    426       6.7912      0.00000
    427       6.8010      0.00000
    428       6.8377      0.00000
    429       6.8664      0.00000
    430       6.8908      0.00000
    431       6.9152      0.00000
    432       6.9464      0.00000
    433       6.9803      0.00000
    434       6.9962      0.00000
    435       7.0198      0.00000
    436       7.0504      0.00000
    437       7.0909      0.00000
    438       7.1151      0.00000
    439       7.1726      0.00000
    440       7.1787      0.00000
    441       7.1998      0.00000
    442       7.2144      0.00000
    443       7.2640      0.00000
    444       7.2882      0.00000
    445       7.3108      0.00000
    446       7.3402      0.00000
    447       7.3573      0.00000
    448       7.3907      0.00000
    449       7.4238      0.00000
    450       7.4439      0.00000
    451       7.5178      0.00000
    452       7.5467      0.00000
    453       7.5499      0.00000
    454       7.5838      0.00000
    455       7.6083      0.00000
    456       7.6421      0.00000
    457       7.6655      0.00000
    458       7.6924      0.00000
    459       7.7303      0.00000
    460       7.7398      0.00000
    461       7.7492      0.00000
    462       7.7794      0.00000
    463       7.8034      0.00000
    464       7.8169      0.00000
    465       7.8294      0.00000
    466       7.8506      0.00000
    467       7.8988      0.00000
    468       7.9468      0.00000
    469       7.9493      0.00000
    470       7.9848      0.00000
    471       8.0127      0.00000
    472       8.0265      0.00000
    473       8.0437      0.00000
    474       8.0710      0.00000
    475       8.1018      0.00000
    476       8.1463      0.00000
    477       8.1763      0.00000
    478       8.1974      0.00000
    479       8.2324      0.00000
    480       8.2677      0.00000
    481       8.2766      0.00000
    482       8.3061      0.00000
    483       8.3158      0.00000
    484       8.3682      0.00000
    485       8.4022      0.00000
    486       8.4154      0.00000
    487       8.4609      0.00000
    488       8.4725      0.00000
    489       8.5369      0.00000
    490       8.5581      0.00000
    491       8.6010      0.00000
    492       8.6346      0.00000
    493       8.6516      0.00000
    494       8.6746      0.00000
    495       8.6892      0.00000
    496       8.7154      0.00000
    497       8.7490      0.00000
    498       8.7876      0.00000
    499       8.8178      0.00000
    500       8.8430      0.00000
    501       8.8789      0.00000
    502       8.9093      0.00000
    503       8.9147      0.00000
    504       8.9655      0.00000
    505       9.0180      0.00000
    506       9.0251      0.00000
    507       9.0455      0.00000
    508       9.0603      0.00000
    509       9.1365      0.00000
    510       9.1745      0.00000
    511       9.1963      0.00000
    512       9.2156      0.00000
    513       9.2368      0.00000
    514       9.2809      0.00000
    515       9.3175      0.00000
    516       9.3348      0.00000
    517       9.3554      0.00000
    518       9.3934      0.00000
    519       9.4099      0.00000
    520       9.4864      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
-79.637  16.907 -16.814   0.060   0.006  -0.018   0.052   0.006
 16.907   3.727  -6.519  -0.007  -0.002   0.001  -0.006  -0.002
-16.814  -6.519  15.654   0.016  -0.002   0.003   0.009  -0.003
  0.060  -0.007   0.016 -75.551  -0.294  -0.064 -65.839  -0.246
  0.006  -0.002  -0.002  -0.294 -76.349   0.233  -0.246 -66.507
 -0.018   0.001   0.003  -0.064   0.233 -76.278  -0.055   0.192
  0.052  -0.006   0.009 -65.839  -0.246  -0.055 -57.426  -0.207
  0.006  -0.002  -0.003  -0.246 -66.507   0.192  -0.207 -57.987
 -0.016   0.000   0.004  -0.055   0.192 -66.448  -0.048   0.158
  0.026  -0.011   0.004   7.039  -0.168  -0.024   3.719  -0.153
  0.007   0.003  -0.004  -0.168   6.592   0.152  -0.153   3.313
 -0.005   0.003  -0.003  -0.024   0.152   6.634  -0.021   0.141
 -0.069   0.009   0.005  -0.023   0.001   0.039  -0.022   0.001
 -0.314   0.073  -0.068   0.005   0.044   0.001   0.004   0.039
 -0.267   0.061  -0.070  -0.023   0.009   0.015  -0.019   0.008
  0.247  -0.069   0.092   0.001  -0.011   0.013   0.001  -0.011
 -0.388   0.088  -0.072  -0.044   0.004  -0.014  -0.039   0.004
  0.062  -0.002  -0.002   0.008  -0.005  -0.031   0.008  -0.004
  0.316  -0.042  -0.031  -0.007  -0.026  -0.005  -0.006  -0.024
  0.263  -0.039  -0.007   0.020  -0.003  -0.011   0.017  -0.004
 -0.261   0.048   0.034  -0.005   0.005  -0.012  -0.004   0.004
  0.393  -0.049  -0.052   0.029  -0.002   0.016   0.027  -0.002
 -0.052  -0.006  -0.011   0.009   0.006   0.020   0.011   0.006
 -0.296  -0.018  -0.057   0.007   0.009   0.006   0.008   0.005
 -0.240  -0.004  -0.054  -0.015  -0.003   0.004  -0.013  -0.003
  0.251   0.007   0.049   0.006   0.006   0.007   0.006   0.006
 -0.366  -0.027  -0.066  -0.016   0.000  -0.009  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.011  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.004   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.002   0.011   0.029  -0.032   0.009   0.027
  0.001   0.000  -0.001  -0.007  -0.033  -0.015  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.003   0.003   0.155   0.076   0.054   0.124   0.064
  0.002   0.003  -0.001  -0.040  -0.040   0.198  -0.029  -0.035
 -0.005  -0.004   0.002   0.085   0.095  -0.060   0.066   0.075
 -0.003  -0.004   0.000  -0.097   0.023  -0.083  -0.078   0.015
 -0.001   0.001  -0.005  -0.060  -0.257   0.205  -0.051  -0.211
 -0.004  -0.001   0.000  -0.013   0.247   0.006  -0.006   0.204
 -0.009  -0.008  -0.004  -0.035   0.019   0.094  -0.030   0.016
 pseudopotential strength for first ion, spin component:           2
-79.547  16.662 -16.634   0.056   0.009  -0.031   0.049   0.008
 16.662   3.727  -6.584  -0.006  -0.003   0.006  -0.005  -0.003
-16.634  -6.584  15.542   0.015   0.002  -0.005   0.008   0.001
  0.056  -0.006   0.015 -75.197   0.038  -0.017 -65.538   0.039
  0.009  -0.003   0.002   0.038 -75.123  -0.052   0.039 -65.463
 -0.031   0.006  -0.005  -0.017  -0.052 -75.154  -0.012  -0.045
  0.049  -0.005   0.008 -65.538   0.039  -0.012 -57.171   0.037
  0.008  -0.003   0.001   0.039 -65.463  -0.045   0.037 -57.100
 -0.027   0.005  -0.005  -0.012  -0.045 -65.485  -0.008  -0.038
  0.022  -0.013   0.003   7.378  -0.040  -0.033   4.010  -0.046
  0.013   0.004  -0.007  -0.040   7.300  -0.018  -0.046   3.921
 -0.019   0.001  -0.004  -0.033  -0.018   7.250  -0.034  -0.014
 -0.015   0.016  -0.017  -0.030  -0.005   0.035  -0.028  -0.004
  0.057   0.015  -0.013   0.006   0.044  -0.005   0.005   0.039
  0.044  -0.002   0.003  -0.020   0.015   0.014  -0.017   0.013
 -0.067   0.015  -0.021  -0.005  -0.028   0.008  -0.004  -0.024
  0.042   0.026  -0.020  -0.043   0.001  -0.021  -0.038   0.001
  0.034  -0.009  -0.032   0.017   0.003  -0.026   0.016   0.003
  0.009  -0.017  -0.127  -0.009  -0.027   0.003  -0.008  -0.024
 -0.012  -0.008  -0.072   0.015  -0.012  -0.010   0.013  -0.011
  0.036   0.004   0.085   0.003   0.023  -0.008   0.003   0.019
  0.044  -0.024  -0.174   0.027   0.001   0.023   0.025   0.001
 -0.050  -0.016   0.017  -0.002  -0.003   0.015   0.001  -0.002
 -0.064  -0.029   0.065   0.011   0.012  -0.003   0.012   0.007
 -0.014  -0.005   0.041  -0.008   0.009   0.002  -0.006   0.008
 -0.017  -0.003  -0.035  -0.003  -0.015   0.003  -0.002  -0.013
 -0.109  -0.043   0.080  -0.010  -0.004  -0.016  -0.006  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.013   0.033
 -0.002   0.001   0.006   0.020  -0.033   0.072   0.020  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.021  -0.044  -0.075  -0.013  -0.038
  0.000   0.000  -0.002  -0.033  -0.093   0.084  -0.026  -0.068
  0.001   0.001  -0.002   0.034   0.090   0.037   0.030   0.065
  0.005  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.019  -0.152  -0.054  -0.026  -0.136
  0.003  -0.001   0.003  -0.073   0.129  -0.219  -0.069   0.113
 -0.004  -0.002  -0.004   0.074  -0.002   0.108   0.066  -0.003
 -0.004  -0.002  -0.003   0.041   0.162   0.259   0.041   0.148
  0.000  -0.002   0.003   0.108   0.319  -0.295   0.098   0.283
 -0.003  -0.003   0.001  -0.154  -0.264  -0.126  -0.134  -0.242
 -0.008  -0.007  -0.004   0.014  -0.022   0.065   0.018  -0.020
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.897   0.002  -0.032  -0.083   0.011   0.035   0.089  -0.010  -0.001  -0.002   0.000  -0.058  -0.128  -0.030   0.010
  0.005   0.002   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.032  -0.001   2.704   0.476  -0.033  -0.751  -0.507   0.038   0.023   0.013  -0.001  -0.068  -0.050  -0.013   0.029
 -0.000  -0.083   0.000   0.476   3.989  -0.679  -0.507  -2.124   0.731   0.013   0.058  -0.019  -0.007   0.058  -0.001   0.013
 -0.001   0.011   0.000  -0.033  -0.679   3.840   0.038   0.731  -1.962  -0.001  -0.019   0.053   0.012  -0.007   0.012  -0.005
 -0.001   0.035   0.000  -0.751  -0.507   0.038   0.803   0.539  -0.044  -0.021  -0.014   0.001   0.074   0.054   0.014  -0.031
  0.000   0.089   0.000  -0.507  -2.124   0.731   0.539   2.269  -0.786  -0.014  -0.059   0.020   0.008  -0.064   0.001  -0.014
  0.001  -0.010  -0.000   0.038   0.731  -1.962  -0.044  -0.786   2.093   0.001   0.020  -0.053  -0.013   0.008  -0.013   0.005
 -0.000  -0.001  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.002   0.000   0.013   0.058  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.019   0.053   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.001   0.001   0.000
  0.000  -0.058  -0.000  -0.068  -0.007   0.012   0.074   0.008  -0.013  -0.003  -0.001   0.000   1.958   0.017   0.085  -0.183
 -0.001  -0.128   0.001  -0.050   0.058  -0.007   0.054  -0.064   0.008  -0.001   0.002  -0.001   0.017   2.016  -0.029   0.056
 -0.001  -0.030   0.001  -0.013  -0.001   0.012   0.014   0.001  -0.013  -0.000   0.000   0.001   0.085  -0.029   1.932   0.214
  0.001   0.010  -0.002   0.029   0.013  -0.005  -0.031  -0.014   0.005   0.001   0.000   0.000  -0.183   0.056   0.214   1.567
 -0.001  -0.180   0.001  -0.061   0.017   0.040   0.066  -0.018  -0.043  -0.002   0.001   0.001  -0.009  -0.016  -0.001  -0.010
 -0.001  -0.005   0.000   0.028   0.027  -0.007  -0.030  -0.030   0.008   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000  -0.000  -0.038   0.023   0.000   0.042  -0.026   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.037   0.000  -0.012  -0.020   0.010   0.013   0.022  -0.011  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.022
  0.001  -0.072  -0.000   0.020   0.014   0.008  -0.022  -0.016  -0.009   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.027  -0.016  -0.005   0.030   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000  -0.000  -0.005   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.002  -0.001  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.003  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.001   0.001   0.000  -0.043  -0.033  -0.009   0.033   0.033   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.021   0.036  -0.065  -0.018  -0.038   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.003   0.002   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.009  -0.016  -0.010  -0.010   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.008  -0.000   0.023   0.108  -0.065  -0.022  -0.103   0.062   0.001   0.003  -0.002   0.000  -0.002   0.002   0.002
 -0.000  -0.004  -0.000  -0.008  -0.086   0.033   0.015   0.079  -0.032  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.004   0.007  -0.040   0.007  -0.008   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000   0.004  -0.003  -0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.005  -0.002  -0.006   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.044  -0.001  -0.018  -0.012  -0.001   0.019   0.013   0.002  -0.001  -0.000  -0.000   0.067  -0.009  -0.071   0.160
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
 -0.000  -0.018   0.000   0.007   0.003  -0.002  -0.002  -0.001   0.000   0.001   0.001  -0.000  -0.012   0.007   0.018  -0.034
 -0.000  -0.012   0.000   0.003   0.005  -0.001  -0.001   0.009  -0.006   0.001   0.002  -0.001  -0.017   0.000   0.017  -0.039
 -0.000  -0.001  -0.000  -0.002  -0.001  -0.003   0.000  -0.006   0.013  -0.000  -0.001   0.002  -0.009  -0.002   0.005  -0.015
  0.000   0.019  -0.000  -0.002  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.014  -0.008  -0.020   0.037
  0.000   0.013  -0.000  -0.001   0.009  -0.006  -0.002  -0.027   0.013  -0.000  -0.000  -0.000   0.018  -0.000  -0.018   0.042
  0.000   0.002  -0.000   0.000  -0.006   0.013   0.001   0.013  -0.024  -0.000  -0.000  -0.000   0.009   0.002  -0.006   0.016
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.067  -0.000  -0.012  -0.017  -0.009   0.014   0.018   0.009  -0.000  -0.001  -0.000   0.076  -0.017  -0.085   0.186
 -0.000  -0.009   0.000   0.007   0.000  -0.002  -0.008  -0.000   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.044
 -0.000  -0.071   0.001   0.018   0.017   0.005  -0.020  -0.018  -0.006   0.001   0.001   0.000  -0.085   0.021   0.097  -0.211
  0.000   0.160  -0.001  -0.034  -0.039  -0.015   0.037   0.042   0.016  -0.001  -0.001  -0.001   0.186  -0.044  -0.211   0.462
  0.000   0.016   0.000   0.005  -0.005  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.011   0.000  -0.010   0.025
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.032
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.006   0.007   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001  -0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.001   0.002
  0.000  -0.000   0.000   0.004   0.000  -0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.004  -0.003  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.006  -0.004   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0087: real time      0.0087
    FORNL :  cpu time      0.2830: real time      0.2838
    STRESS:  cpu time      2.8939: real time      2.9010
    FORCOR:  cpu time      0.4358: real time      0.4369
    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   964.59989   964.59989   964.59989
  Ewald   -1014.66044   267.36583 -2416.25328  3037.50643 -1986.03371  2412.71057
  Hartree 21968.91266 23417.38810 20903.33847  2751.89520 -1854.54712  2258.83720
  E(xc)   -4578.17738 -4577.69531 -4576.96472     0.28528    -0.18256     0.50476
  Local  -36299.48136-39065.85770-33853.41695 -5789.55853  3848.80545 -4679.66163
  n-local   447.86967   444.85990   434.13142    -3.43685     8.66616     0.93109
  augment  3755.63244  3767.73243  3759.77189    -0.07477    -3.88734     4.24522
  Kinetic 14754.70038 14780.06988 14783.62708     3.54971   -12.78407     3.07204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.60414    -1.53698    -1.16620     0.16647     0.03683     0.63924
  in kB      -0.40789    -1.03770    -0.78737     0.11240     0.02486     0.43159
  external pressure =       -0.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2373.04
      direct lattice vectors                 reciprocal lattice vectors
    13.791320376  0.050955198 -0.089178791     0.072356171  0.042021891  0.000318147
    -6.857270756 11.806723265  0.078621688    -0.000314072  0.084516952 -0.000279026
    -0.091632790  0.047672843 14.543250361     0.000445384 -0.000199227  0.068763879

  length of vectors
    13.791702832 13.653829420 14.543617168     0.083674106  0.084517996  0.068765610


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.401E+02 -.135E+03 0.452E+02   0.371E+02 0.136E+03 -.427E+02   0.295E+01 -.993E+00 -.247E+01
   -.171E+03 0.187E+03 -.132E+03   0.175E+03 -.180E+03 0.135E+03   -.360E+01 -.671E+01 -.274E+01
   -.247E+03 0.207E+03 -.163E+03   0.252E+03 -.198E+03 0.166E+03   -.502E+01 -.866E+01 -.344E+01
   0.247E+03 -.142E+03 0.134E+03   -.253E+03 0.135E+03 -.135E+03   0.535E+01 0.740E+01 0.121E+01
   0.867E+03 -.166E+03 0.624E+03   -.885E+03 0.164E+03 -.639E+03   0.180E+02 0.219E+01 0.150E+02
   0.243E+03 -.169E+03 0.190E+03   -.244E+03 0.161E+03 -.188E+03   0.153E+01 0.795E+01 -.153E+01
   0.374E+03 0.987E+02 0.129E+03   -.377E+03 -.106E+03 -.125E+03   0.301E+01 0.705E+01 -.291E+01
   -.231E+03 0.791E+02 -.207E+03   0.234E+03 -.743E+02 0.203E+03   -.332E+01 -.486E+01 0.341E+01
   -.278E+03 0.152E+03 -.288E+03   0.283E+03 -.146E+03 0.285E+03   -.439E+01 -.645E+01 0.277E+01
   -.202E+03 -.120E+03 0.152E+03   0.201E+03 0.118E+03 -.151E+03   0.984E+00 0.207E+01 -.120E+01
   0.281E+03 -.490E+02 0.170E+03   -.281E+03 0.486E+02 -.168E+03   0.568E+00 0.372E+00 -.155E+01
   -.119E+03 0.118E+03 0.246E+03   0.114E+03 -.122E+03 -.248E+03   0.496E+01 0.361E+01 0.167E+01
   -.312E+03 -.259E+02 -.926E+02   0.313E+03 0.253E+02 0.925E+02   -.158E+01 0.490E+00 0.123E+00
   0.944E+02 -.133E+03 -.131E+03   -.920E+02 0.135E+03 0.134E+03   -.241E+01 -.228E+01 -.350E+01
   0.213E+03 0.101E+03 -.116E+03   -.211E+03 -.990E+02 0.115E+03   -.257E+01 -.219E+01 0.103E+01
   -.942E+02 0.273E+03 0.156E+03   0.876E+02 -.271E+03 -.158E+03   0.656E+01 -.228E+01 0.228E+01
   -.175E+03 -.194E+03 0.201E+03   0.181E+03 0.191E+03 -.194E+03   -.569E+01 0.277E+01 -.719E+01
   -.283E+03 -.964E+02 0.275E+03   0.287E+03 0.955E+02 -.267E+03   -.395E+01 0.877E+00 -.798E+01
   -.760E+01 0.380E+03 0.238E+03   0.612E+01 -.373E+03 -.239E+03   0.147E+01 -.688E+01 0.618E+00
   0.224E+02 -.332E+03 -.208E+03   -.202E+02 0.324E+03 0.210E+03   -.221E+01 0.767E+01 -.261E+01
   0.253E+03 0.141E+03 -.244E+03   -.255E+03 -.140E+03 0.237E+03   0.202E+01 -.660E+00 0.703E+01
   -.513E+02 -.317E+03 -.267E+03   0.555E+02 0.314E+03 0.272E+03   -.420E+01 0.273E+01 -.506E+01
   0.233E+03 0.230E+03 -.298E+03   -.234E+03 -.225E+03 0.292E+03   0.910E+00 -.491E+01 0.588E+01
   -.103E+02 -.918E+02 -.729E+02   0.102E+02 0.926E+02 0.734E+02   0.140E-01 -.804E+00 -.466E+00
   -.261E+01 -.130E+03 -.111E+03   0.292E+01 0.128E+03 0.115E+03   -.451E+00 0.179E+01 -.437E+01
   0.147E+03 0.343E+02 -.101E+03   -.150E+03 -.349E+02 0.984E+02   0.326E+01 0.546E+00 0.298E+01
   0.140E+03 0.344E+02 -.798E+02   -.142E+03 -.323E+02 0.763E+02   0.212E+01 -.220E+01 0.356E+01
   0.775E+02 -.786E+02 -.615E+02   -.763E+02 0.809E+02 0.586E+02   -.131E+01 -.237E+01 0.307E+01
   -.100E+02 -.156E+03 -.175E+03   0.102E+02 0.157E+03 0.172E+03   -.216E+00 -.530E+00 0.281E+01
   -.971E+02 0.786E+02 -.721E+02   0.968E+02 -.784E+02 0.717E+02   0.362E+00 -.310E+00 0.383E+00
   0.267E+02 0.140E+03 0.897E+02   -.275E+02 -.139E+03 -.944E+02   0.901E+00 -.616E+00 0.493E+01
   -.131E+03 -.218E+02 0.628E+02   0.133E+03 0.193E+02 -.589E+02   -.245E+01 0.247E+01 -.412E+01
   0.672E+01 0.140E+03 0.127E+03   -.710E+01 -.138E+03 -.131E+03   0.459E+00 -.191E+01 0.445E+01
   -.224E+01 0.102E+03 0.899E+02   0.198E+01 -.102E+03 -.905E+02   0.254E+00 0.223E+00 0.681E+00
   -.273E+03 -.400E+02 0.153E+03   0.271E+03 0.386E+02 -.155E+03   0.231E+01 0.149E+01 0.280E+01
   0.924E+02 -.889E+02 0.769E+02   -.917E+02 0.883E+02 -.775E+02   -.607E+00 0.557E+00 0.689E+00
   -.965E+02 0.189E+02 0.806E+02   0.949E+02 -.206E+02 -.780E+02   0.171E+01 0.179E+01 -.276E+01
   -.161E+03 0.103E+02 -.210E+03   0.165E+03 -.354E+02 0.224E+03   -.390E+01 0.252E+02 -.141E+02
   -.115E+03 -.432E+01 -.254E+03   0.116E+03 -.249E+02 0.266E+03   -.935E+00 0.293E+02 -.129E+02
   0.196E+03 -.134E+03 -.311E+03   -.188E+03 0.147E+03 0.336E+03   -.799E+01 -.128E+02 -.256E+02
   -.272E+03 -.337E+02 0.207E+03   0.295E+03 0.361E+02 -.213E+03   -.226E+02 -.241E+01 0.558E+01
   0.161E+03 -.121E+02 0.259E+03   -.163E+03 0.391E+02 -.276E+03   0.171E+01 -.271E+02 0.166E+02
   0.158E+03 -.116E+03 -.273E+03   -.147E+03 0.128E+03 0.294E+03   -.109E+02 -.124E+02 -.215E+02
   -.102E+03 -.171E+03 0.221E+03   0.129E+03 0.163E+03 -.231E+03   -.276E+02 0.835E+01 0.106E+02
   0.188E+02 -.239E+03 -.270E+03   0.293E+01 0.248E+03 0.296E+03   -.219E+02 -.935E+01 -.259E+02
   0.150E+03 -.165E+02 0.225E+03   -.154E+03 0.416E+02 -.238E+03   0.400E+01 -.252E+02 0.135E+02
   0.124E+03 0.486E+01 0.316E+03   -.127E+03 0.254E+02 -.331E+03   0.262E+01 -.303E+02 0.157E+02
   -.153E+03 0.260E+02 -.374E+03   0.156E+03 -.478E+02 0.396E+03   -.322E+01 0.219E+02 -.222E+02
   -.222E+03 0.853E+02 0.208E+03   0.244E+03 -.827E+02 -.212E+03   -.217E+02 -.259E+01 0.494E+01
   0.239E+03 -.234E+02 -.199E+03   -.258E+03 0.210E+02 0.204E+03   0.193E+02 0.248E+01 -.471E+01
   -.156E+03 0.151E+03 0.260E+03   0.147E+03 -.165E+03 -.282E+03   0.970E+01 0.139E+02 0.221E+02
   0.187E+03 0.140E+02 -.186E+03   -.207E+03 -.142E+02 0.186E+03   0.195E+02 0.258E+00 -.908E-01
   -.366E+02 0.208E+03 0.280E+03   0.157E+02 -.225E+03 -.301E+03   0.209E+02 0.172E+02 0.206E+02
   0.660E+02 0.142E+03 -.104E+03   -.917E+02 -.132E+03 0.103E+03   0.258E+02 -.104E+02 0.121E+01
   -.189E+03 0.210E+03 0.618E+03   0.163E+03 -.225E+03 -.654E+03   0.259E+02 0.149E+02 0.360E+02
   -.187E+03 -.263E+03 0.101E+03   0.178E+03 0.294E+03 -.942E+02   0.836E+01 -.307E+02 -.687E+01
   -.147E+03 -.301E+03 0.726E+02   0.137E+03 0.333E+03 -.682E+02   0.956E+01 -.320E+02 -.435E+01
   0.396E+03 -.689E+02 -.220E+02   -.423E+03 0.557E+02 0.370E+02   0.271E+02 0.133E+02 -.150E+02
   -.182E+03 0.277E+03 -.203E+03   0.192E+03 -.287E+03 0.217E+03   -.928E+01 0.969E+01 -.147E+02
   -.205E+03 -.370E+03 0.316E+02   0.202E+03 0.403E+03 -.249E+02   0.351E+01 -.335E+02 -.676E+01
   0.401E+03 -.181E+03 0.187E+02   -.430E+03 0.179E+03 -.638E+01   0.291E+02 0.257E+01 -.123E+02
   -.192E+03 0.243E+03 -.138E+03   0.201E+03 -.255E+03 0.151E+03   -.895E+01 0.120E+02 -.138E+02
   0.193E+03 -.267E+03 -.153E+02   -.194E+03 0.251E+03 0.405E+02   0.641E+00 0.164E+02 -.254E+02
   -.555E+02 0.305E+03 0.165E+02   0.752E+02 -.311E+03 0.920E+00   -.198E+02 0.569E+01 -.175E+02
   0.127E+03 -.300E+03 0.176E+03   -.135E+03 0.310E+03 -.190E+03   0.796E+01 -.102E+02 0.147E+02
   -.370E+03 0.237E+03 0.109E+02   0.399E+03 -.237E+03 -.250E+02   -.295E+02 -.679E+00 0.142E+02
   0.284E+03 -.141E+03 0.950E+02   -.297E+03 0.150E+03 -.103E+03   0.123E+02 -.874E+01 0.777E+01
   0.874E+02 -.317E+03 -.286E+02   -.111E+03 0.325E+03 0.150E+02   0.235E+02 -.789E+01 0.136E+02
   -.485E+03 -.696E+01 0.159E+01   0.516E+03 0.254E+02 -.701E+01   -.309E+02 -.185E+02 0.542E+01
   -.385E+03 0.210E+03 -.172E+02   0.413E+03 -.209E+03 0.289E+01   -.281E+02 -.545E+00 0.144E+02
   0.170E+03 0.361E+03 -.106E+03   -.159E+03 -.395E+03 0.104E+03   -.105E+02 0.335E+02 0.253E+01
   0.152E+03 0.275E+03 -.911E+02   -.143E+03 -.304E+03 0.858E+02   -.990E+01 0.294E+02 0.522E+01
   0.172E+03 0.279E+03 -.307E+02   -.164E+03 -.309E+03 0.249E+02   -.788E+01 0.305E+02 0.588E+01
   0.778E+02 -.109E+03 -.340E+03   -.564E+02 0.115E+03 0.365E+03   -.214E+02 -.507E+01 -.253E+02
   0.546E+02 -.244E+03 -.337E+03   -.318E+02 0.256E+03 0.359E+03   -.228E+02 -.123E+02 -.219E+02
   0.911E+02 0.966E+02 -.311E+03   -.102E+03 -.744E+02 0.328E+03   0.111E+02 -.221E+02 -.169E+02
   -.505E+02 0.254E+03 0.321E+03   0.265E+02 -.268E+03 -.343E+03   0.241E+02 0.134E+02 0.226E+02
   -.854E+02 -.106E+03 0.259E+03   0.991E+02 0.821E+02 -.274E+03   -.138E+02 0.239E+02 0.145E+02
   0.111E+03 0.130E+03 -.285E+03   -.125E+03 -.108E+03 0.300E+03   0.137E+02 -.225E+02 -.149E+02
   -.800E+02 0.148E+03 0.357E+03   0.597E+02 -.156E+03 -.382E+03   0.204E+02 0.787E+01 0.256E+02
   0.122E+03 0.556E+02 -.274E+03   -.141E+03 -.416E+02 0.294E+03   0.189E+02 -.142E+02 -.200E+02
   -.135E+03 -.114E+03 0.218E+03   0.155E+03 0.997E+02 -.227E+03   -.202E+02 0.148E+02 0.889E+01
   -.289E+03 -.184E+03 0.237E+03   0.316E+03 0.173E+03 -.239E+03   -.273E+02 0.110E+02 0.200E+01
   0.264E+02 -.265E+03 -.414E+03   -.284E+01 0.277E+03 0.434E+03   -.236E+02 -.117E+02 -.204E+02
   -.558E+02 0.266E+03 0.348E+03   0.330E+02 -.279E+03 -.369E+03   0.228E+02 0.131E+02 0.207E+02
   0.234E+03 -.102E+03 0.349E+03   -.248E+03 0.100E+03 -.369E+03   0.132E+02 0.216E+01 0.193E+02
   -.186E+03 0.853E+02 -.375E+03   0.197E+03 -.845E+02 0.398E+03   -.107E+02 -.720E+00 -.226E+02
   0.139E+03 0.334E+02 0.227E+03   -.125E+03 -.308E+02 -.224E+03   -.140E+02 -.270E+01 -.331E+01
   0.225E+03 -.518E+02 0.277E+03   -.226E+03 0.749E+02 -.296E+03   0.418E+00 -.231E+02 0.192E+02
   -.178E+03 -.485E+01 -.278E+03   0.171E+03 -.146E+02 0.300E+03   0.615E+01 0.195E+02 -.217E+02
   -.195E+03 0.797E+02 -.461E+03   0.204E+03 -.756E+02 0.486E+03   -.951E+01 -.414E+01 -.253E+02
   0.132E+03 -.233E+03 -.787E+02   -.135E+03 0.246E+03 0.583E+02   0.331E+01 -.135E+02 0.204E+02
   0.133E+03 -.309E+03 -.211E+03   -.137E+03 0.328E+03 0.203E+03   0.381E+01 -.193E+02 0.809E+01
   0.129E+03 0.287E+03 -.702E+02   -.129E+03 -.306E+03 0.444E+02   -.299E+00 0.182E+02 0.259E+02
   -.434E+03 0.464E+02 0.766E+02   0.454E+03 -.520E+02 -.845E+02   -.201E+02 0.561E+01 0.798E+01
   0.181E+03 0.337E+03 -.250E+02   -.187E+03 -.360E+03 0.766E+00   0.607E+01 0.229E+02 0.243E+02
   0.453E+02 0.123E+03 0.119E+00   -.432E+02 -.135E+03 -.251E+02   -.210E+01 0.112E+02 0.252E+02
   -.391E+03 0.876E+02 -.730E+02   0.417E+03 -.961E+02 0.551E+02   -.268E+02 0.859E+01 0.179E+02
   -.486E+03 0.171E+03 0.596E+02   0.507E+03 -.183E+03 -.651E+02   -.204E+02 0.121E+02 0.545E+01
   0.353E+03 -.390E+03 -.196E+03   -.377E+03 0.404E+03 0.167E+03   0.241E+02 -.136E+02 0.292E+02
   0.451E+03 -.361E+02 -.114E+03   -.472E+03 0.384E+02 0.120E+03   0.201E+02 -.228E+01 -.663E+01
   -.962E+02 0.278E+03 0.190E+03   0.984E+02 -.291E+03 -.182E+03   -.224E+01 0.123E+02 -.763E+01
   0.460E+03 -.187E+02 -.133E+03   -.476E+03 0.263E+02 0.142E+03   0.168E+02 -.772E+01 -.956E+01
   0.335E+03 -.388E+02 0.789E+02   -.355E+03 0.391E+02 -.597E+02   0.199E+02 -.277E+00 -.192E+02
   -.138E+03 0.227E+03 0.115E+03   0.139E+03 -.241E+03 -.946E+02   -.133E+01 0.136E+02 -.205E+02
   -.136E+03 0.304E+03 0.200E+03   0.142E+03 -.319E+03 -.192E+03   -.595E+01 0.154E+02 -.737E+01
   -.165E+03 -.322E+03 0.464E+01   0.170E+03 0.345E+03 0.199E+02   -.449E+01 -.237E+02 -.245E+02
   -.788E+02 -.270E+03 0.443E+02   0.793E+02 0.296E+03 -.225E+02   -.538E+00 -.254E+02 -.219E+02
   -.252E+03 -.311E+03 -.605E+02   0.240E+03 0.325E+03 0.818E+02   0.118E+02 -.140E+02 -.213E+02
 -----------------------------------------------------------------------------------------------
   0.190E+02 0.284E+01 0.331E+02   0.625E-12 0.182E-11 0.313E-12   -.189E+02 -.331E+01 -.332E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07690      6.39441      3.66449        -0.006847      0.010503      0.027604
      1.42930      5.22514     11.28275        -0.018113      0.005165     -0.009335
      8.39528      1.27030      6.34877        -0.041689     -0.039613     -0.046603
     -1.61342     10.64629      8.13374         0.007216     -0.004461     -0.009921
      3.75645      6.65529      1.72566        -0.040783     -0.052141     -0.039014
     -3.13326      7.95017      8.01393        -0.004722      0.003654      0.015671
      3.80436      4.08255      3.33071         0.067694      0.014519      0.124510
      2.99595      7.84031     11.33628         0.033973     -0.043328     -0.004025
      9.92926      3.87688      6.40413         0.034670     -0.046169     -0.007020
     -3.80351     11.82715     13.06553         0.029783      0.002831     -0.001807
     -1.64283      2.73907     12.98244         0.017607     -0.024801     -0.053995
      5.31101      9.22203     12.94374         0.012472      0.020886     -0.077958
      8.48199      9.15112      1.56466         0.065458     -0.012345     -0.013500
      1.56220      2.76096      1.46687        -0.001683     -0.011826     -0.060817
      3.81926     11.83260      1.58273        -0.065205      0.051740     -0.033043
     -1.59446      5.27125      8.15046         0.013986     -0.000034     -0.009590
      3.06978      7.83843      8.22052        -0.035341     -0.008152     -0.006365
     10.11149      3.85025      3.35766        -0.027565     -0.021438      0.046957
      5.32464      1.37268      3.28855        -0.006376     -0.043353      0.008006
      1.46189     10.58699     11.22523        -0.015488      0.012564     -0.005309
     -3.21594      8.00255     11.14509         0.025934     -0.012854      0.001423
      8.35798      6.63661      6.21665         0.008728     -0.029892     -0.021333
      3.79974      4.15301      6.48781         0.002062     -0.015539      0.063427
     -1.47953      2.63860      1.63200        -0.060484     -0.053694      0.034817
     -1.60437     10.72591     11.24718        -0.124508     -0.043999     -0.053870
     -1.58858      5.29266     11.33572         0.011687     -0.042444     -0.064396
      5.32689      1.33250      6.40309        -0.020678      0.016568     -0.037343
      5.43625      9.17030      1.61397        -0.060990     -0.020515     -0.005328
      5.30826      6.80997      6.53148        -0.095521      0.038986      0.003836
     -3.72210     11.79212      1.54608        -0.009386     -0.025376      0.018352
      1.46758      5.15654      8.12495         0.025500      0.048701      0.039950
      1.44259     10.59170      8.10168         0.075064     -0.114801     -0.059073
      8.40028      1.26880      3.20456         0.046330     -0.050210     -0.031704
      8.35742      9.20542     12.89601        -0.019662     -0.010392      0.054313
      8.54654      6.56723      3.00471         0.057811     -0.005606     -0.023033
     10.57332      0.11579     12.88781         0.076524     -0.027044      0.084112
      1.41062      2.75188     12.92078         0.051069     -0.012560     -0.106682
     11.84280      1.25700      1.83098         0.068057      0.111385     -0.010258
     -2.06609      9.30861     11.49287        -0.021347      0.000791     -0.008431
     -0.09603      5.48318     11.80555         0.023178      0.007183      0.017988
     -1.88330      6.94595      7.92814         0.001489     -0.005289      0.017433
      1.93436      6.56415      7.78353        -0.004657     -0.024443     -0.014968
      6.82584      1.50161      6.77237         0.055524     -0.013415      0.024010
      4.82195     10.89697     12.72749        -0.028882      0.027803     -0.024191
      6.83696      9.35975      2.17418        -0.071802     -0.018086     -0.002820
     -4.97130     10.59501     12.72055        -0.000410      0.008511      0.000671
      8.83894      2.68604      2.89738         0.004709      0.033926     -0.009046
      4.86518      5.41513      7.03525        -0.006772     -0.017797      0.023726
      5.01461      3.04034      3.19370        -0.039928      0.045849     -0.004754
      1.81980      8.94091     11.40150        -0.033873      0.060419      0.007213
     -0.05147     10.38307      7.70367        -0.066070     -0.001307     -0.012418
      8.75217      4.96565      6.31460        -0.051045      0.055885     -0.022513
      0.00134      2.37905     12.47970        -0.076273     -0.009526     -0.006859
      2.07975      1.08780      1.42025         0.000247      0.031474     -0.012592
      7.29004      6.15616      2.23534         0.011749     -0.051388     -0.046362
     11.43526      3.69233      2.25856         0.049649     -0.017587     -0.047475
     -2.50329     11.75048     11.91161        -0.014076      0.008197      0.008072
     -2.18147      4.18115     12.18671         0.003023      0.008243      0.011912
     11.07605      4.22217      7.43868        -0.007336      0.022396      0.009697
      4.47978      7.88794      7.23266         0.076222     -0.050885     -0.045032
      4.76825      0.22632      7.32677         0.000309     -0.045901      0.027871
      4.18738      8.11724     12.35358        -0.004754      0.009426      0.004693
      4.82937      7.86951      2.25122         0.102736      0.173573     -0.046136
      4.26157      0.33137      2.42361        -0.014184      0.012902     -0.006137
     -4.26335      7.66512      6.92188        -0.012099     -0.038843     -0.022920
      1.96259      3.83092     11.94641        -0.013565     -0.015043     -0.001156
      2.58288      3.77834      2.35865        -0.030613     -0.012348     -0.059113
      2.49062     11.64797     12.11629        -0.097006     -0.029194     -0.056181
      9.20325      7.81771      2.42004        -0.029006      0.001547     -0.008169
      1.98983     11.66233      7.12213        -0.007287      0.006671     -0.002257
      2.42008      4.10980      7.57314         0.040161     -0.039312     -0.025225
     -4.51746      8.16363     12.28945         0.012197     -0.009336     -0.010071
      9.28891      0.23057      2.54144        -0.006008      0.050588      0.000845
     -0.04669      2.77890      2.11370         0.072914      0.021311     -0.019743
     -0.18342     10.94129     11.70198         0.161444      0.003628      0.033929
     -2.31495      6.58046     11.62423        -0.049123      0.064766     -0.003819
      0.06399      4.90660      7.64234        -0.071875      0.005917     -0.024860
      2.18363      9.32030      7.84276        -0.077979      0.126656      0.017869
      4.60945      2.60099      6.73051         0.009333     -0.007837      0.022175
      6.94256      9.04927     12.35848        -0.033088      0.002140      0.013039
      4.52414     10.31015      2.02121         0.098600     -0.147051      0.022085
      2.34417      1.57687     12.77239        -0.015237      0.022657      0.011624
      9.59349      5.48315      3.08725         0.011800      0.024841      0.019391
      6.77744      7.00127      6.87777         0.076575     -0.018033      0.025940
      6.96543      1.02587      2.79262        -0.003277      0.016707     -0.008794
     -2.53100      9.47017      7.67037         0.006622      0.013327      0.004805
      2.34477      6.39656     11.79442        -0.002766      0.016975      0.006976
      4.43697      5.55041      2.75486        -0.002190     -0.061691      0.030110
     11.09444      1.49008     12.48908         0.004814      0.019898      0.005695
     -4.37823     10.50832      2.03243        -0.015490      0.031530     -0.015179
      9.23992      2.45032      6.92759         0.014938      0.012834      0.020650
     -1.56118      2.92724      0.13822         0.019810      0.006063      0.032773
     -1.66589     11.02626      9.70897         0.018429     -0.005484     -0.007462
     -1.55824      4.90775      9.88432         0.001240      0.004800      0.061278
      3.52568      7.69255      9.83777        -0.011835      0.000477      0.059851
      5.21012      0.85561      4.97820         0.001945      0.014272      0.013511
      5.47642      8.94707      0.12669        -0.013231      0.040716      0.177767
     -3.12147     11.59140      0.14711        -0.014135      0.005649     -0.014429
     10.53615      3.52529      4.95931         0.004181     -0.005560     -0.023849
      5.02087      6.95647      5.04117         0.032998     -0.022686      0.021343
     -3.70239      8.03411      9.52093        -0.019428     -0.006742     -0.031606
      1.47916      4.98174      9.68598        -0.017949      0.037649      0.006825
      3.36598      4.30689      4.84659        -0.007066     -0.042682     -0.109832
     10.14564      0.10372     14.36604         0.044086     -0.013289     -0.014775
      8.38605      8.92564     14.40088        -0.005886      0.017257     -0.019715
      8.49608      1.00392      4.75119        -0.007270      0.022210      0.066798
      1.53267     11.10619      9.51553        -0.016998      0.012771      0.098404
      1.42518      3.32910     14.32289        -0.010640      0.049725      0.064952
      7.96980      6.89595      4.43339        -0.005046      0.005680      0.065310
 -----------------------------------------------------------------------------------
    total drift:                                0.068295     -0.469531     -0.104360


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.01011406 eV

  energy  without entropy=    -1007.01011406  energy(sigma->0) =    -1007.01011406
 
 d Force =-0.2501829E-04[-0.121E-02, 0.116E-02]  d Energy =-0.1413063E-03 0.116E-03
 d Force =-0.3176687E+01[-0.318E+01,-0.318E+01]  d Ewald  =-0.3026851E+01-0.150E+00


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


    POTLOK:  cpu time      2.3377: real time      2.3434


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


 stress matrix after NEB project (eV)
     -0.60414      0.16938      0.63924
      0.16647     -1.53698      0.03660
      0.64189      0.03683     -1.16620
  FORCES: max atom, RMS     0.206907    0.072315
  FORCE total and by dimension    0.754986    0.177767
  Stress total and by dimension    2.228688    1.536976


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


    WAVPRE:  cpu time      0.0194: real time      0.0196
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45371.62 KBytes
  max/ min on nodes  :       1646.09        979.04

    ORTHCH:  cpu time      0.1717: real time      0.1722
    POTLOK:  cpu time      2.2937: real time      2.2993
    EDDIAG:  cpu time      0.5093: real time      0.5105
     LOOP+:  cpu time    103.6992: real time    103.9648


--------------------------------------- Ionic step       14  -------------------------------------------




--------------------------------------- Iteration     14(   1)  ---------------------------------------


    TRIAL :  cpu time      3.1120: real time      3.1197
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1214: real time      3.1291

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.9636529E-03  (-0.3560771E-01)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1568376 magnetization       0.6364207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.64135984
  Ewald energy   TEWEN  =     -3164.86686762
  -Hartree energ DENC   =    -66288.92569828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17795370
  PAW double counting   =     84482.65431107   -91919.44532213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.52172599
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.00914781 eV

  energy without entropy =    -1007.00914781  energy(sigma->0) =    -1007.00914781


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




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


    TRIAL :  cpu time      3.1274: real time      3.1352
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1289: real time      3.1368

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.1125445E-02  (-0.1125447E-02)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1568376 magnetization       0.6364207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.64135984
  Ewald energy   TEWEN  =     -3164.86686762
  -Hartree energ DENC   =    -66288.92569828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17795370
  PAW double counting   =     84482.65431107   -91919.44532213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.52285144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01027326 eV

  energy without entropy =    -1007.01027326  energy(sigma->0) =    -1007.01027326


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




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


    TRIAL :  cpu time      3.6117: real time      3.6206
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6125: real time      3.6235

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.7696341E-04  (-0.7696309E-04)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1568376 magnetization       0.6364207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.64135984
  Ewald energy   TEWEN  =     -3164.86686762
  -Hartree energ DENC   =    -66288.92569828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17795370
  PAW double counting   =     84482.65431107   -91919.44532213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.52292840
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01035022 eV

  energy without entropy =    -1007.01035022  energy(sigma->0) =    -1007.01035022


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




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


    TRIAL :  cpu time      2.3769: real time      2.3828
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3785: real time      2.3844

 eigenvalue-minimisations  :  2270
 total energy-change (2. order) :-0.4383663E-05  (-0.4384247E-05)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1568376 magnetization       0.6364207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.64135984
  Ewald energy   TEWEN  =     -3164.86686762
  -Hartree energ DENC   =    -66288.92569828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17795370
  PAW double counting   =     84482.65431107   -91919.44532213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.52293279
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01035461 eV

  energy without entropy =    -1007.01035461  energy(sigma->0) =    -1007.01035461


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      1.9192: real time      1.9240
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1691: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      2.0896: real time      2.0949

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) :-0.8478964E-06  (-0.8475035E-06)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1636319 magnetization       0.6363082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.64135984
  Ewald energy   TEWEN  =     -3164.86686762
  -Hartree energ DENC   =    -66288.92569828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17795370
  PAW double counting   =     84482.65431107   -91919.44532213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.52293364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01035545 eV

  energy without entropy =    -1007.01035545  energy(sigma->0) =    -1007.01035545


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5329: real time      0.5342
    SETDIJ:  cpu time      1.7749: real time      1.7816
    TRIAL :  cpu time      1.8947: real time      1.8996
    CORREC:  cpu time      3.2694: real time      3.2776
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.6277: real time      7.6496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6586021E-04  (-0.6111628E-05)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1629886 magnetization       0.6362887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.64135984
  Ewald energy   TEWEN  =     -3164.86686762
  -Hartree energ DENC   =    -66288.14011982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.12416449
  PAW double counting   =     84484.99169874   -91921.99868120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.03868562
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01028959 eV

  energy without entropy =    -1007.01028959  energy(sigma->0) =    -1007.01028959


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4527: real time      0.4538
    SETDIJ:  cpu time      1.8499: real time      1.8543
    TRIAL :  cpu time      1.9948: real time      1.9999
    CORREC:  cpu time      3.2516: real time      3.2597
    CHARGE:  cpu time      0.1528: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.7029: real time      7.7222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7727853E-05  (-0.7372476E-04)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1580560 magnetization       0.6362468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.64135984
  Ewald energy   TEWEN  =     -3164.86686762
  -Hartree energ DENC   =    -66288.13422310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.12540198
  PAW double counting   =     84484.87755766   -91921.84046701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.08990068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01029732 eV

  energy without entropy =    -1007.01029732  energy(sigma->0) =    -1007.01029732


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4557: real time      0.4568
    SETDIJ:  cpu time      1.8712: real time      1.8757
    TRIAL :  cpu time      1.9448: real time      1.9499
    CORREC:  cpu time      3.2266: real time      3.2346
    CHARGE:  cpu time      0.1694: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time      7.6685: real time      7.6880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7392409E-04  (-0.9332043E-04)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1591754 magnetization       0.6363148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.64135984
  Ewald energy   TEWEN  =     -3164.86686762
  -Hartree energ DENC   =    -66289.14998790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.19445828
  PAW double counting   =     84483.58786165   -91920.37904829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.31484095
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01022340 eV

  energy without entropy =    -1007.01022340  energy(sigma->0) =    -1007.01022340


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4563
    SETDIJ:  cpu time      1.8658: real time      1.8703
    TRIAL :  cpu time      1.8848: real time      1.8897
    CORREC:  cpu time      3.2757: real time      3.2838
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6409: real time      7.6602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9739521E-04  (-0.3906822E-04)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1626509 magnetization       0.6364190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.64135984
  Ewald energy   TEWEN  =     -3164.86686762
  -Hartree energ DENC   =    -66288.81632614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17830761
  PAW double counting   =     84483.40202761   -91920.14779862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.67786506
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01032079 eV

  energy without entropy =    -1007.01032079  energy(sigma->0) =    -1007.01032079


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5440: real time      0.5454
    SETDIJ:  cpu time      1.9508: real time      1.9554
    TRIAL :  cpu time      1.9106: real time      1.9156
    CORREC:  cpu time      3.2983: real time      3.3066
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.8571: real time      7.8771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4230544E-04  (-0.1644804E-04)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1637581 magnetization       0.6363873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.64135984
  Ewald energy   TEWEN  =     -3164.86686762
  -Hartree energ DENC   =    -66288.81975061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.17438813
  PAW double counting   =     84483.62415607   -91920.54786356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.49262694
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01036310 eV

  energy without entropy =    -1007.01036310  energy(sigma->0) =    -1007.01036310


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.8966: real time      1.9011
    TRIAL :  cpu time      1.9462: real time      1.9513
    CORREC:  cpu time      3.3348: real time      3.3432
    CHARGE:  cpu time      0.1843: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time      7.8208: real time      7.8408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1093055E-04  (-0.3016196E-05)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1635654 magnetization       0.6363655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.64135984
  Ewald energy   TEWEN  =     -3164.86686762
  -Hartree energ DENC   =    -66288.65556069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.16448717
  PAW double counting   =     84483.72699780   -91920.67488809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.62274403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01037403 eV

  energy without entropy =    -1007.01037403  energy(sigma->0) =    -1007.01037403


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4838: real time      0.4850
    SETDIJ:  cpu time      1.8571: real time      1.8615
    TRIAL :  cpu time      1.9658: real time      1.9710
    CORREC:  cpu time      3.3612: real time      3.3711
    EDDIAG:  cpu time      0.5507: real time      0.5522
    CHARGE:  cpu time      0.1853: real time      0.1858
    --------------------------------------------
      LOOP:  cpu time      8.4050: real time      8.4281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2771892E-05  (-0.7113996E-06)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1633727 magnetization       0.6363607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.64135984
  Ewald energy   TEWEN  =     -3164.86686762
  -Hartree energ DENC   =    -66288.61090082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.16175592
  PAW double counting   =     84483.78139956   -91920.71842892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.67553082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01037126 eV

  energy without entropy =    -1007.01037126  energy(sigma->0) =    -1007.01037126


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


  average scaling for gradient   0.6589


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0604       2 -53.7843       3 -54.1765       4 -54.1701       5 -53.1779
       6 -51.7996       7 -52.3337       8 -51.8323       9 -51.6418      10-106.0162
      11-105.8761      12-105.3485      13-105.9458      14-105.5681      15-106.0856
      16-104.7030      17-105.2800      18-105.2595      19-105.7760      20-105.6389
      21-105.4440      22-104.8731      23-105.5091      24 -84.8756      25 -85.4814
      26 -85.1546      27 -86.0036      28 -85.4928      29 -84.1981      30 -85.0728
      31 -85.1346      32 -85.9869      33 -85.5775      34 -84.9044      35 -84.7535
      36 -84.9918      37 -85.4692      38-125.3029      39-125.4906      40-126.1718
      41-123.5038      42-125.2432      43-126.7889      44-125.1646      45-125.6304
      46-125.2880      47-125.5242      48-124.7302      49-124.2709      50-123.9316
      51-126.7897      52-123.5534      53-125.6065      54-125.3363      55-124.6332
      56-125.0325      57-125.5998      58-125.3353      59-123.4300      60-124.6352
      61-126.6892      62-123.7838      63-126.3716      64-125.3995      65-123.5231
      66-126.2665      67-124.2172      68-125.2413      69-125.1711      70-126.6906
      71-125.1922      72-125.0735      73-125.6672      74-125.0992      75-125.5008
      76-125.2939      77-124.9906      78-125.7744      79-125.8604      80-125.0425
      81-125.7010      82-125.6888      83-125.1993      84-124.5327      85-125.5794
      86-125.1103      87-124.9434      88-125.9487      89-125.2472      90-125.2968
      91-125.0223      92-125.2882      93-126.5511      94-125.0871      95-123.6817
      96-125.9071      97-125.5508      98-125.3529      99-123.5518     100-124.3697
     101-123.6932     102-126.2326     103-124.0333     104-125.3639     105-125.2756
     106-126.6165     107-125.8764     108-125.5259     109-125.5421
 
 
 
 E-fermi :  -1.5467     XC(G=0):  -6.4939     alpha+bet : -5.9264

 Fermi energy:        -1.5467453091

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1246      1.00000
      2    -140.1169      1.00000
      3    -139.7328      1.00000
      4    -139.1069      1.00000
      5    -138.2683      1.00000
      6    -137.7643      1.00000
      7    -137.7387      1.00000
      8    -137.5747      1.00000
      9    -118.1252      1.00000
     10    -106.9108      1.00000
     11    -106.8401      1.00000
     12    -106.7700      1.00000
     13    -106.6994      1.00000
     14    -106.5977      1.00000
     15    -106.4650      1.00000
     16    -106.3906      1.00000
     17    -106.3348      1.00000
     18    -106.2682      1.00000
     19    -106.1686      1.00000
     20    -106.1053      1.00000
     21    -106.0825      1.00000
     22    -105.6985      1.00000
     23    -105.5268      1.00000
     24     -94.3763      1.00000
     25     -94.3658      1.00000
     26     -94.3579      1.00000
     27     -94.3514      1.00000
     28     -94.2926      1.00000
     29     -94.2875      1.00000
     30     -93.9706      1.00000
     31     -93.9652      1.00000
     32     -93.9128      1.00000
     33     -93.4110      1.00000
     34     -93.3171      1.00000
     35     -93.2136      1.00000
     36     -92.5291      1.00000
     37     -92.4677      1.00000
     38     -92.4490      1.00000
     39     -92.0098      1.00000
     40     -91.9979      1.00000
     41     -91.9690      1.00000
     42     -91.9578      1.00000
     43     -91.9376      1.00000
     44     -91.9266      1.00000
     45     -91.8314      1.00000
     46     -91.7710      1.00000
     47     -91.7640      1.00000
     48     -74.6238      1.00000
     49     -74.1227      1.00000
     50     -73.1377      1.00000
     51     -66.6503      1.00000
     52     -66.6394      1.00000
     53     -66.6286      1.00000
     54     -66.5808      1.00000
     55     -66.5677      1.00000
     56     -66.5587      1.00000
     57     -66.5116      1.00000
     58     -66.5044      1.00000
     59     -66.4820      1.00000
     60     -66.4428      1.00000
     61     -66.4311      1.00000
     62     -66.4117      1.00000
     63     -66.3522      1.00000
     64     -66.3294      1.00000
     65     -66.2994      1.00000
     66     -66.2225      1.00000
     67     -66.1934      1.00000
     68     -66.1619      1.00000
     69     -66.1452      1.00000
     70     -66.1228      1.00000
     71     -66.0941      1.00000
     72     -66.0915      1.00000
     73     -66.0624      1.00000
     74     -66.0322      1.00000
     75     -66.0270      1.00000
     76     -66.0053      1.00000
     77     -65.9579      1.00000
     78     -65.9362      1.00000
     79     -65.9012      1.00000
     80     -65.8657      1.00000
     81     -65.8565      1.00000
     82     -65.8355      1.00000
     83     -65.8327      1.00000
     84     -65.8229      1.00000
     85     -65.8007      1.00000
     86     -65.7749      1.00000
     87     -65.4762      1.00000
     88     -65.4136      1.00000
     89     -65.3889      1.00000
     90     -65.2957      1.00000
     91     -65.2549      1.00000
     92     -65.2131      1.00000
     93     -25.5979      1.00000
     94     -25.2685      1.00000
     95     -24.9474      1.00000
     96     -24.9106      1.00000
     97     -24.8774      1.00000
     98     -24.8454      1.00000
     99     -24.5868      1.00000
    100     -24.4202      1.00000
    101     -24.3530      1.00000
    102     -24.2697      1.00000
    103     -24.1967      1.00000
    104     -24.1719      1.00000
    105     -24.1402      1.00000
    106     -23.8536      1.00000
    107     -23.5769      1.00000
    108     -23.2620      1.00000
    109     -23.2311      1.00000
    110     -23.0919      1.00000
    111     -23.0208      1.00000
    112     -22.8450      1.00000
    113     -22.8384      1.00000
    114     -22.7959      1.00000
    115     -22.6093      1.00000
    116     -22.5336      1.00000
    117     -22.5176      1.00000
    118     -22.4279      1.00000
    119     -22.4064      1.00000
    120     -22.3955      1.00000
    121     -22.3570      1.00000
    122     -22.2699      1.00000
    123     -22.2537      1.00000
    124     -22.2279      1.00000
    125     -22.1997      1.00000
    126     -22.1836      1.00000
    127     -22.1686      1.00000
    128     -21.9960      1.00000
    129     -21.9874      1.00000
    130     -21.9578      1.00000
    131     -21.9467      1.00000
    132     -21.9293      1.00000
    133     -21.9268      1.00000
    134     -21.9057      1.00000
    135     -21.8761      1.00000
    136     -21.8630      1.00000
    137     -21.8613      1.00000
    138     -21.8205      1.00000
    139     -21.8051      1.00000
    140     -21.7921      1.00000
    141     -21.7659      1.00000
    142     -21.7474      1.00000
    143     -21.7254      1.00000
    144     -21.7155      1.00000
    145     -21.6969      1.00000
    146     -21.6753      1.00000
    147     -21.6629      1.00000
    148     -21.6226      1.00000
    149     -21.3178      1.00000
    150     -21.2334      1.00000
    151     -21.1781      1.00000
    152     -21.0765      1.00000
    153     -20.9411      1.00000
    154     -20.6832      1.00000
    155     -20.5202      1.00000
    156     -20.4059      1.00000
    157     -20.3941      1.00000
    158     -20.2404      1.00000
    159     -20.0141      1.00000
    160     -19.9017      1.00000
    161     -19.7848      1.00000
    162     -19.7476      1.00000
    163     -19.6691      1.00000
    164     -19.5359      1.00000
    165     -14.0181      1.00000
    166     -13.2218      1.00000
    167     -13.1528      1.00000
    168     -12.9302      1.00000
    169     -12.6541      1.00000
    170     -12.4398      1.00000
    171     -12.1275      1.00000
    172     -12.0419      1.00000
    173     -11.8262      1.00000
    174     -11.8015      1.00000
    175     -11.7345      1.00000
    176     -11.5002      1.00000
    177     -11.4174      1.00000
    178     -11.1050      1.00000
    179     -10.8779      1.00000
    180     -10.7237      1.00000
    181     -10.6727      1.00000
    182     -10.6347      1.00000
    183     -10.5193      1.00000
    184     -10.3627      1.00000
    185     -10.2127      1.00000
    186     -10.1649      1.00000
    187     -10.0457      1.00000
    188     -10.0358      1.00000
    189     -10.0046      1.00000
    190      -9.8700      1.00000
    191      -9.8073      1.00000
    192      -9.7741      1.00000
    193      -9.6411      1.00000
    194      -9.5778      1.00000
    195      -9.5008      1.00000
    196      -9.3647      1.00000
    197      -9.3509      1.00000
    198      -9.2853      1.00000
    199      -9.2035      1.00000
    200      -9.1908      1.00000
    201      -9.1257      1.00000
    202      -9.0798      1.00000
    203      -9.0123      1.00000
    204      -9.0051      1.00000
    205      -8.9536      1.00000
    206      -8.9291      1.00000
    207      -8.8719      1.00000
    208      -8.8545      1.00000
    209      -8.8255      1.00000
    210      -8.8207      1.00000
    211      -8.7383      1.00000
    212      -8.7173      1.00000
    213      -8.6338      1.00000
    214      -8.5264      1.00000
    215      -8.5254      1.00000
    216      -8.4534      1.00000
    217      -8.4045      1.00000
    218      -8.3254      1.00000
    219      -8.3181      1.00000
    220      -8.2504      1.00000
    221      -8.2011      1.00000
    222      -8.1309      1.00000
    223      -8.0413      1.00000
    224      -7.9641      1.00000
    225      -7.8057      1.00000
    226      -7.6526      1.00000
    227      -7.5405      1.00000
    228      -7.5155      1.00000
    229      -7.4033      1.00000
    230      -7.3243      1.00000
    231      -7.3029      1.00000
    232      -7.2371      1.00000
    233      -7.1215      1.00000
    234      -7.1078      1.00000
    235      -7.0426      1.00000
    236      -6.9396      1.00000
    237      -6.9147      1.00000
    238      -6.8397      1.00000
    239      -6.8343      1.00000
    240      -6.7670      1.00000
    241      -6.6866      1.00000
    242      -6.6326      1.00000
    243      -6.5902      1.00000
    244      -6.5593      1.00000
    245      -6.5527      1.00000
    246      -6.5337      1.00000
    247      -6.5091      1.00000
    248      -6.4779      1.00000
    249      -6.4556      1.00000
    250      -6.4461      1.00000
    251      -6.4226      1.00000
    252      -6.4042      1.00000
    253      -6.3787      1.00000
    254      -6.3601      1.00000
    255      -6.3361      1.00000
    256      -6.3272      1.00000
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    258      -6.2647      1.00000
    259      -6.2384      1.00000
    260      -6.1952      1.00000
    261      -6.1819      1.00000
    262      -6.1108      1.00000
    263      -6.0816      1.00000
    264      -6.0672      1.00000
    265      -6.0136      1.00000
    266      -5.9713      1.00000
    267      -5.9405      1.00000
    268      -5.9134      1.00000
    269      -5.8380      1.00000
    270      -5.8277      1.00000
    271      -5.8148      1.00000
    272      -5.7964      1.00000
    273      -5.7790      1.00000
    274      -5.7539      1.00000
    275      -5.7210      1.00000
    276      -5.6984      1.00000
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    278      -5.6024      1.00000
    279      -5.4920      1.00000
    280      -5.4632      1.00000
    281      -5.4282      1.00000
    282      -5.4224      1.00000
    283      -5.4092      1.00000
    284      -5.3530      1.00000
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    286      -5.3095      1.00000
    287      -5.2680      1.00000
    288      -5.2435      1.00000
    289      -5.2167      1.00000
    290      -5.2080      1.00000
    291      -5.1779      1.00000
    292      -5.1535      1.00000
    293      -5.1167      1.00000
    294      -5.0960      1.00000
    295      -5.0747      1.00000
    296      -5.0627      1.00000
    297      -5.0434      1.00000
    298      -5.0332      1.00000
    299      -5.0288      1.00000
    300      -5.0215      1.00000
    301      -5.0087      1.00000
    302      -4.9819      1.00000
    303      -4.9662      1.00000
    304      -4.9128      1.00000
    305      -4.8954      1.00000
    306      -4.8794      1.00000
    307      -4.8441      1.00000
    308      -4.7909      1.00000
    309      -4.7504      1.00000
    310      -4.7441      1.00000
    311      -4.6762      1.00000
    312      -4.6634      1.00000
    313      -4.6259      1.00000
    314      -4.6031      1.00000
    315      -4.5577      1.00000
    316      -4.5183      1.00000
    317      -4.5046      1.00000
    318      -4.4916      1.00000
    319      -4.4555      1.00000
    320      -4.4434      1.00000
    321      -4.4170      1.00000
    322      -4.3966      1.00000
    323      -4.3675      1.00000
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    325      -4.3115      1.00000
    326      -4.2802      1.00000
    327      -4.2605      1.00000
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    336      -4.0453      1.00000
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    339      -3.9847      1.00000
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    344      -3.8725      1.00000
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    386      -1.8586      1.00000
    387       1.8808      0.00000
    388       3.2894      0.00000
    389       3.8107      0.00000
    390       4.1082      0.00000
    391       4.1696      0.00000
    392       4.5856      0.00000
    393       4.6761      0.00000
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    395       4.8981      0.00000
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    397       5.0106      0.00000
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    446       7.3383      0.00000
    447       7.3452      0.00000
    448       7.3823      0.00000
    449       7.4227      0.00000
    450       7.4413      0.00000
    451       7.5158      0.00000
    452       7.5386      0.00000
    453       7.5491      0.00000
    454       7.5826      0.00000
    455       7.6058      0.00000
    456       7.6410      0.00000
    457       7.6626      0.00000
    458       7.6893      0.00000
    459       7.7256      0.00000
    460       7.7350      0.00000
    461       7.7480      0.00000
    462       7.7777      0.00000
    463       7.8002      0.00000
    464       7.8151      0.00000
    465       7.8280      0.00000
    466       7.8477      0.00000
    467       7.8943      0.00000
    468       7.9437      0.00000
    469       7.9466      0.00000
    470       7.9842      0.00000
    471       8.0099      0.00000
    472       8.0253      0.00000
    473       8.0366      0.00000
    474       8.0687      0.00000
    475       8.0989      0.00000
    476       8.1432      0.00000
    477       8.1754      0.00000
    478       8.1955      0.00000
    479       8.2297      0.00000
    480       8.2647      0.00000
    481       8.2766      0.00000
    482       8.3014      0.00000
    483       8.3145      0.00000
    484       8.3641      0.00000
    485       8.3996      0.00000
    486       8.4136      0.00000
    487       8.4578      0.00000
    488       8.4657      0.00000
    489       8.5355      0.00000
    490       8.5562      0.00000
    491       8.5982      0.00000
    492       8.6319      0.00000
    493       8.6509      0.00000
    494       8.6730      0.00000
    495       8.6866      0.00000
    496       8.7147      0.00000
    497       8.7450      0.00000
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    499       8.8166      0.00000
    500       8.8420      0.00000
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    502       8.9068      0.00000
    503       8.9096      0.00000
    504       8.9641      0.00000
    505       9.0167      0.00000
    506       9.0243      0.00000
    507       9.0436      0.00000
    508       9.0596      0.00000
    509       9.1352      0.00000
    510       9.1709      0.00000
    511       9.1940      0.00000
    512       9.2125      0.00000
    513       9.2346      0.00000
    514       9.2779      0.00000
    515       9.3163      0.00000
    516       9.3320      0.00000
    517       9.3526      0.00000
    518       9.3923      0.00000
    519       9.4071      0.00000
    520       9.4839      0.00000
 Fermi energy:        -1.5467453091

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1246      1.00000
      2    -140.1169      1.00000
      3    -139.7328      1.00000
      4    -139.1061      1.00000
      5    -138.2682      1.00000
      6    -137.7643      1.00000
      7    -137.7387      1.00000
      8    -137.5747      1.00000
      9    -116.8591      1.00000
     10    -106.9108      1.00000
     11    -106.8401      1.00000
     12    -106.7700      1.00000
     13    -106.6994      1.00000
     14    -106.5977      1.00000
     15    -106.4650      1.00000
     16    -106.3905      1.00000
     17    -106.3348      1.00000
     18    -106.2682      1.00000
     19    -106.1686      1.00000
     20    -106.1053      1.00000
     21    -106.0825      1.00000
     22    -105.6983      1.00000
     23    -105.5268      1.00000
     24     -94.3763      1.00000
     25     -94.3658      1.00000
     26     -94.3579      1.00000
     27     -94.3514      1.00000
     28     -94.2926      1.00000
     29     -94.2875      1.00000
     30     -93.9706      1.00000
     31     -93.9652      1.00000
     32     -93.9127      1.00000
     33     -93.4105      1.00000
     34     -93.3163      1.00000
     35     -93.2116      1.00000
     36     -92.5291      1.00000
     37     -92.4678      1.00000
     38     -92.4490      1.00000
     39     -92.0098      1.00000
     40     -91.9978      1.00000
     41     -91.9690      1.00000
     42     -91.9578      1.00000
     43     -91.9376      1.00000
     44     -91.9265      1.00000
     45     -91.8314      1.00000
     46     -91.7710      1.00000
     47     -91.7640      1.00000
     48     -72.8028      1.00000
     49     -72.7447      1.00000
     50     -72.7023      1.00000
     51     -66.6503      1.00000
     52     -66.6394      1.00000
     53     -66.6286      1.00000
     54     -66.5808      1.00000
     55     -66.5677      1.00000
     56     -66.5587      1.00000
     57     -66.5116      1.00000
     58     -66.5044      1.00000
     59     -66.4820      1.00000
     60     -66.4428      1.00000
     61     -66.4311      1.00000
     62     -66.4117      1.00000
     63     -66.3522      1.00000
     64     -66.3294      1.00000
     65     -66.2994      1.00000
     66     -66.2225      1.00000
     67     -66.1934      1.00000
     68     -66.1619      1.00000
     69     -66.1451      1.00000
     70     -66.1228      1.00000
     71     -66.0941      1.00000
     72     -66.0913      1.00000
     73     -66.0624      1.00000
     74     -66.0322      1.00000
     75     -66.0270      1.00000
     76     -66.0053      1.00000
     77     -65.9579      1.00000
     78     -65.9362      1.00000
     79     -65.9012      1.00000
     80     -65.8657      1.00000
     81     -65.8565      1.00000
     82     -65.8355      1.00000
     83     -65.8325      1.00000
     84     -65.8229      1.00000
     85     -65.8008      1.00000
     86     -65.7748      1.00000
     87     -65.4755      1.00000
     88     -65.4135      1.00000
     89     -65.3887      1.00000
     90     -65.2957      1.00000
     91     -65.2549      1.00000
     92     -65.2131      1.00000
     93     -25.5979      1.00000
     94     -25.2685      1.00000
     95     -24.9474      1.00000
     96     -24.9103      1.00000
     97     -24.8735      1.00000
     98     -24.8450      1.00000
     99     -24.5867      1.00000
    100     -24.4201      1.00000
    101     -24.3527      1.00000
    102     -24.2696      1.00000
    103     -24.1944      1.00000
    104     -24.1482      1.00000
    105     -24.1072      1.00000
    106     -23.8536      1.00000
    107     -23.5502      1.00000
    108     -23.2618      1.00000
    109     -23.2311      1.00000
    110     -23.0917      1.00000
    111     -22.9827      1.00000
    112     -22.8449      1.00000
    113     -22.8381      1.00000
    114     -22.7959      1.00000
    115     -22.6092      1.00000
    116     -22.5336      1.00000
    117     -22.5176      1.00000
    118     -22.4069      1.00000
    119     -22.3965      1.00000
    120     -22.3751      1.00000
    121     -22.3510      1.00000
    122     -22.2691      1.00000
    123     -22.2518      1.00000
    124     -22.2270      1.00000
    125     -22.1976      1.00000
    126     -22.1836      1.00000
    127     -22.1684      1.00000
    128     -21.9875      1.00000
    129     -21.9709      1.00000
    130     -21.9553      1.00000
    131     -21.9394      1.00000
    132     -21.9278      1.00000
    133     -21.9111      1.00000
    134     -21.8814      1.00000
    135     -21.8740      1.00000
    136     -21.8627      1.00000
    137     -21.8590      1.00000
    138     -21.8189      1.00000
    139     -21.8048      1.00000
    140     -21.7818      1.00000
    141     -21.7651      1.00000
    142     -21.7474      1.00000
    143     -21.7252      1.00000
    144     -21.7135      1.00000
    145     -21.6967      1.00000
    146     -21.6750      1.00000
    147     -21.6599      1.00000
    148     -21.6223      1.00000
    149     -21.2436      1.00000
    150     -21.2114      1.00000
    151     -21.1166      1.00000
    152     -21.0567      1.00000
    153     -20.8361      1.00000
    154     -20.6824      1.00000
    155     -20.5188      1.00000
    156     -20.4053      1.00000
    157     -20.3909      1.00000
    158     -20.2404      1.00000
    159     -20.0141      1.00000
    160     -19.9011      1.00000
    161     -19.7834      1.00000
    162     -19.7469      1.00000
    163     -19.6685      1.00000
    164     -19.5351      1.00000
    165     -14.0181      1.00000
    166     -13.2218      1.00000
    167     -13.1528      1.00000
    168     -12.9302      1.00000
    169     -12.6511      1.00000
    170     -12.4380      1.00000
    171     -12.1274      1.00000
    172     -12.0419      1.00000
    173     -11.8244      1.00000
    174     -11.8014      1.00000
    175     -11.7341      1.00000
    176     -11.4994      1.00000
    177     -11.4144      1.00000
    178     -11.0812      1.00000
    179     -10.8670      1.00000
    180     -10.7230      1.00000
    181     -10.6705      1.00000
    182     -10.6213      1.00000
    183     -10.5118      1.00000
    184     -10.3622      1.00000
    185     -10.2125      1.00000
    186     -10.1643      1.00000
    187     -10.0434      1.00000
    188     -10.0325      1.00000
    189     -10.0026      1.00000
    190      -9.8680      1.00000
    191      -9.8058      1.00000
    192      -9.7722      1.00000
    193      -9.6361      1.00000
    194      -9.5747      1.00000
    195      -9.5002      1.00000
    196      -9.3635      1.00000
    197      -9.3465      1.00000
    198      -9.2705      1.00000
    199      -9.1976      1.00000
    200      -9.1831      1.00000
    201      -9.1226      1.00000
    202      -9.0741      1.00000
    203      -9.0115      1.00000
    204      -8.9918      1.00000
    205      -8.9520      1.00000
    206      -8.9214      1.00000
    207      -8.8703      1.00000
    208      -8.8538      1.00000
    209      -8.8229      1.00000
    210      -8.8189      1.00000
    211      -8.7369      1.00000
    212      -8.7110      1.00000
    213      -8.6318      1.00000
    214      -8.5248      1.00000
    215      -8.4994      1.00000
    216      -8.4513      1.00000
    217      -8.4035      1.00000
    218      -8.3152      1.00000
    219      -8.2703      1.00000
    220      -8.2229      1.00000
    221      -8.1523      1.00000
    222      -8.0570      1.00000
    223      -8.0080      1.00000
    224      -7.9151      1.00000
    225      -7.6935      1.00000
    226      -7.5984      1.00000
    227      -7.5155      1.00000
    228      -7.4988      1.00000
    229      -7.3245      1.00000
    230      -7.3095      1.00000
    231      -7.2685      1.00000
    232      -7.2354      1.00000
    233      -7.1144      1.00000
    234      -7.0867      1.00000
    235      -7.0191      1.00000
    236      -6.9334      1.00000
    237      -6.9115      1.00000
    238      -6.8353      1.00000
    239      -6.7820      1.00000
    240      -6.7495      1.00000
    241      -6.6803      1.00000
    242      -6.6224      1.00000
    243      -6.5847      1.00000
    244      -6.5568      1.00000
    245      -6.5422      1.00000
    246      -6.5324      1.00000
    247      -6.5000      1.00000
    248      -6.4578      1.00000
    249      -6.4506      1.00000
    250      -6.4294      1.00000
    251      -6.4029      1.00000
    252      -6.3918      1.00000
    253      -6.3586      1.00000
    254      -6.3502      1.00000
    255      -6.3300      1.00000
    256      -6.3049      1.00000
    257      -6.2677      1.00000
    258      -6.2363      1.00000
    259      -6.2000      1.00000
    260      -6.1902      1.00000
    261      -6.1663      1.00000
    262      -6.0978      1.00000
    263      -6.0787      1.00000
    264      -6.0569      1.00000
    265      -6.0006      1.00000
    266      -5.9541      1.00000
    267      -5.9366      1.00000
    268      -5.9100      1.00000
    269      -5.8351      1.00000
    270      -5.8266      1.00000
    271      -5.8047      1.00000
    272      -5.7776      1.00000
    273      -5.7560      1.00000
    274      -5.7210      1.00000
    275      -5.7047      1.00000
    276      -5.6923      1.00000
    277      -5.6626      1.00000
    278      -5.5070      1.00000
    279      -5.4671      1.00000
    280      -5.4617      1.00000
    281      -5.4272      1.00000
    282      -5.4126      1.00000
    283      -5.3678      1.00000
    284      -5.3330      1.00000
    285      -5.3167      1.00000
    286      -5.3056      1.00000
    287      -5.2500      1.00000
    288      -5.2357      1.00000
    289      -5.2048      1.00000
    290      -5.1967      1.00000
    291      -5.1573      1.00000
    292      -5.1391      1.00000
    293      -5.1044      1.00000
    294      -5.0750      1.00000
    295      -5.0713      1.00000
    296      -5.0607      1.00000
    297      -5.0398      1.00000
    298      -5.0319      1.00000
    299      -5.0251      1.00000
    300      -5.0106      1.00000
    301      -4.9896      1.00000
    302      -4.9634      1.00000
    303      -4.9453      1.00000
    304      -4.9076      1.00000
    305      -4.8847      1.00000
    306      -4.8336      1.00000
    307      -4.7993      1.00000
    308      -4.7567      1.00000
    309      -4.7037      1.00000
    310      -4.6799      1.00000
    311      -4.6649      1.00000
    312      -4.6296      1.00000
    313      -4.6000      1.00000
    314      -4.5316      1.00000
    315      -4.5238      1.00000
    316      -4.5045      1.00000
    317      -4.4896      1.00000
    318      -4.4582      1.00000
    319      -4.4480      1.00000
    320      -4.4347      1.00000
    321      -4.4033      1.00000
    322      -4.3602      1.00000
    323      -4.3242      1.00000
    324      -4.3091      1.00000
    325      -4.2730      1.00000
    326      -4.2575      1.00000
    327      -4.2462      1.00000
    328      -4.2318      1.00000
    329      -4.2211      1.00000
    330      -4.1499      1.00000
    331      -4.1419      1.00000
    332      -4.1057      1.00000
    333      -4.0757      1.00000
    334      -4.0637      1.00000
    335      -4.0466      1.00000
    336      -4.0424      1.00000
    337      -4.0043      1.00000
    338      -3.9960      1.00000
    339      -3.9781      1.00000
    340      -3.9346      1.00000
    341      -3.9254      1.00000
    342      -3.9023      1.00000
    343      -3.8848      1.00000
    344      -3.8438      1.00000
    345      -3.8194      1.00000
    346      -3.8070      1.00000
    347      -3.7522      1.00000
    348      -3.7434      1.00000
    349      -3.7058      1.00000
    350      -3.6634      1.00000
    351      -3.6483      1.00000
    352      -3.6294      1.00000
    353      -3.6024      1.00000
    354      -3.5630      1.00000
    355      -3.5614      1.00000
    356      -3.5417      1.00000
    357      -3.5076      1.00000
    358      -3.4678      1.00000
    359      -3.4432      1.00000
    360      -3.4022      1.00000
    361      -3.3500      1.00000
    362      -3.3467      1.00000
    363      -3.3143      1.00000
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    365      -3.2986      1.00000
    366      -3.2505      1.00000
    367      -3.2092      1.00000
    368      -3.1380      1.00000
    369      -3.0254      1.00000
    370      -2.9764      1.00000
    371      -2.9284      1.00000
    372      -2.8373      1.00000
    373      -2.8272      1.00000
    374      -2.8120      1.00000
    375      -2.7202      1.00000
    376      -2.6909      1.00000
    377      -2.6556      1.00000
    378      -2.5330      1.00000
    379      -2.5190      1.00000
    380      -2.4966      1.00000
    381      -2.4344      1.00000
    382      -2.3193      1.00000
    383      -2.2220      1.00000
    384      -2.1221      1.00000
    385      -2.0946      1.00000
    386       0.0083      0.00000
    387       1.8984      0.00000
    388       3.3007      0.00000
    389       3.8313      0.00000
    390       4.1134      0.00000
    391       4.1823      0.00000
    392       4.6183      0.00000
    393       4.6769      0.00000
    394       4.8707      0.00000
    395       4.9040      0.00000
    396       4.9449      0.00000
    397       5.0126      0.00000
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    400       5.4058      0.00000
    401       5.5082      0.00000
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    403       5.5711      0.00000
    404       5.6275      0.00000
    405       5.6355      0.00000
    406       5.6839      0.00000
    407       5.7642      0.00000
    408       5.8220      0.00000
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    410       6.0364      0.00000
    411       6.1043      0.00000
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    414       6.3528      0.00000
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    429       6.8672      0.00000
    430       6.8912      0.00000
    431       6.9163      0.00000
    432       6.9470      0.00000
    433       6.9804      0.00000
    434       6.9969      0.00000
    435       7.0203      0.00000
    436       7.0509      0.00000
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    519       9.4108      0.00000
    520       9.4870      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
-79.635  16.905 -16.812   0.059   0.006  -0.018   0.051   0.006
 16.905   3.728  -6.520  -0.007  -0.002   0.001  -0.006  -0.002
-16.812  -6.520  15.655   0.016  -0.002   0.003   0.009  -0.004
  0.059  -0.007   0.016 -75.543  -0.294  -0.064 -65.832  -0.246
  0.006  -0.002  -0.002  -0.294 -76.341   0.234  -0.246 -66.500
 -0.018   0.001   0.003  -0.064   0.234 -76.270  -0.055   0.192
  0.051  -0.006   0.009 -65.832  -0.246  -0.055 -57.421  -0.207
  0.006  -0.002  -0.004  -0.246 -66.500   0.192  -0.207 -57.981
 -0.016   0.000   0.004  -0.055   0.192 -66.441  -0.048   0.158
  0.025  -0.011   0.004   7.044  -0.168  -0.024   3.723  -0.153
  0.007   0.003  -0.004  -0.168   6.596   0.153  -0.153   3.317
 -0.005   0.003  -0.003  -0.024   0.153   6.638  -0.021   0.141
 -0.069   0.009   0.005  -0.023   0.001   0.039  -0.022   0.001
 -0.314   0.073  -0.068   0.005   0.043   0.001   0.004   0.038
 -0.268   0.062  -0.070  -0.023   0.009   0.015  -0.019   0.008
  0.247  -0.069   0.093   0.001  -0.011   0.013   0.001  -0.011
 -0.388   0.088  -0.072  -0.044   0.004  -0.014  -0.038   0.003
  0.062  -0.002  -0.001   0.008  -0.005  -0.030   0.008  -0.004
  0.317  -0.042  -0.030  -0.007  -0.025  -0.005  -0.006  -0.023
  0.263  -0.039  -0.007   0.020  -0.003  -0.011   0.017  -0.004
 -0.262   0.048   0.034  -0.005   0.004  -0.012  -0.004   0.004
  0.393  -0.049  -0.052   0.029  -0.002   0.016   0.026  -0.002
 -0.052  -0.006  -0.011   0.009   0.006   0.020   0.011   0.006
 -0.296  -0.018  -0.057   0.007   0.009   0.006   0.008   0.005
 -0.240  -0.004  -0.054  -0.015  -0.003   0.004  -0.013  -0.003
  0.251   0.007   0.049   0.006   0.006   0.007   0.006   0.006
 -0.366  -0.027  -0.066  -0.015   0.000  -0.009  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.011  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.004   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.002   0.011   0.029  -0.032   0.010   0.027
  0.001   0.000  -0.001  -0.007  -0.034  -0.015  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.002   0.003   0.155   0.076   0.055   0.124   0.064
  0.002   0.003  -0.001  -0.040  -0.040   0.198  -0.029  -0.035
 -0.005  -0.004   0.002   0.085   0.095  -0.060   0.066   0.075
 -0.003  -0.004   0.000  -0.097   0.023  -0.082  -0.078   0.015
 -0.001   0.001  -0.005  -0.060  -0.257   0.205  -0.051  -0.212
 -0.004  -0.001   0.000  -0.013   0.247   0.005  -0.006   0.204
 -0.009  -0.008  -0.004  -0.035   0.019   0.094  -0.031   0.016
 pseudopotential strength for first ion, spin component:           2
-79.546  16.660 -16.633   0.056   0.009  -0.031   0.049   0.008
 16.660   3.727  -6.584  -0.005  -0.003   0.006  -0.004  -0.003
-16.633  -6.584  15.544   0.014   0.002  -0.006   0.008   0.001
  0.056  -0.005   0.014 -75.189   0.038  -0.017 -65.531   0.038
  0.009  -0.003   0.002   0.038 -75.116  -0.052   0.038 -65.457
 -0.031   0.006  -0.006  -0.017  -0.052 -75.147  -0.012  -0.045
  0.049  -0.004   0.008 -65.531   0.038  -0.012 -57.165   0.037
  0.008  -0.003   0.001   0.038 -65.457  -0.045   0.037 -57.095
 -0.027   0.005  -0.005  -0.012  -0.045 -65.478  -0.008  -0.038
  0.022  -0.013   0.003   7.382  -0.040  -0.033   4.014  -0.046
  0.013   0.004  -0.008  -0.040   7.305  -0.018  -0.046   3.925
 -0.020   0.001  -0.004  -0.033  -0.018   7.255  -0.034  -0.014
 -0.015   0.016  -0.017  -0.030  -0.005   0.035  -0.028  -0.004
  0.057   0.015  -0.013   0.007   0.043  -0.005   0.005   0.038
  0.044  -0.002   0.003  -0.019   0.015   0.013  -0.017   0.013
 -0.067   0.015  -0.021  -0.005  -0.028   0.009  -0.004  -0.024
  0.042   0.026  -0.020  -0.042   0.001  -0.021  -0.037   0.001
  0.034  -0.009  -0.032   0.017   0.003  -0.025   0.016   0.003
  0.009  -0.017  -0.127  -0.010  -0.026   0.003  -0.008  -0.024
 -0.012  -0.008  -0.072   0.015  -0.012  -0.010   0.013  -0.011
  0.036   0.004   0.085   0.003   0.023  -0.008   0.003   0.019
  0.044  -0.024  -0.174   0.026   0.001   0.023   0.024   0.000
 -0.050  -0.016   0.017  -0.003  -0.003   0.015   0.001  -0.002
 -0.064  -0.029   0.065   0.011   0.011  -0.003   0.012   0.006
 -0.015  -0.005   0.041  -0.008   0.009   0.002  -0.006   0.008
 -0.017  -0.003  -0.035  -0.003  -0.015   0.004  -0.002  -0.013
 -0.108  -0.043   0.080  -0.010  -0.004  -0.016  -0.005  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.013   0.033
 -0.002   0.001   0.006   0.020  -0.033   0.072   0.020  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.021  -0.044  -0.075  -0.013  -0.038
  0.000   0.000  -0.002  -0.033  -0.093   0.084  -0.026  -0.068
  0.001   0.001  -0.002   0.034   0.090   0.037   0.030   0.065
  0.005  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.019  -0.152  -0.054  -0.026  -0.136
  0.003  -0.001   0.003  -0.073   0.129  -0.218  -0.069   0.113
 -0.004  -0.002  -0.004   0.074  -0.002   0.108   0.066  -0.003
 -0.004  -0.002  -0.003   0.041   0.162   0.259   0.041   0.148
  0.000  -0.002   0.003   0.108   0.319  -0.295   0.098   0.283
 -0.003  -0.003   0.001  -0.154  -0.264  -0.126  -0.134  -0.242
 -0.008  -0.007  -0.004   0.015  -0.022   0.065   0.018  -0.020
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.897   0.002  -0.033  -0.084   0.012   0.036   0.091  -0.011  -0.001  -0.002   0.000  -0.058  -0.127  -0.030   0.010
  0.005   0.002   0.000  -0.001   0.000   0.000   0.001   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.033  -0.001   2.704   0.475  -0.034  -0.751  -0.506   0.039   0.023   0.013  -0.001  -0.067  -0.050  -0.012   0.029
 -0.000  -0.084   0.000   0.475   3.989  -0.679  -0.506  -2.124   0.731   0.013   0.058  -0.019  -0.007   0.058  -0.002   0.014
 -0.001   0.012   0.000  -0.034  -0.679   3.838   0.039   0.732  -1.960  -0.001  -0.019   0.053   0.011  -0.007   0.012  -0.005
 -0.001   0.036   0.001  -0.751  -0.506   0.039   0.803   0.538  -0.045  -0.021  -0.014   0.001   0.074   0.054   0.013  -0.031
  0.000   0.091   0.000  -0.506  -2.124   0.732   0.538   2.269  -0.787  -0.014  -0.059   0.020   0.008  -0.063   0.002  -0.014
  0.001  -0.011  -0.000   0.039   0.731  -1.960  -0.045  -0.787   2.091   0.001   0.020  -0.053  -0.012   0.008  -0.013   0.006
 -0.000  -0.001  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.002   0.000   0.013   0.058  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.019   0.053   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.000   0.001   0.000
  0.000  -0.058  -0.000  -0.067  -0.007   0.011   0.074   0.008  -0.012  -0.003  -0.001   0.000   1.958   0.017   0.085  -0.183
 -0.001  -0.127   0.001  -0.050   0.058  -0.007   0.054  -0.063   0.008  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.056
 -0.001  -0.030   0.001  -0.012  -0.002   0.012   0.013   0.002  -0.013  -0.000   0.000   0.001   0.085  -0.029   1.932   0.214
  0.001   0.010  -0.002   0.029   0.014  -0.005  -0.031  -0.014   0.006   0.001  -0.000   0.000  -0.183   0.056   0.214   1.567
 -0.001  -0.179   0.001  -0.060   0.017   0.040   0.065  -0.018  -0.043  -0.002   0.001   0.001  -0.008  -0.016  -0.001  -0.010
 -0.001  -0.005   0.000   0.028   0.027  -0.007  -0.030  -0.030   0.008   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000  -0.000  -0.038   0.023   0.000   0.042  -0.026   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.037   0.000  -0.012  -0.020   0.010   0.013   0.022  -0.011  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.022
  0.001  -0.072  -0.000   0.020   0.015   0.008  -0.022  -0.016  -0.008   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.027  -0.015  -0.005   0.030   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.003  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000  -0.000  -0.005   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.003  -0.001  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.003  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000   0.002   0.000  -0.043  -0.033  -0.008   0.033   0.033   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.021   0.036  -0.065  -0.018  -0.038   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.003   0.002   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.009  -0.016  -0.009  -0.009   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.008  -0.000   0.023   0.109  -0.065  -0.022  -0.103   0.062   0.001   0.003  -0.002   0.000  -0.002   0.001   0.003
 -0.000  -0.003  -0.000  -0.008  -0.086   0.033   0.015   0.079  -0.032  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.004   0.007  -0.040   0.007  -0.008   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000   0.004  -0.003  -0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.005  -0.002  -0.006   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.044  -0.001  -0.018  -0.012  -0.001   0.019   0.013   0.002  -0.001  -0.000  -0.000   0.067  -0.009  -0.071   0.161
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.018   0.000   0.007   0.003  -0.002  -0.002  -0.001   0.000   0.001   0.001  -0.000  -0.013   0.007   0.018  -0.035
 -0.000  -0.012   0.000   0.003   0.005  -0.001  -0.001   0.009  -0.006   0.001   0.002  -0.001  -0.017   0.000   0.017  -0.040
 -0.000  -0.001  -0.000  -0.002  -0.001  -0.002   0.000  -0.005   0.012  -0.000  -0.001   0.002  -0.008  -0.002   0.005  -0.014
 -0.000   0.019  -0.000  -0.002  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.014  -0.008  -0.020   0.038
  0.000   0.013  -0.000  -0.001   0.009  -0.005  -0.002  -0.027   0.013  -0.000  -0.000  -0.000   0.018  -0.000  -0.019   0.043
  0.000   0.002  -0.000   0.000  -0.006   0.012   0.001   0.013  -0.024  -0.000  -0.000  -0.000   0.009   0.002  -0.006   0.016
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.067  -0.000  -0.013  -0.017  -0.008   0.014   0.018   0.009  -0.000  -0.001  -0.000   0.076  -0.017  -0.085   0.186
 -0.000  -0.009   0.000   0.007   0.000  -0.002  -0.008  -0.000   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.044
 -0.000  -0.071   0.001   0.018   0.017   0.005  -0.020  -0.019  -0.006   0.001   0.001   0.000  -0.085   0.021   0.097  -0.211
  0.000   0.161  -0.001  -0.035  -0.040  -0.014   0.038   0.043   0.016  -0.001  -0.001  -0.001   0.186  -0.044  -0.211   0.462
  0.000   0.016   0.000   0.005  -0.005  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.011   0.000  -0.010   0.025
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.032
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.006   0.007   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.001   0.002
  0.000  -0.000   0.000   0.004   0.000  -0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.004  -0.003  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.006  -0.004   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0068: real time      0.0068
    FORNL :  cpu time      0.3300: real time      0.3311
    STRESS:  cpu time      2.8312: real time      2.8392
    FORCOR:  cpu time      0.4562: real time      0.4583
    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   964.64136   964.64136   964.64136
  Ewald   -1020.72753   267.64753 -2412.12677  3037.55390 -1986.90016  2408.89725
  Hartree 21964.59922 23417.44563 20906.56174  2752.59010 -1855.48978  2256.86948
  E(xc)   -4578.21386 -4577.73570 -4577.01024     0.28507    -0.18492     0.50618
  Local  -36289.34240-39066.25817-33860.80060 -5790.37674  3850.64292 -4674.04234
  n-local   447.76857   444.88195   434.10214    -3.47819     8.65374     0.85253
  augment  3755.82153  3767.92741  3759.94056    -0.06814    -3.89197     4.24646
  Kinetic 14754.85968 14780.18969 14783.52178     3.54026   -12.89137     3.15658
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.59342    -1.26031    -1.17002     0.04626    -0.06154     0.48614
  in kB      -0.40067    -0.85094    -0.78998     0.03123    -0.04155     0.32823
  external pressure =       -0.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2372.94
      direct lattice vectors                 reciprocal lattice vectors
    13.790933374  0.051225750 -0.089405228     0.072357384  0.042021466  0.000318118
    -6.856834452 11.806285877  0.079091836    -0.000315768  0.084519138 -0.000281574
    -0.091878516  0.048107832 14.543412477     0.000446532 -0.000201317  0.068763140

  length of vectors
    13.791318309 13.653234797 14.543782262     0.083674941  0.084520197  0.068764885


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.402E+02 -.135E+03 0.450E+02   0.373E+02 0.136E+03 -.425E+02   0.296E+01 -.994E+00 -.250E+01
   -.171E+03 0.187E+03 -.132E+03   0.175E+03 -.180E+03 0.135E+03   -.359E+01 -.672E+01 -.276E+01
   -.247E+03 0.206E+03 -.163E+03   0.252E+03 -.198E+03 0.166E+03   -.500E+01 -.864E+01 -.343E+01
   0.247E+03 -.142E+03 0.134E+03   -.253E+03 0.135E+03 -.135E+03   0.533E+01 0.741E+01 0.123E+01
   0.867E+03 -.166E+03 0.624E+03   -.885E+03 0.164E+03 -.639E+03   0.180E+02 0.220E+01 0.150E+02
   0.243E+03 -.169E+03 0.190E+03   -.244E+03 0.161E+03 -.188E+03   0.155E+01 0.794E+01 -.153E+01
   0.374E+03 0.987E+02 0.129E+03   -.377E+03 -.106E+03 -.126E+03   0.301E+01 0.705E+01 -.294E+01
   -.231E+03 0.791E+02 -.207E+03   0.234E+03 -.743E+02 0.203E+03   -.332E+01 -.486E+01 0.341E+01
   -.278E+03 0.152E+03 -.288E+03   0.283E+03 -.146E+03 0.285E+03   -.439E+01 -.644E+01 0.275E+01
   -.202E+03 -.120E+03 0.152E+03   0.201E+03 0.118E+03 -.151E+03   0.973E+00 0.207E+01 -.120E+01
   0.281E+03 -.491E+02 0.169E+03   -.281E+03 0.487E+02 -.168E+03   0.553E+00 0.388E+00 -.154E+01
   -.119E+03 0.118E+03 0.246E+03   0.114E+03 -.121E+03 -.248E+03   0.495E+01 0.362E+01 0.168E+01
   -.311E+03 -.258E+02 -.925E+02   0.313E+03 0.253E+02 0.924E+02   -.160E+01 0.492E+00 0.113E+00
   0.944E+02 -.133E+03 -.131E+03   -.920E+02 0.135E+03 0.135E+03   -.239E+01 -.229E+01 -.349E+01
   0.213E+03 0.101E+03 -.116E+03   -.211E+03 -.991E+02 0.115E+03   -.256E+01 -.219E+01 0.105E+01
   -.941E+02 0.273E+03 0.156E+03   0.876E+02 -.271E+03 -.158E+03   0.655E+01 -.228E+01 0.230E+01
   -.175E+03 -.194E+03 0.202E+03   0.181E+03 0.191E+03 -.194E+03   -.569E+01 0.278E+01 -.720E+01
   -.283E+03 -.964E+02 0.275E+03   0.287E+03 0.955E+02 -.267E+03   -.394E+01 0.882E+00 -.800E+01
   -.766E+01 0.379E+03 0.238E+03   0.618E+01 -.373E+03 -.239E+03   0.148E+01 -.686E+01 0.620E+00
   0.223E+02 -.332E+03 -.208E+03   -.201E+02 0.324E+03 0.210E+03   -.220E+01 0.766E+01 -.260E+01
   0.253E+03 0.141E+03 -.244E+03   -.255E+03 -.140E+03 0.237E+03   0.200E+01 -.639E+00 0.702E+01
   -.513E+02 -.317E+03 -.267E+03   0.555E+02 0.314E+03 0.272E+03   -.420E+01 0.274E+01 -.505E+01
   0.233E+03 0.230E+03 -.298E+03   -.234E+03 -.225E+03 0.292E+03   0.908E+00 -.492E+01 0.585E+01
   -.103E+02 -.919E+02 -.729E+02   0.103E+02 0.926E+02 0.734E+02   0.416E-01 -.789E+00 -.473E+00
   -.271E+01 -.130E+03 -.111E+03   0.301E+01 0.128E+03 0.115E+03   -.414E+00 0.180E+01 -.435E+01
   0.147E+03 0.343E+02 -.101E+03   -.150E+03 -.349E+02 0.984E+02   0.326E+01 0.569E+00 0.300E+01
   0.140E+03 0.344E+02 -.798E+02   -.142E+03 -.323E+02 0.763E+02   0.212E+01 -.220E+01 0.357E+01
   0.773E+02 -.788E+02 -.614E+02   -.761E+02 0.810E+02 0.585E+02   -.128E+01 -.235E+01 0.307E+01
   -.101E+02 -.156E+03 -.175E+03   0.102E+02 0.157E+03 0.172E+03   -.193E+00 -.551E+00 0.280E+01
   -.972E+02 0.786E+02 -.720E+02   0.968E+02 -.783E+02 0.717E+02   0.373E+00 -.301E+00 0.383E+00
   0.266E+02 0.140E+03 0.898E+02   -.275E+02 -.139E+03 -.944E+02   0.898E+00 -.636E+00 0.492E+01
   -.131E+03 -.220E+02 0.627E+02   0.133E+03 0.195E+02 -.588E+02   -.249E+01 0.251E+01 -.410E+01
   0.675E+01 0.140E+03 0.127E+03   -.714E+01 -.138E+03 -.131E+03   0.454E+00 -.190E+01 0.447E+01
   -.223E+01 0.102E+03 0.900E+02   0.198E+01 -.102E+03 -.906E+02   0.248E+00 0.224E+00 0.661E+00
   -.273E+03 -.398E+02 0.152E+03   0.271E+03 0.383E+02 -.155E+03   0.229E+01 0.149E+01 0.281E+01
   0.925E+02 -.889E+02 0.770E+02   -.918E+02 0.884E+02 -.776E+02   -.627E+00 0.564E+00 0.671E+00
   -.964E+02 0.189E+02 0.804E+02   0.948E+02 -.206E+02 -.778E+02   0.169E+01 0.180E+01 -.274E+01
   -.161E+03 0.106E+02 -.210E+03   0.165E+03 -.357E+02 0.224E+03   -.391E+01 0.252E+02 -.141E+02
   -.115E+03 -.440E+01 -.254E+03   0.116E+03 -.248E+02 0.266E+03   -.942E+00 0.293E+02 -.129E+02
   0.196E+03 -.134E+03 -.311E+03   -.188E+03 0.147E+03 0.336E+03   -.798E+01 -.128E+02 -.256E+02
   -.272E+03 -.336E+02 0.207E+03   0.295E+03 0.360E+02 -.213E+03   -.225E+02 -.241E+01 0.560E+01
   0.161E+03 -.121E+02 0.259E+03   -.163E+03 0.390E+02 -.276E+03   0.173E+01 -.271E+02 0.166E+02
   0.158E+03 -.116E+03 -.273E+03   -.147E+03 0.128E+03 0.294E+03   -.109E+02 -.124E+02 -.215E+02
   -.102E+03 -.171E+03 0.220E+03   0.129E+03 0.163E+03 -.231E+03   -.276E+02 0.835E+01 0.106E+02
   0.186E+02 -.239E+03 -.270E+03   0.316E+01 0.248E+03 0.296E+03   -.219E+02 -.936E+01 -.259E+02
   0.150E+03 -.165E+02 0.225E+03   -.154E+03 0.416E+02 -.238E+03   0.399E+01 -.252E+02 0.135E+02
   0.124E+03 0.475E+01 0.315E+03   -.127E+03 0.255E+02 -.331E+03   0.263E+01 -.303E+02 0.157E+02
   -.153E+03 0.260E+02 -.373E+03   0.156E+03 -.479E+02 0.396E+03   -.325E+01 0.219E+02 -.222E+02
   -.222E+03 0.854E+02 0.208E+03   0.244E+03 -.828E+02 -.212E+03   -.217E+02 -.258E+01 0.495E+01
   0.239E+03 -.232E+02 -.199E+03   -.258E+03 0.208E+02 0.204E+03   0.193E+02 0.246E+01 -.472E+01
   -.156E+03 0.151E+03 0.260E+03   0.147E+03 -.165E+03 -.282E+03   0.970E+01 0.139E+02 0.221E+02
   0.187E+03 0.142E+02 -.186E+03   -.206E+03 -.144E+02 0.186E+03   0.195E+02 0.241E+00 -.117E+00
   -.368E+02 0.208E+03 0.280E+03   0.160E+02 -.225E+03 -.301E+03   0.209E+02 0.172E+02 0.206E+02
   0.660E+02 0.142E+03 -.104E+03   -.917E+02 -.132E+03 0.103E+03   0.258E+02 -.104E+02 0.122E+01
   -.189E+03 0.211E+03 0.617E+03   0.163E+03 -.225E+03 -.653E+03   0.259E+02 0.149E+02 0.361E+02
   -.186E+03 -.263E+03 0.101E+03   0.178E+03 0.294E+03 -.941E+02   0.835E+01 -.307E+02 -.686E+01
   -.147E+03 -.301E+03 0.726E+02   0.137E+03 0.333E+03 -.682E+02   0.956E+01 -.320E+02 -.437E+01
   0.396E+03 -.688E+02 -.220E+02   -.423E+03 0.556E+02 0.370E+02   0.271E+02 0.133E+02 -.150E+02
   -.182E+03 0.277E+03 -.203E+03   0.192E+03 -.287E+03 0.217E+03   -.929E+01 0.970E+01 -.147E+02
   -.205E+03 -.370E+03 0.314E+02   0.202E+03 0.403E+03 -.246E+02   0.349E+01 -.335E+02 -.678E+01
   0.400E+03 -.181E+03 0.186E+02   -.429E+03 0.179E+03 -.633E+01   0.291E+02 0.257E+01 -.123E+02
   -.192E+03 0.243E+03 -.138E+03   0.201E+03 -.255E+03 0.152E+03   -.895E+01 0.120E+02 -.138E+02
   0.194E+03 -.267E+03 -.153E+02   -.194E+03 0.251E+03 0.406E+02   0.675E+00 0.164E+02 -.254E+02
   -.555E+02 0.305E+03 0.166E+02   0.752E+02 -.311E+03 0.862E+00   -.198E+02 0.568E+01 -.175E+02
   0.127E+03 -.300E+03 0.176E+03   -.135E+03 0.310E+03 -.190E+03   0.798E+01 -.102E+02 0.147E+02
   -.370E+03 0.237E+03 0.107E+02   0.399E+03 -.237E+03 -.248E+02   -.296E+02 -.691E+00 0.142E+02
   0.284E+03 -.141E+03 0.947E+02   -.297E+03 0.150E+03 -.103E+03   0.123E+02 -.874E+01 0.777E+01
   0.871E+02 -.317E+03 -.286E+02   -.111E+03 0.325E+03 0.151E+02   0.235E+02 -.789E+01 0.136E+02
   -.485E+03 -.680E+01 0.145E+01   0.516E+03 0.253E+02 -.686E+01   -.309E+02 -.185E+02 0.542E+01
   -.385E+03 0.210E+03 -.173E+02   0.413E+03 -.209E+03 0.295E+01   -.280E+02 -.553E+00 0.144E+02
   0.170E+03 0.361E+03 -.106E+03   -.159E+03 -.394E+03 0.104E+03   -.105E+02 0.335E+02 0.255E+01
   0.153E+03 0.275E+03 -.910E+02   -.143E+03 -.304E+03 0.858E+02   -.990E+01 0.294E+02 0.523E+01
   0.172E+03 0.279E+03 -.309E+02   -.164E+03 -.309E+03 0.251E+02   -.789E+01 0.305E+02 0.588E+01
   0.780E+02 -.109E+03 -.340E+03   -.566E+02 0.115E+03 0.365E+03   -.214E+02 -.508E+01 -.253E+02
   0.551E+02 -.244E+03 -.337E+03   -.323E+02 0.256E+03 0.359E+03   -.228E+02 -.124E+02 -.219E+02
   0.910E+02 0.968E+02 -.311E+03   -.102E+03 -.747E+02 0.328E+03   0.111E+02 -.221E+02 -.169E+02
   -.507E+02 0.254E+03 0.321E+03   0.266E+02 -.268E+03 -.343E+03   0.241E+02 0.134E+02 0.226E+02
   -.856E+02 -.106E+03 0.259E+03   0.993E+02 0.818E+02 -.274E+03   -.138E+02 0.239E+02 0.146E+02
   0.111E+03 0.130E+03 -.285E+03   -.125E+03 -.108E+03 0.300E+03   0.137E+02 -.225E+02 -.149E+02
   -.802E+02 0.148E+03 0.357E+03   0.599E+02 -.156E+03 -.383E+03   0.204E+02 0.786E+01 0.256E+02
   0.122E+03 0.551E+02 -.274E+03   -.141E+03 -.410E+02 0.294E+03   0.189E+02 -.142E+02 -.200E+02
   -.135E+03 -.114E+03 0.218E+03   0.155E+03 0.996E+02 -.227E+03   -.202E+02 0.148E+02 0.892E+01
   -.289E+03 -.183E+03 0.237E+03   0.316E+03 0.173E+03 -.239E+03   -.273E+02 0.110E+02 0.203E+01
   0.265E+02 -.265E+03 -.414E+03   -.292E+01 0.277E+03 0.434E+03   -.236E+02 -.117E+02 -.204E+02
   -.558E+02 0.266E+03 0.348E+03   0.330E+02 -.279E+03 -.369E+03   0.228E+02 0.131E+02 0.207E+02
   0.234E+03 -.102E+03 0.350E+03   -.248E+03 0.999E+02 -.369E+03   0.132E+02 0.216E+01 0.193E+02
   -.186E+03 0.853E+02 -.375E+03   0.197E+03 -.846E+02 0.398E+03   -.107E+02 -.729E+00 -.226E+02
   0.139E+03 0.335E+02 0.227E+03   -.125E+03 -.309E+02 -.224E+03   -.140E+02 -.269E+01 -.329E+01
   0.225E+03 -.518E+02 0.277E+03   -.226E+03 0.748E+02 -.296E+03   0.411E+00 -.231E+02 0.192E+02
   -.178E+03 -.483E+01 -.278E+03   0.172E+03 -.146E+02 0.300E+03   0.615E+01 0.195E+02 -.217E+02
   -.194E+03 0.798E+02 -.461E+03   0.204E+03 -.757E+02 0.486E+03   -.950E+01 -.413E+01 -.254E+02
   0.132E+03 -.233E+03 -.785E+02   -.136E+03 0.247E+03 0.582E+02   0.331E+01 -.135E+02 0.204E+02
   0.133E+03 -.309E+03 -.211E+03   -.137E+03 0.328E+03 0.203E+03   0.382E+01 -.193E+02 0.811E+01
   0.129E+03 0.287E+03 -.701E+02   -.129E+03 -.306E+03 0.443E+02   -.291E+00 0.182E+02 0.260E+02
   -.434E+03 0.464E+02 0.768E+02   0.454E+03 -.520E+02 -.847E+02   -.201E+02 0.560E+01 0.796E+01
   0.181E+03 0.337E+03 -.250E+02   -.187E+03 -.360E+03 0.802E+00   0.608E+01 0.229E+02 0.243E+02
   0.452E+02 0.124E+03 0.692E+00   -.431E+02 -.135E+03 -.257E+02   -.211E+01 0.112E+02 0.252E+02
   -.391E+03 0.875E+02 -.731E+02   0.417E+03 -.960E+02 0.552E+02   -.268E+02 0.858E+01 0.179E+02
   -.486E+03 0.171E+03 0.596E+02   0.507E+03 -.183E+03 -.650E+02   -.204E+02 0.121E+02 0.545E+01
   0.353E+03 -.390E+03 -.196E+03   -.377E+03 0.404E+03 0.167E+03   0.241E+02 -.137E+02 0.292E+02
   0.451E+03 -.360E+02 -.114E+03   -.471E+03 0.383E+02 0.120E+03   0.201E+02 -.227E+01 -.664E+01
   -.964E+02 0.279E+03 0.190E+03   0.986E+02 -.291E+03 -.182E+03   -.226E+01 0.123E+02 -.764E+01
   0.460E+03 -.189E+02 -.133E+03   -.476E+03 0.266E+02 0.143E+03   0.168E+02 -.773E+01 -.955E+01
   0.335E+03 -.390E+02 0.790E+02   -.355E+03 0.393E+02 -.599E+02   0.199E+02 -.293E+00 -.192E+02
   -.138E+03 0.227E+03 0.115E+03   0.139E+03 -.241E+03 -.946E+02   -.132E+01 0.136E+02 -.205E+02
   -.136E+03 0.304E+03 0.200E+03   0.142E+03 -.319E+03 -.192E+03   -.595E+01 0.154E+02 -.738E+01
   -.166E+03 -.322E+03 0.489E+01   0.170E+03 0.345E+03 0.196E+02   -.450E+01 -.237E+02 -.245E+02
   -.788E+02 -.270E+03 0.445E+02   0.793E+02 0.295E+03 -.226E+02   -.552E+00 -.254E+02 -.219E+02
   -.252E+03 -.310E+03 -.601E+02   0.240E+03 0.324E+03 0.814E+02   0.118E+02 -.140E+02 -.213E+02
 -----------------------------------------------------------------------------------------------
   0.188E+02 0.273E+01 0.332E+02   -.909E-12 0.568E-12 -.313E-12   -.188E+02 -.325E+01 -.333E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07605      6.39629      3.66473        -0.004654     -0.040251      0.040475
      1.42923      5.22515     11.28296        -0.011150      0.002444     -0.019411
      8.39480      1.27063      6.34844        -0.020067     -0.019403     -0.032551
     -1.61319     10.64634      8.13422        -0.004768     -0.007898      0.006747
      3.75588      6.65561      1.72516        -0.016553     -0.035547     -0.019728
     -3.13309      7.95037      8.01445        -0.005327      0.000263      0.010254
      3.80445      4.08294      3.33106         0.043668      0.006797      0.083753
      2.99596      7.84027     11.33651         0.021365     -0.025760     -0.001506
      9.92897      3.87719      6.40420         0.023517     -0.027218     -0.013996
     -3.80311     11.82703     13.06623         0.018286      0.004564     -0.006545
     -1.64291      2.73915     12.98252         0.007441     -0.011326     -0.031701
      5.31094      9.22212     12.94367         0.003166      0.023107     -0.047189
      8.48220      9.15099      1.56466         0.046991     -0.003848     -0.012278
      1.56177      2.76052      1.46779         0.018847     -0.007772     -0.058037
      3.81845     11.83234      1.58251        -0.031501      0.043332     -0.008618
     -1.59441      5.27129      8.15069         0.006961     -0.003305     -0.000595
      3.06954      7.83851      8.22082        -0.022090     -0.004046     -0.008233
     10.11112      3.85036      3.35788        -0.019625     -0.019243      0.028280
      5.32442      1.37266      3.28857        -0.002322     -0.025438      0.008191
      1.46191     10.58699     11.22556        -0.006143      0.007013     -0.005008
     -3.21525      8.00262     11.14589         0.001338      0.003200     -0.010676
      8.35779      6.63724      6.21683         0.010774     -0.025636     -0.014497
      3.79973      4.15332      6.48812        -0.000132     -0.007387      0.031957
     -1.47989      2.63807      1.63222        -0.042684     -0.040591      0.026475
     -1.60438     10.72586     11.24747        -0.092254     -0.035474     -0.040342
     -1.58864      5.29272     11.33575         0.012109     -0.027240     -0.043889
      5.32654      1.33283      6.40273        -0.013843      0.011811     -0.025912
      5.43630      9.16997      1.61386        -0.043031     -0.003852     -0.005493
      5.30777      6.81052      6.53134        -0.070153      0.021443      0.004716
     -3.72167     11.79139      1.54667        -0.007725     -0.012791      0.018856
      1.46769      5.15656      8.12549         0.017137      0.035231      0.030358
      1.44298     10.59169      8.10219         0.050147     -0.080382     -0.040875
      8.40009      1.26847      3.20450         0.038866     -0.029764     -0.019122
      8.35721      9.20553     12.89642        -0.015894     -0.006357      0.038209
      8.54638      6.56758      3.00470         0.041719     -0.007347     -0.011758
     10.57286      0.11630     12.88803         0.053885     -0.019662      0.059616
      1.41065      2.75209     12.92126         0.035148     -0.005183     -0.087855
     11.84230      1.25712      1.83064         0.035621      0.066564      0.000508
     -2.06569      9.30861     11.49344        -0.019748      0.014396     -0.009987
     -0.09593      5.48325     11.80570         0.015018      0.006454      0.006850
     -1.88338      6.94581      7.92805         0.004886     -0.001252      0.018994
      1.93401      6.56425      7.78446         0.008831     -0.018529     -0.017527
      6.82564      1.50212      6.77224         0.029678     -0.009703      0.013650
      4.82175     10.89712     12.72873        -0.020602      0.017096     -0.028063
      6.83687      9.35995      2.17409        -0.018278     -0.004807      0.012602
     -4.97098     10.59490     12.72122        -0.002858      0.006447     -0.004006
      8.83865      2.68587      2.89741         0.005826      0.021266     -0.001380
      4.86538      5.41538      7.03515        -0.020210     -0.010091      0.015630
      5.01415      3.04055      3.19374        -0.012251      0.025036     -0.000396
      1.81963      8.94102     11.40181        -0.016888      0.028981      0.005256
     -0.05146     10.38321      7.70439        -0.040766     -0.007263     -0.013694
      8.75187      4.96662      6.31535        -0.028782      0.017621     -0.028531
      0.00102      2.37942     12.48013        -0.043074     -0.005142     -0.009619
      2.07962      1.08739      1.42049         0.007801      0.022668     -0.011608
      7.28947      6.15738      2.23515         0.014285     -0.056103     -0.015100
     11.43488      3.69208      2.25851         0.031302     -0.000045     -0.020640
     -2.50307     11.75032     11.91234        -0.006872      0.001228     -0.000859
     -2.18146      4.18133     12.18682         0.001745      0.009032      0.007838
     11.07602      4.22216      7.43867        -0.009862      0.021662      0.004432
      4.47958      7.88782      7.23285         0.038066     -0.037069     -0.024695
      4.76812      0.22679      7.32695        -0.003553     -0.027141      0.012869
      4.18729      8.11733     12.35376        -0.004024      0.013789      0.006643
      4.82940      7.87040      2.25132         0.046538      0.073971     -0.018781
      4.26150      0.33143      2.42363        -0.007931      0.010397     -0.005310
     -4.26343      7.66566      6.92247         0.002566     -0.034589     -0.014423
      1.96268      3.83118     11.94720        -0.018208     -0.010500     -0.008954
      2.58237      3.77830      2.35913        -0.012156     -0.005310     -0.045846
      2.49061     11.64787     12.11630        -0.055118     -0.012632     -0.021135
      9.20352      7.81786      2.42017        -0.021276     -0.005026     -0.001603
      1.98986     11.66235      7.12249        -0.002255     -0.000483     -0.000809
      2.42037      4.11005      7.57298         0.018998     -0.016956     -0.012837
     -4.51710      8.16362     12.28992         0.000270      0.000717     -0.009059
      9.28857      0.23064      2.54131        -0.000645      0.041153      0.003201
     -0.04684      2.77849      2.11384         0.050272      0.024810     -0.004783
     -0.18274     10.94155     11.70223         0.082130      0.000439      0.029598
     -2.31489      6.58072     11.62488        -0.030650      0.037769     -0.008866
      0.06388      4.90659      7.64284        -0.039070      0.005821     -0.015894
      2.18350      9.32074      7.84314        -0.049246      0.075711      0.009964
      4.60905      2.60121      6.73008         0.010343     -0.007849      0.020416
      6.94230      9.04947     12.35868        -0.022038      0.004756      0.009038
      4.52431     10.30951      2.02055         0.042567     -0.059878      0.034827
      2.34410      1.57722     12.77237        -0.017326      0.018757      0.007006
      9.59269      5.48295      3.08667         0.016303      0.023190      0.026022
      6.77721      7.00198      6.87765         0.044311     -0.020557      0.021915
      6.96520      1.02569      2.79265         0.000468      0.016753     -0.002291
     -2.53064      9.47028      7.67081         0.002473      0.005691      0.004521
      2.34455      6.39678     11.79434        -0.003538      0.009251      0.005493
      4.43643      5.55053      2.75424         0.011791     -0.033561      0.032104
     11.09412      1.49050     12.48908        -0.001270      0.011814      0.005772
     -4.37752     10.50759      2.03278        -0.012469      0.029971     -0.010807
      9.23950      2.45077      6.92750         0.014643      0.010676      0.009777
     -1.56154      2.92700      0.13848         0.018505      0.007962      0.012105
     -1.66602     11.02629      9.70946         0.010666     -0.007348      0.004213
     -1.55841      4.90812      9.88466         0.007077      0.003581      0.044292
      3.52575      7.69269      9.83819        -0.015757      0.001105      0.028014
      5.20980      0.85565      4.97808         0.005961      0.018107      0.015993
      5.47676      8.94611      0.12710        -0.016256      0.040657      0.083204
     -3.12118     11.59090      0.14757        -0.007962      0.006426     -0.007340
     10.53545      3.52584      4.95927         0.006393     -0.006390     -0.012669
      5.02026      6.95749      5.04123         0.029603     -0.039770      0.018674
     -3.70167      8.03411      9.52153        -0.020436     -0.002793     -0.024687
      1.47947      4.98122      9.68631        -0.018078      0.038549      0.000223
      3.36624      4.30765      4.84635        -0.007793     -0.035117     -0.054493
     10.14458      0.10468     14.36582         0.037020     -0.011410     -0.004995
      8.38577      8.92588     14.40106        -0.001390      0.016700     -0.016791
      8.49586      1.00392      4.75132        -0.005275      0.020340      0.035699
      1.53314     11.10644      9.51629        -0.016850      0.001853      0.049025
      1.42525      3.32912     14.32391        -0.011468      0.040515      0.020203
      7.97013      6.89626      4.43392        -0.011181     -0.008851      0.029829
 -----------------------------------------------------------------------------------
    total drift:                                0.063452     -0.511764     -0.127362


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.01037126 eV

  energy  without entropy=    -1007.01037126  energy(sigma->0) =    -1007.01037126
 
 d Force = 0.2403502E-03[-0.185E-03, 0.665E-03]  d Energy = 0.2572004E-03-0.169E-04
 d Force = 0.1740996E+01[ 0.174E+01, 0.174E+01]  d Ewald  = 0.1658952E+01 0.820E-01


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


    POTLOK:  cpu time      2.4060: real time      2.4210


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


 stress matrix after NEB project (eV)
     -0.59342      0.04917      0.48614
      0.04626     -1.26031     -0.06177
      0.48878     -0.06154     -1.17002
  FORCES: max atom, RMS     0.106755    0.045433
  FORCE total and by dimension    0.474339    0.092254
  Stress total and by dimension    1.948551    1.260308


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


    WAVPRE:  cpu time      0.0197: real time      0.0199
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45374.82 KBytes
  max/ min on nodes  :       1645.52        979.04

    ORTHCH:  cpu time      0.1701: real time      0.1708
    POTLOK:  cpu time      2.3168: real time      2.3232
    EDDIAG:  cpu time      0.5515: real time      0.5528
     LOOP+:  cpu time     80.0455: real time     80.2669


--------------------------------------- Ionic step       15  -------------------------------------------




--------------------------------------- Iteration     15(   1)  ---------------------------------------


    TRIAL :  cpu time      3.1050: real time      3.1141
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1126: real time      3.1217

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.2721130E-03  (-0.1655296E-01)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1633727 magnetization       0.6363607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.68698675
  Ewald energy   TEWEN  =     -3163.75670998
  -Hartree energ DENC   =    -66290.84477025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.22432977
  PAW double counting   =     84483.81594171   -91920.74859623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.66466952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01064614 eV

  energy without entropy =    -1007.01064614  energy(sigma->0) =    -1007.01064614


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




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


    TRIAL :  cpu time      3.2707: real time      3.2800
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2716: real time      3.2814

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.4462922E-03  (-0.4462920E-03)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1633727 magnetization       0.6363607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.68698675
  Ewald energy   TEWEN  =     -3163.75670998
  -Hartree energ DENC   =    -66290.84477025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.22432977
  PAW double counting   =     84483.81594171   -91920.74859623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.66511581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01109243 eV

  energy without entropy =    -1007.01109243  energy(sigma->0) =    -1007.01109243


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




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


    TRIAL :  cpu time      3.1549: real time      3.1638
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1563: real time      3.1653

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.2734871E-04  (-0.2734918E-04)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1633727 magnetization       0.6363607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.68698675
  Ewald energy   TEWEN  =     -3163.75670998
  -Hartree energ DENC   =    -66290.84477025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.22432977
  PAW double counting   =     84483.81594171   -91920.74859623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.66514316
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01111978 eV

  energy without entropy =    -1007.01111978  energy(sigma->0) =    -1007.01111978


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




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


    TRIAL :  cpu time      2.1617: real time      2.1678
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1627: real time      2.1690

 eigenvalue-minimisations  :  1930
 total energy-change (2. order) :-0.1949098E-05  (-0.1949370E-05)
 number of electron     771.0000009 magnetization       1.0000001
 augmentation part      164.1633727 magnetization       0.6363607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.68698675
  Ewald energy   TEWEN  =     -3163.75670998
  -Hartree energ DENC   =    -66290.84477025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.22432977
  PAW double counting   =     84483.81594171   -91920.74859623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.66514511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01112173 eV

  energy without entropy =    -1007.01112173  energy(sigma->0) =    -1007.01112173


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      1.8777: real time      1.8831
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      2.0304: real time      2.0363

 eigenvalue-minimisations  :  1390
 total energy-change (2. order) :-0.4294852E-06  (-0.4295665E-06)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1588780 magnetization       0.6364458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.68698675
  Ewald energy   TEWEN  =     -3163.75670998
  -Hartree energ DENC   =    -66290.84477025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.22432977
  PAW double counting   =     84483.81594171   -91920.74859623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.66514554
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01112216 eV

  energy without entropy =    -1007.01112216  energy(sigma->0) =    -1007.01112216


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4576
    SETDIJ:  cpu time      1.8034: real time      1.8082
    TRIAL :  cpu time      1.9043: real time      1.9100
    CORREC:  cpu time      3.2088: real time      3.2182
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.5260: real time      7.5479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7831446E-04  (-0.7118023E-05)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1597396 magnetization       0.6364727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.68698675
  Ewald energy   TEWEN  =     -3163.75670998
  -Hartree energ DENC   =    -66288.62233777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.08710122
  PAW double counting   =     84489.30736827   -91926.24034574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.74994819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01104385 eV

  energy without entropy =    -1007.01104385  energy(sigma->0) =    -1007.01104385


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4576
    SETDIJ:  cpu time      1.8985: real time      1.9037
    TRIAL :  cpu time      1.9833: real time      1.9892
    CORREC:  cpu time      2.8459: real time      2.8539
    CHARGE:  cpu time      0.1749: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      7.3598: real time      7.3809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9782714E-05  ( 0.1624836E-03)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1610372 magnetization       0.6364816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.68698675
  Ewald energy   TEWEN  =     -3163.75670998
  -Hartree energ DENC   =    -66288.80931834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.09684909
  PAW double counting   =     84489.21998434   -91926.21358211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.51210499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01105363 eV

  energy without entropy =    -1007.01105363  energy(sigma->0) =    -1007.01105363


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4882: real time      0.4896
    SETDIJ:  cpu time      1.8561: real time      1.8612
    TRIAL :  cpu time      1.8811: real time      1.8864
    CORREC:  cpu time      3.3195: real time      3.3290
    CHARGE:  cpu time      0.1561: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.7022: real time      7.7242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3294030E-04  (-0.4374571E-05)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1615536 magnetization       0.6364584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.68698675
  Ewald energy   TEWEN  =     -3163.75670998
  -Hartree energ DENC   =    -66289.22654702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.12769311
  PAW double counting   =     84488.01909225   -91924.97341211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.16503117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01108657 eV

  energy without entropy =    -1007.01108657  energy(sigma->0) =    -1007.01108657


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4652
    SETDIJ:  cpu time      1.8728: real time      1.8780
    TRIAL :  cpu time      1.9300: real time      1.9357
    CORREC:  cpu time      3.2726: real time      3.2818
    EDDIAG:  cpu time      0.5002: real time      0.5018
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      8.1916: real time      8.2152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4412577E-05  (-0.2312404E-05)
 number of electron     771.0000009 magnetization       1.0000002
 augmentation part      164.1622401 magnetization       0.6364502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.68698675
  Ewald energy   TEWEN  =     -3163.75670998
  -Hartree energ DENC   =    -66289.32989242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.13567493
  PAW double counting   =     84487.65035327   -91924.58915271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.08519243
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01109098 eV

  energy without entropy =    -1007.01109098  energy(sigma->0) =    -1007.01109098


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


  average scaling for gradient   0.7750


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.0573       2 -53.7849       3 -54.1754       4 -54.1691       5 -53.1769
       6 -51.7995       7 -52.3324       8 -51.8324       9 -51.6410      10-106.0165
      11-105.8747      12-105.3489      13-105.9463      14-105.5655      15-106.0875
      16-104.7029      17-105.2821      18-105.2594      19-105.7752      20-105.6360
      21-105.4440      22-104.8718      23-105.5091      24 -84.8744      25 -85.4808
      26 -85.1539      27 -86.0025      28 -85.4921      29 -84.1975      30 -85.0726
      31 -85.1350      32 -85.9858      33 -85.5778      34 -84.9047      35 -84.7532
      36 -84.9915      37 -85.4691      38-125.3052      39-125.4919      40-126.1724
      41-123.5038      42-125.2447      43-126.7886      44-125.1648      45-125.6289
      46-125.2891      47-125.5259      48-124.7307      49-124.2696      50-123.9308
      51-126.7886      52-123.5532      53-125.6068      54-125.3363      55-124.6349
      56-125.0321      57-125.6009      58-125.3349      59-123.4311      60-124.6367
      61-126.6885      62-123.7842      63-126.3706      64-125.4000      65-123.5240
      66-126.2684      67-124.2170      68-125.2405      69-125.1728      70-126.6900
      71-125.1925      72-125.0747      73-125.6686      74-125.0960      75-125.4993
      76-125.2932      77-124.9912      78-125.7755      79-125.8599      80-125.0434
      81-125.7004      82-125.6904      83-125.1992      84-124.5319      85-125.5796
      86-125.1107      87-124.9438      88-125.9483      89-125.2472      90-125.2979
      91-125.0223      92-125.2883      93-126.5521      94-125.0879      95-123.6838
      96-125.9080      97-125.5521      98-125.3534      99-123.5513     100-124.3700
     101-123.6945     102-126.2353     103-124.0341     104-125.3653     105-125.2776
     106-126.6171     107-125.8762     108-125.5266     109-125.5436
 
 
 
 E-fermi :  -1.5456     XC(G=0):  -6.4941     alpha+bet : -5.9267

 Fermi energy:        -1.5456008208

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1235      1.00000
      2    -140.1159      1.00000
      3    -139.7334      1.00000
      4    -139.1060      1.00000
      5    -138.2670      1.00000
      6    -137.7644      1.00000
      7    -137.7386      1.00000
      8    -137.5739      1.00000
      9    -118.1222      1.00000
     10    -106.9128      1.00000
     11    -106.8403      1.00000
     12    -106.7705      1.00000
     13    -106.6981      1.00000
     14    -106.5970      1.00000
     15    -106.4620      1.00000
     16    -106.3879      1.00000
     17    -106.3348      1.00000
     18    -106.2682      1.00000
     19    -106.1690      1.00000
     20    -106.1074      1.00000
     21    -106.0824      1.00000
     22    -105.6971      1.00000
     23    -105.5267      1.00000
     24     -94.3751      1.00000
     25     -94.3648      1.00000
     26     -94.3567      1.00000
     27     -94.3504      1.00000
     28     -94.2914      1.00000
     29     -94.2865      1.00000
     30     -93.9712      1.00000
     31     -93.9658      1.00000
     32     -93.9133      1.00000
     33     -93.4101      1.00000
     34     -93.3162      1.00000
     35     -93.2126      1.00000
     36     -92.5278      1.00000
     37     -92.4665      1.00000
     38     -92.4478      1.00000
     39     -92.0098      1.00000
     40     -91.9977      1.00000
     41     -91.9691      1.00000
     42     -91.9579      1.00000
     43     -91.9374      1.00000
     44     -91.9265      1.00000
     45     -91.8306      1.00000
     46     -91.7702      1.00000
     47     -91.7631      1.00000
     48     -74.6201      1.00000
     49     -74.1205      1.00000
     50     -73.1347      1.00000
     51     -66.6521      1.00000
     52     -66.6414      1.00000
     53     -66.6306      1.00000
     54     -66.5811      1.00000
     55     -66.5680      1.00000
     56     -66.5590      1.00000
     57     -66.5121      1.00000
     58     -66.5049      1.00000
     59     -66.4825      1.00000
     60     -66.4414      1.00000
     61     -66.4296      1.00000
     62     -66.4103      1.00000
     63     -66.3514      1.00000
     64     -66.3286      1.00000
     65     -66.2986      1.00000
     66     -66.2195      1.00000
     67     -66.1904      1.00000
     68     -66.1589      1.00000
     69     -66.1424      1.00000
     70     -66.1201      1.00000
     71     -66.0940      1.00000
     72     -66.0888      1.00000
     73     -66.0624      1.00000
     74     -66.0321      1.00000
     75     -66.0271      1.00000
     76     -66.0053      1.00000
     77     -65.9578      1.00000
     78     -65.9366      1.00000
     79     -65.9016      1.00000
     80     -65.8678      1.00000
     81     -65.8569      1.00000
     82     -65.8354      1.00000
     83     -65.8347      1.00000
     84     -65.8228      1.00000
     85     -65.8028      1.00000
     86     -65.7747      1.00000
     87     -65.4749      1.00000
     88     -65.4121      1.00000
     89     -65.3875      1.00000
     90     -65.2955      1.00000
     91     -65.2548      1.00000
     92     -65.2130      1.00000
     93     -25.5976      1.00000
     94     -25.2683      1.00000
     95     -24.9491      1.00000
     96     -24.9110      1.00000
     97     -24.8765      1.00000
     98     -24.8458      1.00000
     99     -24.5875      1.00000
    100     -24.4211      1.00000
    101     -24.3535      1.00000
    102     -24.2695      1.00000
    103     -24.1967      1.00000
    104     -24.1733      1.00000
    105     -24.1414      1.00000
    106     -23.8531      1.00000
    107     -23.5771      1.00000
    108     -23.2619      1.00000
    109     -23.2306      1.00000
    110     -23.0931      1.00000
    111     -23.0207      1.00000
    112     -22.8450      1.00000
    113     -22.8384      1.00000
    114     -22.7963      1.00000
    115     -22.6093      1.00000
    116     -22.5347      1.00000
    117     -22.5184      1.00000
    118     -22.4275      1.00000
    119     -22.4066      1.00000
    120     -22.3965      1.00000
    121     -22.3576      1.00000
    122     -22.2701      1.00000
    123     -22.2539      1.00000
    124     -22.2283      1.00000
    125     -22.2010      1.00000
    126     -22.1828      1.00000
    127     -22.1696      1.00000
    128     -21.9969      1.00000
    129     -21.9877      1.00000
    130     -21.9581      1.00000
    131     -21.9469      1.00000
    132     -21.9295      1.00000
    133     -21.9271      1.00000
    134     -21.9060      1.00000
    135     -21.8763      1.00000
    136     -21.8632      1.00000
    137     -21.8615      1.00000
    138     -21.8198      1.00000
    139     -21.8058      1.00000
    140     -21.7927      1.00000
    141     -21.7662      1.00000
    142     -21.7483      1.00000
    143     -21.7263      1.00000
    144     -21.7154      1.00000
    145     -21.6969      1.00000
    146     -21.6757      1.00000
    147     -21.6630      1.00000
    148     -21.6233      1.00000
    149     -21.3186      1.00000
    150     -21.2344      1.00000
    151     -21.1779      1.00000
    152     -21.0760      1.00000
    153     -20.9407      1.00000
    154     -20.6834      1.00000
    155     -20.5207      1.00000
    156     -20.4062      1.00000
    157     -20.3934      1.00000
    158     -20.2408      1.00000
    159     -20.0138      1.00000
    160     -19.9030      1.00000
    161     -19.7853      1.00000
    162     -19.7482      1.00000
    163     -19.6691      1.00000
    164     -19.5364      1.00000
    165     -14.0176      1.00000
    166     -13.2228      1.00000
    167     -13.1531      1.00000
    168     -12.9295      1.00000
    169     -12.6544      1.00000
    170     -12.4400      1.00000
    171     -12.1282      1.00000
    172     -12.0421      1.00000
    173     -11.8263      1.00000
    174     -11.8016      1.00000
    175     -11.7343      1.00000
    176     -11.5001      1.00000
    177     -11.4176      1.00000
    178     -11.1051      1.00000
    179     -10.8781      1.00000
    180     -10.7232      1.00000
    181     -10.6728      1.00000
    182     -10.6346      1.00000
    183     -10.5193      1.00000
    184     -10.3625      1.00000
    185     -10.2133      1.00000
    186     -10.1656      1.00000
    187     -10.0462      1.00000
    188     -10.0356      1.00000
    189     -10.0047      1.00000
    190      -9.8702      1.00000
    191      -9.8080      1.00000
    192      -9.7742      1.00000
    193      -9.6410      1.00000
    194      -9.5779      1.00000
    195      -9.5008      1.00000
    196      -9.3648      1.00000
    197      -9.3511      1.00000
    198      -9.2852      1.00000
    199      -9.2035      1.00000
    200      -9.1910      1.00000
    201      -9.1258      1.00000
    202      -9.0796      1.00000
    203      -9.0125      1.00000
    204      -9.0054      1.00000
    205      -8.9539      1.00000
    206      -8.9296      1.00000
    207      -8.8726      1.00000
    208      -8.8547      1.00000
    209      -8.8254      1.00000
    210      -8.8208      1.00000
    211      -8.7383      1.00000
    212      -8.7174      1.00000
    213      -8.6338      1.00000
    214      -8.5261      1.00000
    215      -8.5255      1.00000
    216      -8.4534      1.00000
    217      -8.4043      1.00000
    218      -8.3253      1.00000
    219      -8.3182      1.00000
    220      -8.2506      1.00000
    221      -8.2012      1.00000
    222      -8.1309      1.00000
    223      -8.0416      1.00000
    224      -7.9639      1.00000
    225      -7.8061      1.00000
    226      -7.6528      1.00000
    227      -7.5401      1.00000
    228      -7.5151      1.00000
    229      -7.4031      1.00000
    230      -7.3243      1.00000
    231      -7.3032      1.00000
    232      -7.2368      1.00000
    233      -7.1215      1.00000
    234      -7.1080      1.00000
    235      -7.0425      1.00000
    236      -6.9402      1.00000
    237      -6.9147      1.00000
    238      -6.8401      1.00000
    239      -6.8348      1.00000
    240      -6.7674      1.00000
    241      -6.6868      1.00000
    242      -6.6330      1.00000
    243      -6.5909      1.00000
    244      -6.5596      1.00000
    245      -6.5533      1.00000
    246      -6.5340      1.00000
    247      -6.5094      1.00000
    248      -6.4781      1.00000
    249      -6.4559      1.00000
    250      -6.4466      1.00000
    251      -6.4229      1.00000
    252      -6.4046      1.00000
    253      -6.3791      1.00000
    254      -6.3603      1.00000
    255      -6.3365      1.00000
    256      -6.3277      1.00000
    257      -6.2874      1.00000
    258      -6.2649      1.00000
    259      -6.2385      1.00000
    260      -6.1951      1.00000
    261      -6.1819      1.00000
    262      -6.1108      1.00000
    263      -6.0818      1.00000
    264      -6.0677      1.00000
    265      -6.0140      1.00000
    266      -5.9717      1.00000
    267      -5.9406      1.00000
    268      -5.9135      1.00000
    269      -5.8384      1.00000
    270      -5.8277      1.00000
    271      -5.8149      1.00000
    272      -5.7966      1.00000
    273      -5.7789      1.00000
    274      -5.7538      1.00000
    275      -5.7209      1.00000
    276      -5.6986      1.00000
    277      -5.6699      1.00000
    278      -5.6021      1.00000
    279      -5.4923      1.00000
    280      -5.4634      1.00000
    281      -5.4282      1.00000
    282      -5.4226      1.00000
    283      -5.4094      1.00000
    284      -5.3533      1.00000
    285      -5.3279      1.00000
    286      -5.3100      1.00000
    287      -5.2683      1.00000
    288      -5.2437      1.00000
    289      -5.2170      1.00000
    290      -5.2083      1.00000
    291      -5.1782      1.00000
    292      -5.1535      1.00000
    293      -5.1169      1.00000
    294      -5.0960      1.00000
    295      -5.0748      1.00000
    296      -5.0630      1.00000
    297      -5.0440      1.00000
    298      -5.0332      1.00000
    299      -5.0287      1.00000
    300      -5.0214      1.00000
    301      -5.0089      1.00000
    302      -4.9821      1.00000
    303      -4.9668      1.00000
    304      -4.9129      1.00000
    305      -4.8956      1.00000
    306      -4.8792      1.00000
    307      -4.8443      1.00000
    308      -4.7906      1.00000
    309      -4.7506      1.00000
    310      -4.7443      1.00000
    311      -4.6765      1.00000
    312      -4.6639      1.00000
    313      -4.6261      1.00000
    314      -4.6030      1.00000
    315      -4.5574      1.00000
    316      -4.5184      1.00000
    317      -4.5046      1.00000
    318      -4.4918      1.00000
    319      -4.4555      1.00000
    320      -4.4434      1.00000
    321      -4.4170      1.00000
    322      -4.3964      1.00000
    323      -4.3679      1.00000
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    325      -4.3117      1.00000
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    327      -4.2608      1.00000
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    347      -3.8032      1.00000
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    386      -1.8567      1.00000
    387       1.8819      0.00000
    388       3.2898      0.00000
    389       3.8115      0.00000
    390       4.1084      0.00000
    391       4.1705      0.00000
    392       4.5863      0.00000
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    504       8.9647      0.00000
    505       9.0168      0.00000
    506       9.0245      0.00000
    507       9.0441      0.00000
    508       9.0599      0.00000
    509       9.1355      0.00000
    510       9.1715      0.00000
    511       9.1945      0.00000
    512       9.2133      0.00000
    513       9.2350      0.00000
    514       9.2781      0.00000
    515       9.3169      0.00000
    516       9.3326      0.00000
    517       9.3529      0.00000
    518       9.3926      0.00000
    519       9.4075      0.00000
    520       9.4845      0.00000
 Fermi energy:        -1.5456008208

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1235      1.00000
      2    -140.1159      1.00000
      3    -139.7334      1.00000
      4    -139.1052      1.00000
      5    -138.2670      1.00000
      6    -137.7644      1.00000
      7    -137.7386      1.00000
      8    -137.5739      1.00000
      9    -116.8558      1.00000
     10    -106.9128      1.00000
     11    -106.8403      1.00000
     12    -106.7705      1.00000
     13    -106.6980      1.00000
     14    -106.5970      1.00000
     15    -106.4620      1.00000
     16    -106.3878      1.00000
     17    -106.3348      1.00000
     18    -106.2682      1.00000
     19    -106.1690      1.00000
     20    -106.1074      1.00000
     21    -106.0824      1.00000
     22    -105.6969      1.00000
     23    -105.5267      1.00000
     24     -94.3751      1.00000
     25     -94.3648      1.00000
     26     -94.3567      1.00000
     27     -94.3504      1.00000
     28     -94.2914      1.00000
     29     -94.2865      1.00000
     30     -93.9712      1.00000
     31     -93.9658      1.00000
     32     -93.9133      1.00000
     33     -93.4096      1.00000
     34     -93.3154      1.00000
     35     -93.2107      1.00000
     36     -92.5279      1.00000
     37     -92.4665      1.00000
     38     -92.4477      1.00000
     39     -92.0098      1.00000
     40     -91.9977      1.00000
     41     -91.9691      1.00000
     42     -91.9579      1.00000
     43     -91.9374      1.00000
     44     -91.9264      1.00000
     45     -91.8306      1.00000
     46     -91.7702      1.00000
     47     -91.7631      1.00000
     48     -72.7997      1.00000
     49     -72.7417      1.00000
     50     -72.6989      1.00000
     51     -66.6521      1.00000
     52     -66.6414      1.00000
     53     -66.6306      1.00000
     54     -66.5811      1.00000
     55     -66.5680      1.00000
     56     -66.5590      1.00000
     57     -66.5120      1.00000
     58     -66.5049      1.00000
     59     -66.4825      1.00000
     60     -66.4414      1.00000
     61     -66.4296      1.00000
     62     -66.4103      1.00000
     63     -66.3514      1.00000
     64     -66.3286      1.00000
     65     -66.2986      1.00000
     66     -66.2195      1.00000
     67     -66.1904      1.00000
     68     -66.1589      1.00000
     69     -66.1423      1.00000
     70     -66.1201      1.00000
     71     -66.0940      1.00000
     72     -66.0886      1.00000
     73     -66.0624      1.00000
     74     -66.0321      1.00000
     75     -66.0271      1.00000
     76     -66.0053      1.00000
     77     -65.9578      1.00000
     78     -65.9366      1.00000
     79     -65.9016      1.00000
     80     -65.8678      1.00000
     81     -65.8569      1.00000
     82     -65.8354      1.00000
     83     -65.8346      1.00000
     84     -65.8228      1.00000
     85     -65.8029      1.00000
     86     -65.7747      1.00000
     87     -65.4741      1.00000
     88     -65.4120      1.00000
     89     -65.3874      1.00000
     90     -65.2955      1.00000
     91     -65.2548      1.00000
     92     -65.2130      1.00000
     93     -25.5976      1.00000
     94     -25.2683      1.00000
     95     -24.9491      1.00000
     96     -24.9108      1.00000
     97     -24.8726      1.00000
     98     -24.8453      1.00000
     99     -24.5875      1.00000
    100     -24.4210      1.00000
    101     -24.3531      1.00000
    102     -24.2694      1.00000
    103     -24.1942      1.00000
    104     -24.1495      1.00000
    105     -24.1087      1.00000
    106     -23.8530      1.00000
    107     -23.5504      1.00000
    108     -23.2617      1.00000
    109     -23.2305      1.00000
    110     -23.0929      1.00000
    111     -22.9825      1.00000
    112     -22.8449      1.00000
    113     -22.8381      1.00000
    114     -22.7962      1.00000
    115     -22.6092      1.00000
    116     -22.5346      1.00000
    117     -22.5184      1.00000
    118     -22.4073      1.00000
    119     -22.3974      1.00000
    120     -22.3751      1.00000
    121     -22.3512      1.00000
    122     -22.2693      1.00000
    123     -22.2519      1.00000
    124     -22.2273      1.00000
    125     -22.1988      1.00000
    126     -22.1828      1.00000
    127     -22.1694      1.00000
    128     -21.9877      1.00000
    129     -21.9714      1.00000
    130     -21.9556      1.00000
    131     -21.9395      1.00000
    132     -21.9279      1.00000
    133     -21.9113      1.00000
    134     -21.8818      1.00000
    135     -21.8746      1.00000
    136     -21.8628      1.00000
    137     -21.8593      1.00000
    138     -21.8182      1.00000
    139     -21.8055      1.00000
    140     -21.7826      1.00000
    141     -21.7654      1.00000
    142     -21.7483      1.00000
    143     -21.7260      1.00000
    144     -21.7135      1.00000
    145     -21.6968      1.00000
    146     -21.6753      1.00000
    147     -21.6600      1.00000
    148     -21.6231      1.00000
    149     -21.2441      1.00000
    150     -21.2119      1.00000
    151     -21.1171      1.00000
    152     -21.0564      1.00000
    153     -20.8358      1.00000
    154     -20.6827      1.00000
    155     -20.5193      1.00000
    156     -20.4057      1.00000
    157     -20.3902      1.00000
    158     -20.2408      1.00000
    159     -20.0138      1.00000
    160     -19.9024      1.00000
    161     -19.7839      1.00000
    162     -19.7475      1.00000
    163     -19.6685      1.00000
    164     -19.5356      1.00000
    165     -14.0176      1.00000
    166     -13.2228      1.00000
    167     -13.1531      1.00000
    168     -12.9295      1.00000
    169     -12.6515      1.00000
    170     -12.4382      1.00000
    171     -12.1281      1.00000
    172     -12.0420      1.00000
    173     -11.8245      1.00000
    174     -11.8015      1.00000
    175     -11.7339      1.00000
    176     -11.4993      1.00000
    177     -11.4146      1.00000
    178     -11.0813      1.00000
    179     -10.8671      1.00000
    180     -10.7225      1.00000
    181     -10.6706      1.00000
    182     -10.6212      1.00000
    183     -10.5117      1.00000
    184     -10.3620      1.00000
    185     -10.2131      1.00000
    186     -10.1650      1.00000
    187     -10.0439      1.00000
    188     -10.0323      1.00000
    189     -10.0027      1.00000
    190      -9.8682      1.00000
    191      -9.8065      1.00000
    192      -9.7723      1.00000
    193      -9.6359      1.00000
    194      -9.5749      1.00000
    195      -9.5002      1.00000
    196      -9.3637      1.00000
    197      -9.3466      1.00000
    198      -9.2704      1.00000
    199      -9.1978      1.00000
    200      -9.1831      1.00000
    201      -9.1227      1.00000
    202      -9.0739      1.00000
    203      -9.0116      1.00000
    204      -8.9922      1.00000
    205      -8.9522      1.00000
    206      -8.9219      1.00000
    207      -8.8710      1.00000
    208      -8.8540      1.00000
    209      -8.8229      1.00000
    210      -8.8189      1.00000
    211      -8.7370      1.00000
    212      -8.7110      1.00000
    213      -8.6319      1.00000
    214      -8.5251      1.00000
    215      -8.4989      1.00000
    216      -8.4512      1.00000
    217      -8.4032      1.00000
    218      -8.3153      1.00000
    219      -8.2705      1.00000
    220      -8.2230      1.00000
    221      -8.1526      1.00000
    222      -8.0567      1.00000
    223      -8.0081      1.00000
    224      -7.9147      1.00000
    225      -7.6937      1.00000
    226      -7.5988      1.00000
    227      -7.5151      1.00000
    228      -7.4987      1.00000
    229      -7.3246      1.00000
    230      -7.3097      1.00000
    231      -7.2682      1.00000
    232      -7.2351      1.00000
    233      -7.1152      1.00000
    234      -7.0862      1.00000
    235      -7.0191      1.00000
    236      -6.9339      1.00000
    237      -6.9115      1.00000
    238      -6.8356      1.00000
    239      -6.7826      1.00000
    240      -6.7499      1.00000
    241      -6.6805      1.00000
    242      -6.6228      1.00000
    243      -6.5853      1.00000
    244      -6.5572      1.00000
    245      -6.5427      1.00000
    246      -6.5327      1.00000
    247      -6.5000      1.00000
    248      -6.4579      1.00000
    249      -6.4511      1.00000
    250      -6.4296      1.00000
    251      -6.4034      1.00000
    252      -6.3923      1.00000
    253      -6.3589      1.00000
    254      -6.3507      1.00000
    255      -6.3305      1.00000
    256      -6.3053      1.00000
    257      -6.2682      1.00000
    258      -6.2365      1.00000
    259      -6.2004      1.00000
    260      -6.1898      1.00000
    261      -6.1664      1.00000
    262      -6.0979      1.00000
    263      -6.0789      1.00000
    264      -6.0576      1.00000
    265      -6.0009      1.00000
    266      -5.9543      1.00000
    267      -5.9368      1.00000
    268      -5.9100      1.00000
    269      -5.8355      1.00000
    270      -5.8266      1.00000
    271      -5.8047      1.00000
    272      -5.7776      1.00000
    273      -5.7559      1.00000
    274      -5.7212      1.00000
    275      -5.7046      1.00000
    276      -5.6925      1.00000
    277      -5.6626      1.00000
    278      -5.5072      1.00000
    279      -5.4674      1.00000
    280      -5.4619      1.00000
    281      -5.4272      1.00000
    282      -5.4130      1.00000
    283      -5.3681      1.00000
    284      -5.3334      1.00000
    285      -5.3168      1.00000
    286      -5.3060      1.00000
    287      -5.2503      1.00000
    288      -5.2361      1.00000
    289      -5.2051      1.00000
    290      -5.1971      1.00000
    291      -5.1575      1.00000
    292      -5.1391      1.00000
    293      -5.1042      1.00000
    294      -5.0756      1.00000
    295      -5.0711      1.00000
    296      -5.0611      1.00000
    297      -5.0403      1.00000
    298      -5.0320      1.00000
    299      -5.0252      1.00000
    300      -5.0102      1.00000
    301      -4.9900      1.00000
    302      -4.9637      1.00000
    303      -4.9458      1.00000
    304      -4.9076      1.00000
    305      -4.8848      1.00000
    306      -4.8338      1.00000
    307      -4.7992      1.00000
    308      -4.7568      1.00000
    309      -4.7040      1.00000
    310      -4.6796      1.00000
    311      -4.6654      1.00000
    312      -4.6298      1.00000
    313      -4.6000      1.00000
    314      -4.5318      1.00000
    315      -4.5236      1.00000
    316      -4.5045      1.00000
    317      -4.4897      1.00000
    318      -4.4582      1.00000
    319      -4.4480      1.00000
    320      -4.4347      1.00000
    321      -4.4036      1.00000
    322      -4.3606      1.00000
    323      -4.3243      1.00000
    324      -4.3093      1.00000
    325      -4.2731      1.00000
    326      -4.2577      1.00000
    327      -4.2464      1.00000
    328      -4.2321      1.00000
    329      -4.2213      1.00000
    330      -4.1502      1.00000
    331      -4.1420      1.00000
    332      -4.1057      1.00000
    333      -4.0763      1.00000
    334      -4.0641      1.00000
    335      -4.0468      1.00000
    336      -4.0426      1.00000
    337      -4.0044      1.00000
    338      -3.9961      1.00000
    339      -3.9781      1.00000
    340      -3.9348      1.00000
    341      -3.9254      1.00000
    342      -3.9023      1.00000
    343      -3.8850      1.00000
    344      -3.8439      1.00000
    345      -3.8198      1.00000
    346      -3.8072      1.00000
    347      -3.7522      1.00000
    348      -3.7435      1.00000
    349      -3.7058      1.00000
    350      -3.6631      1.00000
    351      -3.6478      1.00000
    352      -3.6295      1.00000
    353      -3.6024      1.00000
    354      -3.5631      1.00000
    355      -3.5618      1.00000
    356      -3.5418      1.00000
    357      -3.5079      1.00000
    358      -3.4679      1.00000
    359      -3.4436      1.00000
    360      -3.4021      1.00000
    361      -3.3507      1.00000
    362      -3.3471      1.00000
    363      -3.3145      1.00000
    364      -3.3052      1.00000
    365      -3.2988      1.00000
    366      -3.2506      1.00000
    367      -3.2092      1.00000
    368      -3.1379      1.00000
    369      -3.0254      1.00000
    370      -2.9760      1.00000
    371      -2.9287      1.00000
    372      -2.8363      1.00000
    373      -2.8271      1.00000
    374      -2.8116      1.00000
    375      -2.7212      1.00000
    376      -2.6913      1.00000
    377      -2.6547      1.00000
    378      -2.5328      1.00000
    379      -2.5188      1.00000
    380      -2.4968      1.00000
    381      -2.4333      1.00000
    382      -2.3177      1.00000
    383      -2.2222      1.00000
    384      -2.1226      1.00000
    385      -2.0933      1.00000
    386       0.0120      0.00000
    387       1.8995      0.00000
    388       3.3010      0.00000
    389       3.8320      0.00000
    390       4.1136      0.00000
    391       4.1831      0.00000
    392       4.6190      0.00000
    393       4.6772      0.00000
    394       4.8709      0.00000
    395       4.9046      0.00000
    396       4.9452      0.00000
    397       5.0129      0.00000
    398       5.1860      0.00000
    399       5.2948      0.00000
    400       5.4061      0.00000
    401       5.5087      0.00000
    402       5.5327      0.00000
    403       5.5715      0.00000
    404       5.6278      0.00000
    405       5.6358      0.00000
    406       5.6843      0.00000
    407       5.7644      0.00000
    408       5.8225      0.00000
    409       5.8575      0.00000
    410       6.0371      0.00000
    411       6.1050      0.00000
    412       6.2059      0.00000
    413       6.2687      0.00000
    414       6.3532      0.00000
    415       6.3737      0.00000
    416       6.3951      0.00000
    417       6.4331      0.00000
    418       6.4689      0.00000
    419       6.4925      0.00000
    420       6.5462      0.00000
    421       6.5640      0.00000
    422       6.6340      0.00000
    423       6.6829      0.00000
    424       6.7227      0.00000
    425       6.7405      0.00000
    426       6.7921      0.00000
    427       6.8019      0.00000
    428       6.8394      0.00000
    429       6.8677      0.00000
    430       6.8916      0.00000
    431       6.9167      0.00000
    432       6.9472      0.00000
    433       6.9809      0.00000
    434       6.9975      0.00000
    435       7.0207      0.00000
    436       7.0513      0.00000
    437       7.0918      0.00000
    438       7.1159      0.00000
    439       7.1735      0.00000
    440       7.1794      0.00000
    441       7.2010      0.00000
    442       7.2150      0.00000
    443       7.2645      0.00000
    444       7.2896      0.00000
    445       7.3119      0.00000
    446       7.3412      0.00000
    447       7.3585      0.00000
    448       7.3918      0.00000
    449       7.4246      0.00000
    450       7.4450      0.00000
    451       7.5188      0.00000
    452       7.5479      0.00000
    453       7.5511      0.00000
    454       7.5847      0.00000
    455       7.6097      0.00000
    456       7.6430      0.00000
    457       7.6663      0.00000
    458       7.6933      0.00000
    459       7.7311      0.00000
    460       7.7409      0.00000
    461       7.7502      0.00000
    462       7.7806      0.00000
    463       7.8043      0.00000
    464       7.8180      0.00000
    465       7.8302      0.00000
    466       7.8512      0.00000
    467       7.8994      0.00000
    468       7.9479      0.00000
    469       7.9509      0.00000
    470       7.9859      0.00000
    471       8.0142      0.00000
    472       8.0272      0.00000
    473       8.0449      0.00000
    474       8.0718      0.00000
    475       8.1029      0.00000
    476       8.1471      0.00000
    477       8.1774      0.00000
    478       8.1986      0.00000
    479       8.2334      0.00000
    480       8.2690      0.00000
    481       8.2778      0.00000
    482       8.3076      0.00000
    483       8.3169      0.00000
    484       8.3692      0.00000
    485       8.4035      0.00000
    486       8.4169      0.00000
    487       8.4624      0.00000
    488       8.4732      0.00000
    489       8.5380      0.00000
    490       8.5596      0.00000
    491       8.6021      0.00000
    492       8.6356      0.00000
    493       8.6531      0.00000
    494       8.6762      0.00000
    495       8.6907      0.00000
    496       8.7171      0.00000
    497       8.7505      0.00000
    498       8.7888      0.00000
    499       8.8188      0.00000
    500       8.8447      0.00000
    501       8.8799      0.00000
    502       8.9108      0.00000
    503       8.9160      0.00000
    504       8.9667      0.00000
    505       9.0189      0.00000
    506       9.0264      0.00000
    507       9.0464      0.00000
    508       9.0614      0.00000
    509       9.1373      0.00000
    510       9.1757      0.00000
    511       9.1979      0.00000
    512       9.2169      0.00000
    513       9.2378      0.00000
    514       9.2819      0.00000
    515       9.3188      0.00000
    516       9.3358      0.00000
    517       9.3570      0.00000
    518       9.3945      0.00000
    519       9.4112      0.00000
    520       9.4876      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
-79.634  16.905 -16.812   0.059   0.006  -0.018   0.051   0.006
 16.905   3.728  -6.520  -0.007  -0.002   0.001  -0.006  -0.002
-16.812  -6.520  15.655   0.016  -0.002   0.003   0.009  -0.004
  0.059  -0.007   0.016 -75.541  -0.294  -0.064 -65.830  -0.246
  0.006  -0.002  -0.002  -0.294 -76.338   0.233  -0.246 -66.498
 -0.018   0.001   0.003  -0.064   0.233 -76.268  -0.055   0.192
  0.051  -0.006   0.009 -65.830  -0.246  -0.055 -57.419  -0.207
  0.006  -0.002  -0.004  -0.246 -66.498   0.192  -0.207 -57.979
 -0.016   0.000   0.004  -0.055   0.192 -66.440  -0.048   0.158
  0.025  -0.011   0.004   7.045  -0.168  -0.024   3.724  -0.153
  0.008   0.003  -0.004  -0.168   6.598   0.152  -0.153   3.318
 -0.005   0.003  -0.003  -0.024   0.152   6.640  -0.021   0.141
 -0.069   0.009   0.005  -0.023   0.001   0.039  -0.022   0.001
 -0.314   0.073  -0.068   0.005   0.043   0.001   0.004   0.038
 -0.267   0.061  -0.070  -0.023   0.009   0.015  -0.019   0.008
  0.246  -0.069   0.092   0.001  -0.011   0.013   0.001  -0.011
 -0.388   0.088  -0.072  -0.044   0.004  -0.014  -0.038   0.004
  0.062  -0.002  -0.002   0.008  -0.005  -0.030   0.008  -0.004
  0.317  -0.042  -0.031  -0.007  -0.025  -0.005  -0.006  -0.023
  0.263  -0.039  -0.007   0.020  -0.003  -0.011   0.017  -0.004
 -0.261   0.048   0.034  -0.005   0.004  -0.012  -0.004   0.004
  0.393  -0.049  -0.052   0.029  -0.002   0.016   0.026  -0.002
 -0.052  -0.006  -0.011   0.009   0.006   0.020   0.011   0.006
 -0.296  -0.018  -0.057   0.007   0.009   0.006   0.008   0.005
 -0.240  -0.004  -0.054  -0.015  -0.003   0.004  -0.013  -0.003
  0.251   0.007   0.049   0.006   0.006   0.007   0.006   0.006
 -0.366  -0.027  -0.066  -0.015   0.000  -0.009  -0.010  -0.000
 -0.002  -0.000   0.005  -0.014  -0.013  -0.010  -0.015  -0.011
 -0.003   0.000   0.011  -0.006   0.007  -0.025  -0.002   0.005
  0.003  -0.000  -0.010  -0.002  -0.004   0.011  -0.005  -0.006
  0.003   0.000  -0.008   0.010   0.006   0.025   0.010   0.003
 -0.000   0.000   0.002   0.011   0.029  -0.032   0.009   0.027
  0.001   0.000  -0.001  -0.007  -0.034  -0.015  -0.003  -0.031
  0.006   0.000  -0.017   0.009  -0.003  -0.002   0.008  -0.003
  0.003   0.003   0.003   0.155   0.076   0.055   0.124   0.064
  0.002   0.003  -0.001  -0.040  -0.040   0.198  -0.029  -0.035
 -0.005  -0.004   0.002   0.085   0.095  -0.060   0.066   0.075
 -0.003  -0.004   0.000  -0.097   0.023  -0.083  -0.079   0.015
 -0.001   0.001  -0.005  -0.060  -0.257   0.205  -0.051  -0.211
 -0.004  -0.001   0.000  -0.013   0.247   0.006  -0.006   0.204
 -0.009  -0.008  -0.004  -0.035   0.019   0.094  -0.031   0.016
 pseudopotential strength for first ion, spin component:           2
-79.545  16.660 -16.632   0.056   0.009  -0.031   0.049   0.008
 16.660   3.727  -6.584  -0.005  -0.003   0.006  -0.004  -0.003
-16.632  -6.584  15.544   0.015   0.002  -0.005   0.008   0.001
  0.056  -0.005   0.015 -75.187   0.038  -0.017 -65.529   0.038
  0.009  -0.003   0.002   0.038 -75.113  -0.052   0.038 -65.455
 -0.031   0.006  -0.005  -0.017  -0.052 -75.144  -0.012  -0.045
  0.049  -0.004   0.008 -65.529   0.038  -0.012 -57.163   0.037
  0.008  -0.003   0.001   0.038 -65.455  -0.045   0.037 -57.093
 -0.027   0.005  -0.005  -0.012  -0.045 -65.476  -0.008  -0.038
  0.022  -0.013   0.003   7.384  -0.040  -0.033   4.015  -0.046
  0.013   0.004  -0.007  -0.040   7.306  -0.018  -0.046   3.926
 -0.019   0.001  -0.004  -0.033  -0.018   7.256  -0.034  -0.015
 -0.015   0.016  -0.017  -0.030  -0.005   0.035  -0.027  -0.004
  0.057   0.015  -0.013   0.007   0.044  -0.005   0.005   0.039
  0.044  -0.002   0.003  -0.019   0.015   0.013  -0.017   0.013
 -0.067   0.015  -0.021  -0.005  -0.028   0.009  -0.004  -0.024
  0.042   0.026  -0.020  -0.042   0.001  -0.021  -0.037   0.001
  0.034  -0.009  -0.032   0.017   0.003  -0.025   0.016   0.003
  0.009  -0.017  -0.127  -0.010  -0.026   0.003  -0.008  -0.024
 -0.012  -0.008  -0.072   0.015  -0.012  -0.010   0.013  -0.011
  0.036   0.004   0.085   0.003   0.023  -0.008   0.003   0.019
  0.044  -0.024  -0.174   0.026   0.001   0.023   0.024   0.001
 -0.050  -0.016   0.017  -0.002  -0.003   0.015   0.001  -0.002
 -0.064  -0.029   0.065   0.011   0.011  -0.003   0.012   0.006
 -0.014  -0.005   0.041  -0.008   0.009   0.002  -0.006   0.008
 -0.017  -0.003  -0.035  -0.003  -0.015   0.004  -0.002  -0.013
 -0.109  -0.043   0.080  -0.010  -0.004  -0.016  -0.005  -0.004
 -0.002   0.000   0.006   0.024   0.043   0.021   0.013   0.034
 -0.002   0.001   0.006   0.020  -0.033   0.072   0.020  -0.027
  0.003  -0.000  -0.007  -0.014   0.010  -0.033  -0.016   0.003
  0.002  -0.000  -0.006  -0.021  -0.044  -0.075  -0.013  -0.038
  0.000   0.000  -0.002  -0.033  -0.093   0.084  -0.026  -0.068
  0.001   0.001  -0.002   0.034   0.090   0.037   0.030   0.065
  0.005  -0.000  -0.017  -0.011   0.007  -0.004  -0.009   0.005
  0.004   0.003  -0.000  -0.019  -0.152  -0.054  -0.026  -0.136
  0.003  -0.001   0.003  -0.073   0.129  -0.219  -0.069   0.113
 -0.004  -0.002  -0.004   0.074  -0.002   0.108   0.066  -0.003
 -0.004  -0.002  -0.003   0.041   0.162   0.259   0.041   0.148
  0.000  -0.002   0.003   0.108   0.319  -0.295   0.098   0.283
 -0.003  -0.003   0.001  -0.154  -0.264  -0.126  -0.134  -0.242
 -0.008  -0.007  -0.004   0.014  -0.022   0.065   0.018  -0.020
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.008   0.005   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001   0.001
 -0.008   0.897   0.002  -0.032  -0.083   0.011   0.034   0.090  -0.010  -0.001  -0.002   0.000  -0.058  -0.128  -0.030   0.010
  0.005   0.002   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.001  -0.002
  0.001  -0.032  -0.001   2.704   0.476  -0.034  -0.751  -0.507   0.039   0.023   0.013  -0.001  -0.068  -0.050  -0.013   0.029
 -0.000  -0.083   0.000   0.476   3.989  -0.679  -0.507  -2.125   0.731   0.013   0.058  -0.019  -0.007   0.059  -0.002   0.013
 -0.001   0.011   0.000  -0.034  -0.679   3.840   0.039   0.731  -1.962  -0.001  -0.019   0.053   0.012  -0.007   0.012  -0.005
 -0.001   0.034   0.000  -0.751  -0.507   0.039   0.804   0.539  -0.044  -0.021  -0.014   0.001   0.074   0.054   0.014  -0.031
  0.000   0.090   0.000  -0.507  -2.125   0.731   0.539   2.270  -0.786  -0.014  -0.059   0.020   0.008  -0.064   0.002  -0.014
  0.001  -0.010  -0.000   0.039   0.731  -1.962  -0.044  -0.786   2.093   0.001   0.020  -0.053  -0.013   0.008  -0.013   0.006
 -0.000  -0.001  -0.000   0.023   0.013  -0.001  -0.021  -0.014   0.001   0.001   0.000  -0.000  -0.003  -0.001  -0.000   0.001
  0.000  -0.002   0.000   0.013   0.058  -0.019  -0.014  -0.059   0.020   0.000   0.002  -0.001  -0.001   0.002   0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.019   0.053   0.001   0.020  -0.053  -0.000  -0.001   0.001   0.000  -0.000   0.001   0.000
  0.000  -0.058  -0.000  -0.068  -0.007   0.012   0.074   0.008  -0.013  -0.003  -0.001   0.000   1.958   0.017   0.085  -0.183
 -0.001  -0.128   0.001  -0.050   0.059  -0.007   0.054  -0.064   0.008  -0.001   0.002  -0.000   0.017   2.016  -0.029   0.056
 -0.001  -0.030   0.001  -0.013  -0.002   0.012   0.014   0.002  -0.013  -0.000   0.000   0.001   0.085  -0.029   1.932   0.214
  0.001   0.010  -0.002   0.029   0.013  -0.005  -0.031  -0.014   0.006   0.001   0.000   0.000  -0.183   0.056   0.214   1.567
 -0.001  -0.180   0.001  -0.061   0.017   0.040   0.067  -0.018  -0.043  -0.002   0.001   0.001  -0.009  -0.016  -0.001  -0.010
 -0.001  -0.005   0.000   0.028   0.027  -0.007  -0.030  -0.030   0.008   0.001   0.001  -0.000  -0.048  -0.001  -0.010   0.014
 -0.002   0.047   0.000  -0.000  -0.038   0.023   0.000   0.042  -0.026   0.000  -0.001   0.001  -0.000  -0.052   0.005  -0.011
 -0.001   0.037   0.000  -0.012  -0.020   0.010   0.013   0.022  -0.011  -0.000  -0.001   0.000  -0.009   0.005  -0.045  -0.022
  0.001  -0.072  -0.000   0.020   0.015   0.008  -0.022  -0.016  -0.008   0.001   0.000   0.000   0.014  -0.013  -0.023  -0.008
 -0.002   0.061   0.000   0.014   0.004  -0.027  -0.016  -0.005   0.030   0.000   0.000  -0.001  -0.003   0.010   0.009  -0.002
 -0.000  -0.001  -0.000   0.003   0.004  -0.001  -0.004  -0.004   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.001   0.003
  0.000   0.006   0.000  -0.000  -0.005   0.003   0.000   0.005  -0.003  -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001
  0.000   0.004   0.000  -0.001  -0.002   0.001   0.002   0.003  -0.001  -0.000  -0.000   0.000  -0.001   0.001   0.003  -0.003
 -0.000  -0.008  -0.000   0.003   0.002   0.001  -0.003  -0.002  -0.001   0.000   0.000   0.000   0.003  -0.001  -0.003   0.008
  0.000   0.007   0.000   0.002   0.001  -0.003  -0.002  -0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001   0.000  -0.043  -0.033  -0.008   0.033   0.033   0.006  -0.001  -0.001  -0.000   0.003   0.000   0.000  -0.002
  0.001  -0.015  -0.000   0.021   0.036  -0.065  -0.018  -0.038   0.058   0.000   0.001  -0.001   0.002   0.002  -0.001   0.003
 -0.001   0.009   0.000  -0.029  -0.043   0.025   0.023   0.037  -0.025  -0.001  -0.001   0.001  -0.003   0.002   0.001  -0.004
 -0.000   0.005  -0.000   0.022   0.004   0.009  -0.016  -0.009  -0.010   0.000   0.000   0.000  -0.000   0.001   0.000  -0.004
 -0.000  -0.008  -0.000   0.023   0.109  -0.065  -0.022  -0.103   0.062   0.001   0.003  -0.002   0.000  -0.002   0.002   0.003
 -0.000  -0.004  -0.000  -0.008  -0.086   0.033   0.015   0.079  -0.032  -0.000  -0.002   0.001   0.002   0.003  -0.001   0.003
 -0.001   0.009   0.000  -0.004   0.007  -0.040   0.007  -0.008   0.032  -0.000   0.000  -0.001   0.002   0.001   0.000  -0.002
  0.000   0.000   0.000  -0.007  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.003   0.002  -0.007  -0.001  -0.003   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.005  -0.006   0.002   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000   0.004  -0.003  -0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002   0.010  -0.006  -0.002  -0.006   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.009   0.004   0.001   0.005  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.000  -0.007   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.002   0.044  -0.001  -0.018  -0.012  -0.001   0.019   0.013   0.002  -0.001  -0.000  -0.000   0.067  -0.009  -0.071   0.160
  0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.018   0.000   0.007   0.003  -0.002  -0.002  -0.001   0.000   0.001   0.001  -0.000  -0.013   0.007   0.018  -0.034
 -0.000  -0.012   0.000   0.003   0.005  -0.001  -0.001   0.009  -0.006   0.001   0.002  -0.001  -0.017   0.000   0.017  -0.039
 -0.000  -0.001  -0.000  -0.002  -0.001  -0.003   0.000  -0.005   0.012  -0.000  -0.001   0.002  -0.008  -0.002   0.005  -0.015
 -0.000   0.019  -0.000  -0.002  -0.001   0.000  -0.003  -0.002   0.001  -0.000  -0.000  -0.000   0.014  -0.008  -0.019   0.037
  0.000   0.013  -0.000  -0.001   0.009  -0.005  -0.002  -0.027   0.013  -0.000  -0.000  -0.000   0.018  -0.000  -0.019   0.042
  0.000   0.002  -0.000   0.000  -0.006   0.012   0.001   0.013  -0.024  -0.000  -0.000  -0.000   0.009   0.002  -0.006   0.016
 -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001
  0.000  -0.000   0.000   0.001   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.001  -0.001
 -0.000  -0.000   0.000  -0.000  -0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.067  -0.000  -0.013  -0.017  -0.008   0.014   0.018   0.009  -0.000  -0.001  -0.000   0.076  -0.017  -0.085   0.186
 -0.000  -0.009   0.000   0.007   0.000  -0.002  -0.008  -0.000   0.002   0.000   0.000  -0.000  -0.017   0.006   0.021  -0.044
 -0.000  -0.071   0.001   0.018   0.017   0.005  -0.019  -0.019  -0.006   0.001   0.001   0.000  -0.085   0.021   0.097  -0.211
  0.000   0.160  -0.001  -0.034  -0.039  -0.015   0.037   0.042   0.016  -0.001  -0.001  -0.001   0.186  -0.044  -0.211   0.462
  0.000   0.016   0.000   0.005  -0.005  -0.003  -0.005   0.005   0.003   0.000  -0.000  -0.000   0.011   0.000  -0.010   0.025
 -0.000  -0.010   0.000   0.002   0.003   0.001  -0.002  -0.003  -0.001   0.000   0.000   0.000  -0.018   0.004   0.014  -0.032
 -0.001   0.003  -0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000   0.004  -0.008  -0.003   0.009
 -0.001   0.012  -0.000  -0.002  -0.003  -0.002   0.003   0.003   0.002  -0.000  -0.000  -0.000   0.014  -0.003  -0.022   0.038
  0.001  -0.026   0.000   0.006   0.007   0.003  -0.006  -0.008  -0.003   0.000   0.000   0.000  -0.032   0.009   0.038  -0.085
 -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.002  -0.002  -0.001  -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   0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
  0.000  -0.001  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000   0.001  -0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.001   0.002
  0.000  -0.000   0.000   0.004   0.000  -0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
 -0.000   0.001  -0.000  -0.004  -0.003  -0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000   0.001  -0.000   0.001  -0.004  -0.003   0.001   0.001   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.001   0.002
  0.000   0.000   0.000  -0.001   0.005  -0.002   0.001   0.004  -0.003  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000   0.002  -0.001   0.004  -0.001  -0.003  -0.000   0.000   0.000   0.000  -0.002   0.000   0.002  -0.004
 -0.000  -0.001  -0.000  -0.001   0.000  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.002
  0.000   0.000   0.000  -0.002  -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.004  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.006  -0.004   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.005   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0047
    FORNL :  cpu time      0.2749: real time      0.2756
    STRESS:  cpu time      2.9446: real time      2.9530
    FORCOR:  cpu time      0.4216: real time      0.4228
    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   964.68699   964.68699   964.68699
  Ewald   -1017.86260   267.78361 -2414.01771  3037.00512 -1986.31706  2410.06367
  Hartree 21967.32391 23417.32346 20904.80628  2751.97408 -1854.81085  2257.74012
  E(xc)   -4578.21979 -4577.74281 -4577.01434     0.28567    -0.18359     0.50598
  Local  -36295.02531-39066.33703-33857.29487 -5789.21358  3849.32353 -4676.02052
  n-local   447.88651   445.01776   434.23228    -3.47614     8.65349     0.86134
  augment  3755.79876  3767.90182  3759.92762    -0.07221    -3.88719     4.24011
  Kinetic 14754.75513 14780.07610 14783.47314     3.53587   -12.83778     3.12596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.65640    -1.29010    -1.20062     0.03881    -0.05945     0.51666
  in kB      -0.44321    -0.87110    -0.81068     0.02621    -0.04014     0.34886
  external pressure =       -0.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2372.83
      direct lattice vectors                 reciprocal lattice vectors
    13.790974760  0.051070595 -0.089095239     0.072357622  0.042022955  0.000317339
    -6.856994741 11.806186922  0.078693595    -0.000314803  0.084520381 -0.000279846
    -0.091547538  0.047810322 14.542890734     0.000444994 -0.000199903  0.068765579

  length of vectors
    13.791357113 13.653227428 14.543257465     0.083675892  0.084521431  0.068767309


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.402E+02 -.135E+03 0.454E+02   0.372E+02 0.136E+03 -.428E+02   0.295E+01 -.951E+00 -.250E+01
   -.171E+03 0.187E+03 -.132E+03   0.175E+03 -.180E+03 0.135E+03   -.358E+01 -.672E+01 -.275E+01
   -.247E+03 0.206E+03 -.163E+03   0.252E+03 -.198E+03 0.166E+03   -.501E+01 -.865E+01 -.343E+01
   0.247E+03 -.142E+03 0.134E+03   -.253E+03 0.135E+03 -.135E+03   0.534E+01 0.741E+01 0.123E+01
   0.867E+03 -.166E+03 0.624E+03   -.885E+03 0.164E+03 -.639E+03   0.180E+02 0.221E+01 0.150E+02
   0.243E+03 -.169E+03 0.190E+03   -.244E+03 0.161E+03 -.188E+03   0.154E+01 0.795E+01 -.153E+01
   0.374E+03 0.988E+02 0.129E+03   -.377E+03 -.106E+03 -.126E+03   0.300E+01 0.705E+01 -.293E+01
   -.231E+03 0.791E+02 -.207E+03   0.234E+03 -.743E+02 0.203E+03   -.332E+01 -.487E+01 0.341E+01
   -.278E+03 0.152E+03 -.288E+03   0.283E+03 -.146E+03 0.285E+03   -.439E+01 -.644E+01 0.276E+01
   -.202E+03 -.120E+03 0.152E+03   0.201E+03 0.118E+03 -.151E+03   0.976E+00 0.207E+01 -.120E+01
   0.281E+03 -.491E+02 0.169E+03   -.281E+03 0.487E+02 -.168E+03   0.557E+00 0.378E+00 -.154E+01
   -.119E+03 0.118E+03 0.246E+03   0.114E+03 -.122E+03 -.248E+03   0.495E+01 0.361E+01 0.168E+01
   -.311E+03 -.258E+02 -.926E+02   0.313E+03 0.253E+02 0.925E+02   -.158E+01 0.491E+00 0.114E+00
   0.944E+02 -.133E+03 -.131E+03   -.920E+02 0.135E+03 0.134E+03   -.240E+01 -.229E+01 -.349E+01
   0.213E+03 0.101E+03 -.116E+03   -.211E+03 -.991E+02 0.115E+03   -.257E+01 -.219E+01 0.104E+01
   -.941E+02 0.273E+03 0.156E+03   0.876E+02 -.271E+03 -.158E+03   0.655E+01 -.228E+01 0.230E+01
   -.175E+03 -.194E+03 0.202E+03   0.181E+03 0.191E+03 -.194E+03   -.569E+01 0.278E+01 -.720E+01
   -.283E+03 -.964E+02 0.275E+03   0.287E+03 0.955E+02 -.267E+03   -.395E+01 0.884E+00 -.799E+01
   -.760E+01 0.380E+03 0.238E+03   0.613E+01 -.373E+03 -.239E+03   0.147E+01 -.687E+01 0.621E+00
   0.223E+02 -.332E+03 -.208E+03   -.201E+02 0.324E+03 0.210E+03   -.219E+01 0.766E+01 -.261E+01
   0.253E+03 0.141E+03 -.244E+03   -.255E+03 -.140E+03 0.237E+03   0.202E+01 -.643E+00 0.703E+01
   -.513E+02 -.317E+03 -.267E+03   0.555E+02 0.314E+03 0.272E+03   -.420E+01 0.275E+01 -.506E+01
   0.233E+03 0.230E+03 -.298E+03   -.234E+03 -.225E+03 0.292E+03   0.910E+00 -.492E+01 0.585E+01
   -.104E+02 -.919E+02 -.729E+02   0.103E+02 0.926E+02 0.734E+02   0.441E-01 -.789E+00 -.473E+00
   -.276E+01 -.130E+03 -.111E+03   0.307E+01 0.128E+03 0.115E+03   -.404E+00 0.180E+01 -.435E+01
   0.147E+03 0.343E+02 -.101E+03   -.150E+03 -.349E+02 0.985E+02   0.325E+01 0.570E+00 0.301E+01
   0.140E+03 0.345E+02 -.798E+02   -.142E+03 -.323E+02 0.764E+02   0.213E+01 -.220E+01 0.358E+01
   0.774E+02 -.787E+02 -.615E+02   -.762E+02 0.809E+02 0.586E+02   -.129E+01 -.236E+01 0.308E+01
   -.102E+02 -.156E+03 -.175E+03   0.103E+02 0.157E+03 0.172E+03   -.184E+00 -.549E+00 0.281E+01
   -.971E+02 0.786E+02 -.721E+02   0.968E+02 -.783E+02 0.717E+02   0.371E+00 -.300E+00 0.384E+00
   0.267E+02 0.140E+03 0.898E+02   -.275E+02 -.139E+03 -.944E+02   0.891E+00 -.634E+00 0.492E+01
   -.131E+03 -.220E+02 0.627E+02   0.133E+03 0.195E+02 -.589E+02   -.249E+01 0.252E+01 -.410E+01
   0.678E+01 0.140E+03 0.127E+03   -.717E+01 -.138E+03 -.131E+03   0.446E+00 -.190E+01 0.447E+01
   -.222E+01 0.102E+03 0.900E+02   0.196E+01 -.102E+03 -.906E+02   0.250E+00 0.225E+00 0.663E+00
   -.273E+03 -.399E+02 0.152E+03   0.271E+03 0.385E+02 -.155E+03   0.229E+01 0.149E+01 0.281E+01
   0.925E+02 -.889E+02 0.770E+02   -.918E+02 0.883E+02 -.776E+02   -.632E+00 0.565E+00 0.666E+00
   -.964E+02 0.189E+02 0.805E+02   0.949E+02 -.206E+02 -.779E+02   0.169E+01 0.180E+01 -.273E+01
   -.161E+03 0.106E+02 -.210E+03   0.165E+03 -.357E+02 0.224E+03   -.391E+01 0.252E+02 -.141E+02
   -.115E+03 -.431E+01 -.254E+03   0.116E+03 -.249E+02 0.266E+03   -.943E+00 0.293E+02 -.129E+02
   0.196E+03 -.134E+03 -.311E+03   -.188E+03 0.147E+03 0.336E+03   -.798E+01 -.128E+02 -.256E+02
   -.272E+03 -.337E+02 0.207E+03   0.295E+03 0.361E+02 -.213E+03   -.226E+02 -.241E+01 0.559E+01
   0.161E+03 -.121E+02 0.259E+03   -.163E+03 0.391E+02 -.276E+03   0.172E+01 -.271E+02 0.166E+02
   0.158E+03 -.116E+03 -.273E+03   -.147E+03 0.128E+03 0.294E+03   -.109E+02 -.124E+02 -.215E+02
   -.102E+03 -.171E+03 0.220E+03   0.129E+03 0.163E+03 -.231E+03   -.276E+02 0.835E+01 0.106E+02
   0.187E+02 -.239E+03 -.270E+03   0.308E+01 0.248E+03 0.296E+03   -.219E+02 -.935E+01 -.259E+02
   0.150E+03 -.165E+02 0.225E+03   -.154E+03 0.416E+02 -.238E+03   0.399E+01 -.252E+02 0.135E+02
   0.124E+03 0.485E+01 0.316E+03   -.127E+03 0.254E+02 -.331E+03   0.263E+01 -.303E+02 0.157E+02
   -.153E+03 0.260E+02 -.374E+03   0.156E+03 -.478E+02 0.396E+03   -.324E+01 0.219E+02 -.222E+02
   -.222E+03 0.855E+02 0.208E+03   0.244E+03 -.829E+02 -.213E+03   -.217E+02 -.259E+01 0.496E+01
   0.239E+03 -.232E+02 -.199E+03   -.258E+03 0.208E+02 0.204E+03   0.193E+02 0.246E+01 -.471E+01
   -.156E+03 0.151E+03 0.260E+03   0.147E+03 -.165E+03 -.282E+03   0.970E+01 0.139E+02 0.221E+02
   0.187E+03 0.142E+02 -.186E+03   -.206E+03 -.144E+02 0.186E+03   0.195E+02 0.249E+00 -.103E+00
   -.368E+02 0.208E+03 0.280E+03   0.159E+02 -.225E+03 -.301E+03   0.209E+02 0.172E+02 0.206E+02
   0.660E+02 0.142E+03 -.104E+03   -.917E+02 -.132E+03 0.103E+03   0.258E+02 -.104E+02 0.122E+01
   -.189E+03 0.210E+03 0.618E+03   0.163E+03 -.225E+03 -.654E+03   0.259E+02 0.149E+02 0.361E+02
   -.186E+03 -.263E+03 0.101E+03   0.178E+03 0.294E+03 -.941E+02   0.835E+01 -.307E+02 -.686E+01
   -.147E+03 -.301E+03 0.726E+02   0.137E+03 0.333E+03 -.682E+02   0.955E+01 -.320E+02 -.436E+01
   0.396E+03 -.689E+02 -.220E+02   -.423E+03 0.557E+02 0.370E+02   0.271E+02 0.133E+02 -.150E+02
   -.182E+03 0.277E+03 -.203E+03   0.192E+03 -.287E+03 0.217E+03   -.928E+01 0.969E+01 -.147E+02
   -.205E+03 -.370E+03 0.314E+02   0.202E+03 0.403E+03 -.247E+02   0.349E+01 -.335E+02 -.677E+01
   0.401E+03 -.181E+03 0.187E+02   -.430E+03 0.179E+03 -.641E+01   0.291E+02 0.258E+01 -.123E+02
   -.192E+03 0.243E+03 -.138E+03   0.201E+03 -.255E+03 0.152E+03   -.895E+01 0.120E+02 -.138E+02
   0.194E+03 -.267E+03 -.153E+02   -.194E+03 0.251E+03 0.406E+02   0.650E+00 0.164E+02 -.254E+02
   -.555E+02 0.305E+03 0.166E+02   0.752E+02 -.311E+03 0.885E+00   -.198E+02 0.568E+01 -.175E+02
   0.127E+03 -.300E+03 0.176E+03   -.135E+03 0.310E+03 -.190E+03   0.797E+01 -.102E+02 0.147E+02
   -.370E+03 0.237E+03 0.108E+02   0.399E+03 -.237E+03 -.250E+02   -.295E+02 -.696E+00 0.142E+02
   0.284E+03 -.142E+03 0.948E+02   -.297E+03 0.150E+03 -.103E+03   0.124E+02 -.874E+01 0.777E+01
   0.872E+02 -.317E+03 -.287E+02   -.111E+03 0.325E+03 0.152E+02   0.235E+02 -.789E+01 0.136E+02
   -.485E+03 -.692E+01 0.154E+01   0.516E+03 0.254E+02 -.695E+01   -.309E+02 -.185E+02 0.542E+01
   -.385E+03 0.210E+03 -.173E+02   0.413E+03 -.209E+03 0.296E+01   -.280E+02 -.560E+00 0.144E+02
   0.170E+03 0.361E+03 -.106E+03   -.159E+03 -.394E+03 0.104E+03   -.105E+02 0.335E+02 0.254E+01
   0.153E+03 0.275E+03 -.911E+02   -.143E+03 -.304E+03 0.858E+02   -.990E+01 0.294E+02 0.523E+01
   0.172E+03 0.279E+03 -.308E+02   -.164E+03 -.309E+03 0.249E+02   -.788E+01 0.305E+02 0.588E+01
   0.779E+02 -.109E+03 -.340E+03   -.565E+02 0.115E+03 0.365E+03   -.214E+02 -.508E+01 -.253E+02
   0.550E+02 -.244E+03 -.337E+03   -.322E+02 0.256E+03 0.359E+03   -.228E+02 -.124E+02 -.219E+02
   0.910E+02 0.967E+02 -.311E+03   -.102E+03 -.746E+02 0.328E+03   0.111E+02 -.221E+02 -.169E+02
   -.507E+02 0.254E+03 0.321E+03   0.266E+02 -.268E+03 -.343E+03   0.241E+02 0.134E+02 0.226E+02
   -.856E+02 -.106E+03 0.259E+03   0.993E+02 0.818E+02 -.274E+03   -.138E+02 0.239E+02 0.145E+02
   0.111E+03 0.130E+03 -.285E+03   -.125E+03 -.108E+03 0.300E+03   0.137E+02 -.225E+02 -.149E+02
   -.802E+02 0.148E+03 0.357E+03   0.598E+02 -.156E+03 -.382E+03   0.204E+02 0.786E+01 0.256E+02
   0.122E+03 0.552E+02 -.274E+03   -.141E+03 -.412E+02 0.294E+03   0.189E+02 -.142E+02 -.200E+02
   -.135E+03 -.114E+03 0.218E+03   0.155E+03 0.996E+02 -.227E+03   -.202E+02 0.148E+02 0.889E+01
   -.289E+03 -.184E+03 0.237E+03   0.316E+03 0.173E+03 -.239E+03   -.273E+02 0.110E+02 0.200E+01
   0.265E+02 -.265E+03 -.414E+03   -.297E+01 0.277E+03 0.434E+03   -.236E+02 -.117E+02 -.204E+02
   -.558E+02 0.266E+03 0.348E+03   0.330E+02 -.279E+03 -.369E+03   0.228E+02 0.131E+02 0.207E+02
   0.234E+03 -.102E+03 0.350E+03   -.248E+03 0.999E+02 -.369E+03   0.132E+02 0.216E+01 0.193E+02
   -.186E+03 0.853E+02 -.375E+03   0.197E+03 -.846E+02 0.398E+03   -.107E+02 -.726E+00 -.226E+02
   0.139E+03 0.333E+02 0.227E+03   -.125E+03 -.307E+02 -.224E+03   -.140E+02 -.269E+01 -.330E+01
   0.225E+03 -.518E+02 0.277E+03   -.226E+03 0.749E+02 -.296E+03   0.422E+00 -.232E+02 0.192E+02
   -.178E+03 -.481E+01 -.278E+03   0.171E+03 -.146E+02 0.300E+03   0.615E+01 0.195E+02 -.217E+02
   -.194E+03 0.798E+02 -.461E+03   0.204E+03 -.757E+02 0.487E+03   -.951E+01 -.413E+01 -.254E+02
   0.132E+03 -.233E+03 -.786E+02   -.135E+03 0.247E+03 0.582E+02   0.330E+01 -.135E+02 0.204E+02
   0.133E+03 -.309E+03 -.211E+03   -.137E+03 0.328E+03 0.203E+03   0.380E+01 -.193E+02 0.811E+01
   0.129E+03 0.287E+03 -.700E+02   -.129E+03 -.306E+03 0.442E+02   -.293E+00 0.182E+02 0.259E+02
   -.434E+03 0.464E+02 0.768E+02   0.454E+03 -.520E+02 -.847E+02   -.201E+02 0.560E+01 0.796E+01
   0.181E+03 0.337E+03 -.250E+02   -.187E+03 -.360E+03 0.753E+00   0.607E+01 0.229E+02 0.243E+02
   0.453E+02 0.123E+03 0.532E+00   -.432E+02 -.135E+03 -.256E+02   -.211E+01 0.112E+02 0.252E+02
   -.391E+03 0.875E+02 -.731E+02   0.417E+03 -.961E+02 0.551E+02   -.268E+02 0.858E+01 0.179E+02
   -.486E+03 0.171E+03 0.596E+02   0.507E+03 -.183E+03 -.650E+02   -.204E+02 0.121E+02 0.545E+01
   0.353E+03 -.391E+03 -.196E+03   -.377E+03 0.404E+03 0.167E+03   0.241E+02 -.137E+02 0.292E+02
   0.452E+03 -.361E+02 -.114E+03   -.472E+03 0.383E+02 0.120E+03   0.201E+02 -.228E+01 -.663E+01
   -.963E+02 0.278E+03 0.190E+03   0.985E+02 -.291E+03 -.182E+03   -.224E+01 0.123E+02 -.764E+01
   0.460E+03 -.187E+02 -.133E+03   -.477E+03 0.264E+02 0.143E+03   0.168E+02 -.772E+01 -.955E+01
   0.335E+03 -.389E+02 0.789E+02   -.355E+03 0.391E+02 -.598E+02   0.199E+02 -.282E+00 -.192E+02
   -.138E+03 0.227E+03 0.115E+03   0.139E+03 -.241E+03 -.946E+02   -.133E+01 0.136E+02 -.205E+02
   -.136E+03 0.304E+03 0.200E+03   0.142E+03 -.319E+03 -.192E+03   -.595E+01 0.154E+02 -.738E+01
   -.166E+03 -.322E+03 0.486E+01   0.170E+03 0.345E+03 0.196E+02   -.448E+01 -.237E+02 -.245E+02
   -.788E+02 -.270E+03 0.445E+02   0.793E+02 0.296E+03 -.227E+02   -.537E+00 -.254E+02 -.219E+02
   -.252E+03 -.311E+03 -.603E+02   0.240E+03 0.325E+03 0.816E+02   0.118E+02 -.140E+02 -.213E+02
 -----------------------------------------------------------------------------------------------
   0.188E+02 0.281E+01 0.332E+02   0.165E-11 0.296E-11 -.111E-11   -.188E+02 -.327E+01 -.333E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.07654      6.39480      3.66465        -0.004575     -0.022475      0.038595
      1.42937      5.22497     11.28246        -0.014362      0.006478     -0.015071
      8.39500      1.27033      6.34848        -0.026654     -0.021561     -0.037281
     -1.61321     10.64594      8.13367         0.003186     -0.004624      0.000286
      3.75617      6.65511      1.72541        -0.023306     -0.041399     -0.029172
     -3.13306      7.94998      8.01387        -0.004294      0.001896      0.014460
      3.80450      4.08258      3.33101         0.053627      0.010449      0.089076
      2.99611      7.83997     11.33606         0.021367     -0.028764     -0.000617
      9.92915      3.87681      6.40405         0.020241     -0.032743     -0.014643
     -3.80309     11.82672     13.06533         0.024051      0.000829     -0.003383
     -1.64266      2.73896     12.98198         0.010934     -0.016595     -0.036608
      5.31108      9.22182     12.94327         0.005894      0.019698     -0.060495
      8.48210      9.15079      1.56467         0.046918     -0.005510     -0.012039
      1.56209      2.76069      1.46703         0.006313     -0.007757     -0.058701
      3.81885     11.83226      1.58261        -0.046632      0.042699     -0.019200
     -1.59430      5.27108      8.15028         0.009263     -0.001767     -0.004685
      3.06970      7.83820      8.22039        -0.025970     -0.007420     -0.007300
     10.11120      3.85013      3.35784        -0.018038     -0.018482      0.035785
      5.32451      1.37256      3.28855        -0.002749     -0.028390      0.006976
      1.46200     10.58667     11.22502        -0.010428      0.007287     -0.004822
     -3.21549      8.00232     11.14499         0.010287     -0.004687     -0.003502
      8.35790      6.63657      6.21659         0.006174     -0.025064     -0.016765
      3.79977      4.15297      6.48786         0.001940     -0.009861      0.043607
     -1.47973      2.63821      1.63208        -0.033072     -0.034891      0.026414
     -1.60445     10.72545     11.24682        -0.081124     -0.032499     -0.041236
     -1.58840      5.29243     11.33526         0.007004     -0.026200     -0.042937
      5.32673      1.33261      6.40276        -0.012814      0.010490     -0.026038
      5.43610      9.16989      1.61392        -0.036807     -0.010829      0.001224
      5.30790      6.81002      6.53131        -0.061611      0.017498     -0.000961
     -3.72188     11.79144      1.54625        -0.005587     -0.013412      0.017075
      1.46775      5.15647      8.12501         0.017144      0.030072      0.027078
      1.44296     10.59115      8.10152         0.045240     -0.070875     -0.033899
      8.40023      1.26856      3.20449         0.032312     -0.033709     -0.018616
      8.35734      9.20515     12.89598        -0.015475     -0.008084      0.036434
      8.54651      6.56714      3.00468         0.038567     -0.009120     -0.010665
     10.57329      0.11592     12.88780         0.049790     -0.018934      0.055619
      1.41086      2.75184     12.92037         0.030325     -0.004710     -0.076512
     11.84256      1.25720      1.83094         0.047576      0.082220      0.000598
     -2.06582      9.30834     11.49268        -0.028226      0.007790     -0.011019
     -0.09580      5.48304     11.80528         0.015527      0.009990      0.014701
     -1.88319      6.94567      7.92790         0.007579     -0.000713      0.024680
      1.93433      6.56392      7.78362         0.012297     -0.019437     -0.029911
      6.82583      1.50172      6.77225         0.037531     -0.013593      0.020088
      4.82191     10.89672     12.72755        -0.020060      0.018815     -0.043615
      6.83682      9.35953      2.17418        -0.036150     -0.014510      0.013268
     -4.97095     10.59463     12.72034        -0.001874      0.009171     -0.004466
      8.83875      2.68596      2.89740         0.008172      0.032235     -0.004114
      4.86522      5.41502      7.03510        -0.022675     -0.016601      0.021087
      5.01438      3.04039      3.19368        -0.014463      0.032478     -0.002209
      1.81981      8.94074     11.40131        -0.021763      0.042670      0.007545
     -0.05147     10.38277      7.70366        -0.048002     -0.007438     -0.018232
      8.75194      4.96590      6.31472        -0.038819      0.019798     -0.039007
      0.00126      2.37908     12.47947        -0.054063     -0.009201     -0.011646
      2.07971      1.08768      1.42029         0.004651      0.036302     -0.014932
      7.28979      6.15627      2.23524         0.013453     -0.070264     -0.018837
     11.43507      3.69213      2.25855         0.038358      0.002233     -0.027219
     -2.50303     11.75004     11.91149        -0.011279      0.006913      0.000630
     -2.18128      4.18109     12.18639         0.000029      0.009149      0.012982
     11.07595      4.22209      7.43860        -0.013945      0.028631      0.008004
      4.47984      7.88754      7.23250         0.052163     -0.036565     -0.030395
      4.76821      0.22641      7.32672        -0.004165     -0.034338      0.014255
      4.18744      8.11704     12.35335        -0.005003      0.015854      0.008844
      4.82948      7.86979      2.25118         0.064785      0.088724     -0.022415
      4.26149      0.33141      2.42358        -0.010260      0.013428     -0.005979
     -4.26322      7.66497      6.92180         0.000401     -0.048734     -0.021691
      1.96269      3.83085     11.94636        -0.018290     -0.010502     -0.017169
      2.58266      3.77819      2.35866        -0.009144     -0.007159     -0.057229
      2.49059     11.64752     12.11590        -0.070534     -0.016517     -0.025463
      9.20320      7.81752      2.42011        -0.029115     -0.004700     -0.003756
      1.98991     11.66197      7.12206        -0.003014     -0.000117      0.000129
      2.42030      4.10971      7.57285         0.020993     -0.026032     -0.012642
     -4.51711      8.16335     12.28918         0.001947     -0.001697     -0.011248
      9.28868      0.23071      2.54144        -0.001701      0.044824      0.001023
     -0.04658      2.77873      2.11367         0.062176      0.031172     -0.010874
     -0.18279     10.94103     11.70179         0.095319     -0.002163      0.032606
     -2.31483      6.58043     11.62407        -0.037054      0.041429     -0.010948
      0.06394      4.90645      7.64225        -0.048016      0.005831     -0.025301
      2.18352      9.32037      7.84272        -0.053277      0.080474      0.010095
      4.60934      2.60096      6.73026         0.012953     -0.006023      0.030550
      6.94246      9.04906     12.35829        -0.026129      0.003317      0.009486
      4.52429     10.30943      2.02104         0.057042     -0.080017      0.048772
      2.34422      1.57699     12.77206        -0.016813      0.017288      0.012924
      9.59314      5.48298      3.08712         0.028644      0.025232      0.035735
      6.77746      7.00126      6.87765         0.055696     -0.029122      0.025210
      6.96528      1.02582      2.79263         0.000102      0.021142     -0.006645
     -2.53072      9.46991      7.67028         0.002219      0.005715      0.004561
      2.34480      6.39645     11.79408        -0.002875      0.012249      0.012495
      4.43678      5.55019      2.75468         0.017367     -0.045321      0.046111
     11.09431      1.49022     12.48886        -0.001033      0.017706      0.005613
     -4.37790     10.50780      2.03241        -0.021623      0.037284     -0.011427
      9.23976      2.45044      6.92749         0.013219      0.007370      0.014091
     -1.56123      2.92708      0.13832         0.028154      0.009288      0.014543
     -1.66575     11.02589      9.70885         0.019351     -0.008052     -0.003113
     -1.55814      4.90773      9.88425         0.006530     -0.000968      0.045107
      3.52574      7.69235      9.83775        -0.017345      0.000626      0.038211
      5.21000      0.85565      4.97812         0.006760      0.020551      0.016198
      5.47643      8.94655      0.12712        -0.020199      0.054791      0.108611
     -3.12133     11.59087      0.14720        -0.009456      0.007890     -0.010086
     10.53582      3.52537      4.95924         0.011367     -0.011378     -0.015833
      5.02072      6.95652      5.04114         0.047211     -0.050730      0.009600
     -3.70200      8.03383      9.52076        -0.029986     -0.004488     -0.030480
      1.47933      4.98148      9.68583        -0.023814      0.050148      0.001354
      3.36607      4.30694      4.84625        -0.011507     -0.049107     -0.067709
     10.14537      0.10403     14.36565         0.046843     -0.017533     -0.004861
      8.38601      8.92549     14.40058        -0.002442      0.019154     -0.013128
      8.49592      1.00394      4.75130        -0.007113      0.025155      0.042985
      1.53290     11.10593      9.51567        -0.025306     -0.000562      0.057037
      1.42533      3.32909     14.32292        -0.016349      0.047860      0.020042
      7.96984      6.89583      4.43363        -0.020607     -0.006349      0.036347
 -----------------------------------------------------------------------------------
    total drift:                                0.038469     -0.456112     -0.093348


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.01109098 eV

  energy  without entropy=    -1007.01109098  energy(sigma->0) =    -1007.01109098
 
 d Force = 0.7957071E-03[ 0.872E-03, 0.719E-03]  d Energy = 0.7197255E-03 0.760E-04
 d Force =-0.1308784E+01[-0.131E+01,-0.131E+01]  d Ewald  =-0.1110158E+01-0.199E+00


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


    POTLOK:  cpu time      2.3078: real time      2.3142


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


 stress matrix after NEB project (eV)
     -0.65640      0.04172      0.51666
      0.03881     -1.29010     -0.05967
      0.51930     -0.05945     -1.20062
  FORCES: max atom, RMS     0.123314    0.051823
  FORCE total and by dimension    0.541052    0.108611
  Stress total and by dimension    2.020809    1.290102
 Conjugate gradient step on ions:
 trial-energy change:   -0.000720  1 .order   -0.000879   -0.000801   -0.000957
  (g-gl).g = 0.137E-01      g.g   = 0.125E-01  gl.gl    = 0.412E-02
 g(Force)  = 0.109E-01   g(Stress)= 0.168E-02 ortho     = 0.566E-03
 gamma     =   3.33060
 trial     =   0.05557
 opt step  =   0.22230  (harmonic =   0.22230) maximal distance =0.00267106
 next E    = -1007.014819   (d E  =  -0.00445)


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


 writing wavefunctions
     LOOP+:  cpu time     68.4156: real time     68.6941
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56496. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7097. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10281. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1870.647
                            User time (sec):     1845.726
                          System time (sec):       24.921
                         Elapsed time (sec):     1876.857
  
                   Maximum memory used (kb):      363912.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1436344
                          Major page faults:            0
                 Voluntary context switches:        26312
