 vasp.5.3.5 31Mar14 (build Jul 17 2014 13:01:49) gamma-only                     
  
 executed on             LinuxIFC date 2016.05.15  18:48:26
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mo 08Apr2002                  
 POTCAR:    PAW_PBE Nb_pv 08Apr2002               
 POTCAR:    PAW_PBE Ta 17Jan2003                  
 POTCAR:    PAW_PBE W 08Apr2002                   
 POTCAR:    PAW_PBE Mo 08Apr2002                  
   VRHFIN =Mo: 4p5s4d                                                           
   LEXCH  = PE                                                                  
   EATOM  =   217.5176 eV,   15.9871 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mo 08Apr2002                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   95.940; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    2.750    outmost cutoff radius                                   
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)           
   ENMAX  =  224.584; ENMIN  =  168.438 eV                                      
   RCLOC  =    2.111    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  345.278                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.821    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.815    radius for radial grids                                 
   RDEPT  =    2.211    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   12 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -19819.0341   2.0000                                         
     2  0  0.50     -2799.0127   2.0000                                         
     2  1  1.50     -2502.0276   6.0000                                         
     3  0  0.50      -476.4448   2.0000                                         
     3  1  1.50      -379.1496   6.0000                                         
     3  2  2.50      -220.9367  10.0000                                         
     4  0  0.50       -64.3378   2.0000                                         
     4  1  1.50       -38.4773   6.0000                                         
     4  2  2.50        -3.7535   5.0000                                         
     5  0  0.50        -4.0862   1.0000                                         
     5  1  0.50        -2.7701   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.7534765     23  2.500                                             
     2     -5.1140591     23  2.500                                             
     0     -4.0861560     23  2.600                                             
     0     13.6058260     23  2.600                                             
     1      5.4423304     23  2.750                                             
     1     27.2116520     23  2.750                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges 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=           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
    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 Nb_pv 08Apr2002               
   VRHFIN =Nb: 4p5s4d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1043.3917 eV,   76.6871 Ry                                         
                                                                                
   TITEL  = PAW_PBE Nb_pv 08Apr2002                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   92.000; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.750    outmost cutoff radius                                   
   RWIGS  =    2.840; RWIGS  =    1.503    wigner-seitz radius (au A)           
   ENMAX  =  208.608; ENMIN  =  156.456 eV                                      
   RCLOC  =    2.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  355.067                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.804    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.776    radius for radial grids                                 
   RDEPT  =    2.198    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   11 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -18805.2456   2.0000                                         
     2  0  0.50     -2630.2869   2.0000                                         
     2  1  1.50     -2348.4045   6.0000                                         
     3  0  0.50      -438.8756   2.0000                                         
     3  1  1.50      -346.7587   6.0000                                         
     3  2  2.50      -196.2559  10.0000                                         
     4  0  0.50       -58.3859   2.0000                                         
     4  1  1.50       -34.5141   6.0000                                         
     4  2  2.50        -3.0408   4.0000                                         
     5  0  0.50        -3.9816   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -34.5140617     23  2.600                                             
     1     -1.3605826     23  2.600                                             
     2     -3.0407924     23  2.600                                             
     2     -1.4463597     23  2.600                                             
     0     -3.9816219     23  2.750                                             
     0     20.4087390     23  2.750                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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=           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=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  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 Ta 17Jan2003                  
   VRHFIN =Ta:  6s5d                                                            
   LEXCH  = PE                                                                  
   EATOM  =   130.6506 eV,    9.6025 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ta 17Jan2003                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.330    partial core radius                                     
   POMASS =  180.948; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    2.900    outmost cutoff radius                                   
   RWIGS  =    2.840; RWIGS  =    1.503    wigner-seitz radius (au A)           
   ENMAX  =  223.667; ENMIN  =  167.750 eV                                      
   RCLOC  =    2.205    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  332.075                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.970    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    3.060    radius for radial grids                                 
   RDEPT  =    2.354    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   16 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -67341.2807   2.0000                                         
     2  0  0.50    -11566.9376   2.0000                                         
     2  1  1.50    -10134.1182   6.0000                                         
     3  0  0.50     -2648.5620   2.0000                                         
     3  1  1.50     -2222.6012   6.0000                                         
     3  2  2.50     -1726.3120  10.0000                                         
     4  0  0.50      -538.6961   2.0000                                         
     4  1  1.50      -399.0129   6.0000                                         
     4  2  2.50      -220.3959  10.0000                                         
     4  3  3.50       -23.0374  14.0000                                         
     5  0  0.50       -71.2901   2.0000                                         
     5  1  1.50       -37.8225   6.0000                                         
     5  2  2.50        -2.6455   4.0000                                         
     6  0  0.50        -4.9623   1.0000                                         
     6  1  1.50        -1.3606   0.0000                                         
     5  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -2.6455043     23  2.500                                             
     2     -0.6258895     23  2.500                                             
     0     -4.9622780     23  2.500                                             
     0      4.7531321     23  2.500                                             
     1     -1.3605826     23  2.900                                             
     1     27.2116520     23  2.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges 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=           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
    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 W 08Apr2002                   
   VRHFIN =W : 6s5d                                                             
   LEXCH  = PE                                                                  
   EATOM  =   204.6103 eV,   15.0384 Ry                                         
                                                                                
   TITEL  = PAW_PBE W 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.330    partial core radius                                     
   POMASS =  183.850; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    2.750    outmost cutoff radius                                   
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)           
   ENMAX  =  223.057; ENMIN  =  167.293 eV                                      
   RCLOC  =    2.147    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  373.438                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.801    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.886    radius for radial grids                                 
   RDEPT  =    2.230    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   16 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -69465.5836   2.0000                                         
     2  0  0.50    -11986.2642   2.0000                                         
     2  1  1.50    -10479.8616   6.0000                                         
     3  0  0.50     -2759.0758   2.0000                                         
     3  1  1.50     -2313.1857   6.0000                                         
     3  2  2.50     -1801.1185  10.0000                                         
     4  0  0.50      -567.6791   2.0000                                         
     4  1  1.50      -421.4694   6.0000                                         
     4  2  2.50      -236.3473  10.0000                                         
     4  3  3.50       -31.2666  14.0000                                         
     5  0  0.50       -77.1085   2.0000                                         
     5  1  1.50       -41.3856   6.0000                                         
     5  2  2.50        -3.3185   5.0000                                         
     6  0  0.50        -5.1438   1.0000                                         
     6  1  0.50        -3.8096   0.0000                                         
     5  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.3185288     23  2.500                                             
     2     -1.5965414     23  2.500                                             
     0     -5.1438054     23  2.500                                             
     0      4.9117504     23  2.500                                             
     1      2.7211652     23  2.750                                             
     1     27.2116520     23  2.750                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges 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=           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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 13.61
 optimisation between [QCUT,QGAM] = [  7.62, 15.24] = [ 16.26, 65.03] Ry 
 Optimized for a Real-space Cutoff    2.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9     7.619    50.793    0.42E-03    0.41E-03    0.13E-05
   2      9     7.619    50.018    0.41E-03    0.40E-03    0.12E-05
   0     10     7.619    52.066    0.34E-04    0.12E-04    0.20E-06
   0     10     7.619    24.514    0.20E-04    0.10E-04    0.18E-06
   1     10     7.619    16.033    0.82E-05    0.27E-04    0.17E-06
   1     10     7.619    11.179    0.71E-05    0.20E-04    0.15E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 13.61
 optimisation between [QCUT,QGAM] = [  7.62, 15.24] = [ 16.26, 65.03] Ry 
 Optimized for a Real-space Cutoff    2.07 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1      9     7.619     4.545    0.16E-04    0.29E-04    0.80E-07
   1      9     7.619     6.014    0.95E-04    0.11E-03    0.21E-06
   2      8     7.619   255.678    0.28E-03    0.25E-03    0.19E-06
   2      8     7.619   223.043    0.28E-03    0.25E-03    0.19E-06
   0      9     7.619    38.050    0.48E-04    0.37E-04    0.11E-06
   0      9     7.619    16.565    0.33E-04    0.30E-04    0.90E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 12.85
 optimisation between [QCUT,QGAM] = [  7.58, 15.29] = [ 16.10, 65.48] Ry 
 Optimized for a Real-space Cutoff    2.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9     7.582    37.817    0.41E-03    0.26E-03    0.15E-05
   2      9     7.582    34.015    0.38E-03    0.24E-03    0.14E-05
   0     10     7.582   103.837    0.21E-04    0.44E-05    0.22E-06
   0     10     7.582    59.728    0.15E-04    0.37E-05    0.20E-06
   1     10     7.582    13.958    0.24E-04    0.12E-04    0.14E-06
   1     10     7.582     8.441    0.17E-04    0.10E-04    0.12E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 13.61
 optimisation between [QCUT,QGAM] = [  7.62, 15.24] = [ 16.26, 65.03] Ry 
 Optimized for a Real-space Cutoff    2.07 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      8     7.619   105.510    0.41E-03    0.25E-03    0.52E-06
   2      8     7.619    91.557    0.41E-03    0.26E-03    0.52E-06
   0      9     7.619    84.709    0.23E-04    0.18E-04    0.17E-06
   0      9     7.619    49.163    0.19E-04    0.16E-04    0.16E-06
   1      9     7.619    15.765    0.26E-04    0.54E-04    0.11E-06
   1      9     7.619    10.638    0.25E-04    0.38E-04    0.92E-07
  PAW_PBE Mo 08Apr2002                  :
 energy of atom  1       EATOM= -217.5176
 kinetic energy error for atom=    0.0303 (will be added to EATOM!!)
  PAW_PBE Nb_pv 08Apr2002               :
 energy of atom  2       EATOM=-1043.3917
 kinetic energy error for atom=    0.0382 (will be added to EATOM!!)
  PAW_PBE Ta 17Jan2003                  :
 energy of atom  3       EATOM= -130.6506
 kinetic energy error for atom=    0.0210 (will be added to EATOM!!)
  PAW_PBE W 08Apr2002                   :
 energy of atom  4       EATOM= -204.6103
 kinetic energy error for atom=    0.0285 (will be added to EATOM!!)
 
 
 POSCAR: XYZ: Ta4W4Nb4Mo4                        
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      VASP found     45 degrees of freedom                                   |
|      the temperature will equal 2*E(kin)/ (degrees of freedom)              |
|      this differs from previous releases, where T was 2*E(kin)/(3 NIONS).   |
|      The new definition is more consistent                                  |
|                                                                             |
 ----------------------------------------------------------------------------- 

 


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


 ion  position               nearest neighbor table
   1  0.802  0.280  0.859-   8 2.27   2 2.59   7 2.72   5 2.73   9 2.78   6 3.05  16 3.07  11 3.18
                            10 3.18  15 3.19  10 3.28
   2  0.923  0.653  0.945-   7 2.56   1 2.59   5 2.62  12 2.63   8 2.68  16 2.69  13 2.69   3 2.96
                            15 2.96   9 3.15   6 3.36
   3  0.262  0.681  0.250-  15 2.31  14 2.32   4 2.59   5 2.80   8 2.82   7 2.88   2 2.96  13 3.00
                             9 3.03  12 3.15   6 3.23  12 3.44
   4  0.405  0.043  0.346-   9 2.31   3 2.59  15 2.71   6 2.73  11 2.82   5 2.89  14 2.99  16 3.03
                            10 3.07  12 3.08
   5  0.072  0.015  0.048-  15 2.38   2 2.62  11 2.72   1 2.73   3 2.80   4 2.89  13 2.92  12 3.03
                             6 3.05  10 3.19   9 3.19   9 3.30   6 3.42
   6  0.054  0.997  0.577-  11 2.42   4 2.73  16 2.74  13 2.75  12 2.89  10 2.91   5 3.05   1 3.05
                             7 3.15   3 3.23   7 3.32   2 3.36   5 3.42
   7  0.034  0.510  0.592-  10 2.54   2 2.56  13 2.57   1 2.72   3 2.88  14 2.90  12 2.90  11 3.12
                             6 3.15  15 3.28  16 3.31   6 3.32
   8  0.546  0.485  0.983-   1 2.27  13 2.54  15 2.61   2 2.68   3 2.82  11 2.86   9 3.15  10 3.15
                            12 3.17  16 3.18  14 3.21  14 3.34   9 3.35
   9  0.564  0.969  0.035-   4 2.31  16 2.47  11 2.67  12 2.67   1 2.78  13 2.80   3 3.03   2 3.15
                             8 3.15   5 3.19   5 3.30  10 3.34   8 3.35  15 3.45
  10  0.806  0.298  0.351-   7 2.54  14 2.63  15 2.91   6 2.91  12 2.98   4 3.07   8 3.15   1 3.18
                             5 3.19   1 3.28   9 3.34  12 3.51
  11  0.334  0.170  0.757-   6 2.42   9 2.67   5 2.72   4 2.82   8 2.86  15 2.86  14 2.87  13 2.89
                            16 3.00   7 3.12   1 3.18
  12  0.785  0.757  0.313-  16 2.61   2 2.63   9 2.67   6 2.89   7 2.90  14 2.91  10 2.98   5 3.03
                             4 3.08   3 3.15   8 3.17   3 3.44  10 3.51
  13  0.303  0.725  0.790-   8 2.54   7 2.57  16 2.61   2 2.69   6 2.75  14 2.78   9 2.80  11 2.89
                             5 2.92   3 3.00  15 3.40
  14  0.465  0.484  0.473-   3 2.32  10 2.63  13 2.78  11 2.87  15 2.88   7 2.90  12 2.91   4 2.99
                            16 3.08   8 3.21   8 3.34
  15  0.202  0.346  0.141-   3 2.31   5 2.38   8 2.61   4 2.71  11 2.86  14 2.88  10 2.91   2 2.96
                             1 3.19   7 3.28  13 3.40   9 3.45
  16  0.670  0.858  0.686-   9 2.47  12 2.61  13 2.61   2 2.69   6 2.74  11 3.00   4 3.03   1 3.07
                            14 3.08   8 3.18   7 3.31
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     6.4626561000
  
  Lattice vectors:
  
 A1 = (   6.4626561000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   6.4626561000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   6.4626561000)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 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=    488
   number of dos      NEDOS =    301   number of ions     NIONS =     16
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =   2545   max aug-charges    IRDMAX=   3685
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               4   4   4   4
 NGX,Y,Z   is equivalent  to a cutoff of   6.17,  6.17,  6.17 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  12.35, 12.35, 12.35 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
 SYSTEM =  Cr32Mo32Nb32V32                         
 POSCAR =  XYZ: Ta4W4Nb4Mo4                        

 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  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  224.6 eV  16.51 Ry    4.06 a.u.   7.90  7.90  7.90*2*pi/ulx,y,z
   ENINI  =  224.6     initial cutoff
   ENAUG  =  373.4 eV  augmentation charge cutoff
   NELM   =     40;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   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     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =     50    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     50    inner block; outer block 
   IBRION =      0    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     12    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  = 2.0000    time-step for ionic-motion
   TEIN   = 1208.3    initial temperature
   TEBEG  = 1200.0;   TEEND  =1200.0 temperature during run
   SMASS  =  -1.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.318E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  95.94 92.00180.95183.85
  Ionic Valenz
   ZVAL   =   6.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     112.0000    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
   ISMEAR =     1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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 =  0.51E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      16.87       113.84
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.221058  2.307466 20.286066  1.490984
  Thomas-Fermi vector in A             =   2.356254
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      F    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)


 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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   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

 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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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

 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



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


 molecular dynamics for ions
   scaling velocities every NBLOCK steps
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 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          432
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.10


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


  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.80221864  0.28001445  0.85910266
   0.92304145  0.65297971  0.94463183
   0.26243449  0.68146626  0.25008096
   0.40473407  0.04312223  0.34636773
   0.07222115  0.01504006  0.04831194
   0.05441237  0.99721918  0.57690368
   0.03359412  0.50987933  0.59217053
   0.54583854  0.48483844  0.98331758
   0.56370831  0.96943973  0.03548686
   0.80602098  0.29833880  0.35131809
   0.33398322  0.16963044  0.75723638
   0.78479880  0.75719897  0.31310815
   0.30260703  0.72477984  0.79010288
   0.46485300  0.48442212  0.47278009
   0.20156169  0.34642154  0.14122206
   0.66996538  0.85771389  0.68629736
 
 position of ions in cartesian coordinates  (Angst):
   5.18446317  1.80963708  5.55208506
   5.96529946  4.21998332  6.10483064
   1.69602386  4.40408210  1.61618723
   2.61565708  0.27868417  2.23845550
   0.46674047  0.09719877  0.31222346
   0.35164842  6.44468461  3.72833008
   0.21710726  3.29517474  3.82699448
   3.52756674  3.13334410  6.35484337
   3.64305293  6.26515559  0.22933935
   5.20903643  1.92806104  2.27044800
   2.15841868  1.09626318  4.89375832
   5.07188477  4.89351656  2.02351032
   1.95564519  4.68400287  5.10616320
   3.00418510  3.13065356  3.05541512
   1.30262386  2.23880328  0.91266962
   4.32975585  5.54310988  4.43530379
 


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


 use seriel FFT for wavefunctions x direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    1052

 maximum and minimum number of plane-waves per node :      1052     1052

 maximum number of plane-waves:      1052
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=    0   IYMIN=   -7   IZMIN=   -7

 WARNING: aliasing errors must be expected set NGX to  30 to avoid them
 WARNING: aliasing errors must be expected set NGY to  30 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  30 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    41524. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5424. kBytes
   fftplans  :       1025. kBytes
   grid      :       2617. kBytes
   one-center:        124. kBytes
   wavefun   :       2334. kBytes
 
     INWAV:  cpu time    0.03: real time    0.04
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   3375 points

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


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


 Maximum index for non-local projection operator         2436
 Maximum index for augmentation-charges          861 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.274
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.97: real time    0.97
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    1.02

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.1748850E+03  ( 0.3808607E-06)
 number of electron     111.9999914 magnetization 
 augmentation part       25.3086177 magnetization 

 Broyden mixing:
  rms(total) = 0.23519E-01    rms(broyden)= 0.23491E-01
  rms(prec ) = 0.61583E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6536.85857062
  -Hartree energ DENC   =      -938.75516264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.88310918
  PAW double counting   =     15681.68086034   -14829.10681124
  entropy T*S    EENTRO =         0.02406755
  eigenvalues    EBANDS =      -261.31741071
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -174.88500605 eV

  energy without entropy =     -174.90907360  energy(sigma->0) =     -174.89302857


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.68

 eigenvalue-minimisations  :   921
 total energy-change (2. order) :-0.1325047E-02  (-0.4576154E-05)
 number of electron     111.9999914 magnetization 
 augmentation part       25.3189767 magnetization 

 Broyden mixing:
  rms(total) = 0.36967E-01    rms(broyden)= 0.36941E-01
  rms(prec ) = 0.86329E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3790
  0.3790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6536.85857062
  -Hartree energ DENC   =      -938.64248546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.88322997
  PAW double counting   =     15682.39650109   -14829.81674459
  entropy T*S    EENTRO =         0.02227264
  eigenvalues    EBANDS =      -261.43520464
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -174.88633110 eV

  energy without entropy =     -174.90860374  energy(sigma->0) =     -174.89375531


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.68

 eigenvalue-minimisations  :   897
 total energy-change (2. order) : 0.2905847E-02  (-0.2914228E-05)
 number of electron     111.9999914 magnetization 
 augmentation part       25.3126278 magnetization 

 Broyden mixing:
  rms(total) = 0.32806E-02    rms(broyden)= 0.32129E-02
  rms(prec ) = 0.57558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5753
  0.7291  0.4215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6536.85857062
  -Hartree energ DENC   =      -938.73901532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.88150583
  PAW double counting   =     15682.00448412   -14829.42461641
  entropy T*S    EENTRO =         0.02331890
  eigenvalues    EBANDS =      -261.33865055
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -174.88342525 eV

  energy without entropy =     -174.90674415  energy(sigma->0) =     -174.89119821


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    0.28: real time    0.28
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.60

 eigenvalue-minimisations  :   647
 total energy-change (2. order) : 0.1679237E-04  (-0.1829148E-06)
 number of electron     111.9999914 magnetization 
 augmentation part       25.3126278 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6536.85857062
  -Hartree energ DENC   =      -938.73710489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.88162003
  PAW double counting   =     15682.07849215   -14829.49823618
  entropy T*S    EENTRO =         0.02324139
  eigenvalues    EBANDS =      -261.34074074
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -174.88340846 eV

  energy without entropy =     -174.90664985  energy(sigma->0) =     -174.89115559


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3710       2 -36.3597       3 -36.7275       4 -36.5015       5 -33.9118
       6 -33.8356       7 -33.8085       8 -33.7823       9 -34.4663      10 -35.2736
      11 -34.5681      12 -34.8337      13 -38.8381      14 -38.8369      15 -38.6744
      16 -38.5661
 
 
 
 E-fermi :   6.5739     XC(G=0): -12.6368     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5044      2.00000
      2     -24.4184      2.00000
      3     -24.3879      2.00000
      4     -24.3366      2.00000
      5     -24.2857      2.00000
      6     -24.2626      2.00000
      7     -24.2224      2.00000
      8     -24.1895      2.00000
      9     -24.1422      2.00000
     10     -24.1355      2.00000
     11     -24.0996      2.00000
     12     -23.9968      2.00000
     13      -1.3509      2.00000
     14       1.1941      2.00000
     15       1.2950      2.00000
     16       1.5184      2.00000
     17       1.7366      2.00000
     18       1.8382      2.00000
     19       1.9447      2.00000
     20       2.0654      2.00000
     21       2.1543      2.00000
     22       2.2089      2.00000
     23       2.2984      2.00000
     24       2.6015      2.00000
     25       2.6443      2.00000
     26       2.7890      2.00000
     27       2.9540      2.00000
     28       3.0445      2.00000
     29       3.1581      2.00000
     30       3.2497      2.00000
     31       3.3954      2.00000
     32       3.5734      2.00000
     33       3.6510      2.00000
     34       3.7104      2.00000
     35       3.7838      2.00000
     36       3.8625      2.00000
     37       3.9818      2.00000
     38       4.1166      2.00000
     39       4.1911      2.00000
     40       4.3467      2.00000
     41       4.4092      2.00000
     42       4.5988      2.00000
     43       4.6341      2.00000
     44       4.6758      2.00000
     45       4.7323      2.00000
     46       4.9028      2.00000
     47       5.0559      2.00000
     48       5.1541      2.00000
     49       5.3491      2.00000
     50       5.3793      2.00000
     51       5.5050      2.00000
     52       5.6929      2.00000
     53       5.7699      2.00000
     54       6.0015      2.00000
     55       6.0344      2.00000
     56       6.4656      2.05866
     57       6.6821     -0.05866
     58       7.0230     -0.00000
     59       7.1179     -0.00000
     60       7.2825     -0.00000
     61       7.3564     -0.00000
     62       7.5510     -0.00000
     63       7.6439     -0.00000
     64       7.7556     -0.00000
     65       7.8181     -0.00000
     66       7.9513     -0.00000
     67       8.1152     -0.00000
     68       8.2798     -0.00000
     69       8.3080     -0.00000
     70       8.4711     -0.00000
     71       8.5169     -0.00000
     72       8.7680     -0.00000
     73       8.8463     -0.00000
     74       9.0587     -0.00000
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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
 
 pseudopotential strength for first ion, spin component:           1
 -7.209  -0.000  -0.006  -0.008   0.000  -7.435  -0.000  -0.006
 -0.000  -7.215   0.008   0.009  -0.003  -0.000  -7.441   0.008
 -0.006   0.008  -7.214  -0.006  -0.007  -0.006   0.008  -7.440
 -0.008   0.009  -0.006  -7.187  -0.003  -0.008   0.009  -0.006
  0.000  -0.003  -0.007  -0.003  -7.229   0.000  -0.003  -0.007
 -7.435  -0.000  -0.006  -0.008   0.000  -7.651  -0.000  -0.006
 -0.000  -7.441   0.008   0.009  -0.003  -0.000  -7.657   0.008
 -0.006   0.008  -7.440  -0.006  -0.007  -0.006   0.008  -7.657
 -0.008   0.009  -0.006  -7.413  -0.003  -0.008   0.009  -0.006
  0.000  -0.003  -0.007  -0.003  -7.455  -0.000  -0.003  -0.007
 -0.005   0.004  -0.004   0.001  -0.005  -0.005   0.004  -0.005
 -0.008   0.009  -0.008   0.003  -0.009  -0.008   0.010  -0.008
 -0.063   0.041  -0.041  -0.014  -0.052  -0.064   0.042  -0.041
 -0.014   0.062   0.016  -0.054  -0.000  -0.014   0.062   0.016
  0.081  -0.014   0.040   0.041  -0.059   0.082  -0.014   0.040
 -0.081   0.054  -0.054  -0.017  -0.069  -0.082   0.055  -0.054
 -0.017   0.082   0.024  -0.070  -0.000  -0.017   0.083   0.024
  0.106  -0.017   0.051   0.054  -0.076   0.107  -0.017   0.051
 total augmentation occupancy for first ion, spin component:           1
  3.320  -0.892   0.669   0.691  -0.177  -4.216   0.957  -0.657  -0.688   0.171  -0.034  -0.033   0.127   0.042  -0.156  -0.008
 -0.892   2.177  -0.179  -0.548  -0.059   0.942  -3.016   0.216   0.574   0.124  -0.190   0.018  -0.098  -0.093  -0.015   0.003
  0.669  -0.179   2.457   0.171  -0.154  -0.636   0.217  -3.421  -0.068   0.104   0.096  -0.015   0.029  -0.067  -0.131   0.004
  0.691  -0.548   0.171   2.375  -0.448  -0.677   0.580  -0.068  -3.008   0.399   0.260  -0.035   0.039   0.095  -0.151  -0.008
 -0.177  -0.059  -0.154  -0.448   2.738   0.170   0.126   0.109   0.388  -3.876   0.051   0.017   0.074  -0.045   0.091   0.010
 -4.216   0.942  -0.636  -0.677   0.170   6.279  -1.071   0.695   0.636  -0.229  -0.066   0.014  -0.101  -0.047   0.113  -0.021
  0.957  -3.016   0.217   0.580   0.126  -1.071   4.814  -0.192  -0.605  -0.230   0.062  -0.012   0.088   0.092  -0.052   0.012
 -0.657   0.216  -3.421  -0.068   0.109   0.695  -0.192   5.171  -0.063  -0.023  -0.226   0.008  -0.029   0.096   0.137  -0.016
 -0.688   0.574  -0.068  -3.008   0.388   0.636  -0.605  -0.063   4.738  -0.388  -0.371   0.032  -0.049  -0.025   0.188   0.002
  0.171   0.124   0.104   0.399  -3.876  -0.229  -0.230  -0.023  -0.388   5.776  -0.132  -0.018  -0.180   0.039  -0.105  -0.008
 -0.034  -0.190   0.096   0.260   0.051  -0.066   0.062  -0.226  -0.371  -0.132   1.896  -0.091   0.000   0.034   0.024   0.014
 -0.033   0.018  -0.015  -0.035   0.017   0.014  -0.012   0.008   0.032  -0.018  -0.091   0.007  -0.002  -0.004   0.005   0.001
  0.127  -0.098   0.029   0.039   0.074  -0.101   0.088  -0.029  -0.049  -0.180   0.000  -0.002   0.218  -0.002   0.014  -0.024
  0.042  -0.093  -0.067   0.095  -0.045  -0.047   0.092   0.096  -0.025   0.039   0.034  -0.004  -0.002   0.247   0.005  -0.001
 -0.156  -0.015  -0.131  -0.151   0.091   0.113  -0.052   0.137   0.188  -0.105   0.024   0.005   0.014   0.005   0.260  -0.000
 -0.008   0.003   0.004  -0.008   0.010  -0.021   0.012  -0.016   0.002  -0.008   0.014   0.001  -0.024  -0.001  -0.000   0.004
 -0.007   0.001   0.004  -0.003   0.009  -0.002   0.015  -0.006  -0.022  -0.008   0.001   0.001  -0.000  -0.029  -0.002   0.001
  0.010   0.001   0.010   0.020   0.004   0.027  -0.001   0.000  -0.008  -0.018  -0.014  -0.001   0.002   0.001  -0.030  -0.001


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.25: real time    0.25
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.219E+02 0.519E+02 0.240E+02   -.175E+02 -.555E+02 -.254E+02   -.209E+01 0.805E+00 0.146E+01   0.353E-02 0.795E-03 -.851E-02
   0.242E+02 0.976E+01 -.520E+02   -.244E+02 -.859E+01 0.523E+02   0.676E+00 0.442E-01 0.107E+01   -.226E-02 -.104E-01 -.692E-02
   -.152E+02 -.199E+02 -.189E+02   0.130E+02 0.233E+02 0.174E+02   0.985E+00 -.919E+00 0.103E+01   -.597E-02 -.504E-02 0.411E-02
   -.883E+02 -.178E+02 -.308E+02   0.876E+02 0.204E+02 0.352E+02   0.216E+01 -.289E+01 -.109E+01   -.197E-02 -.169E-02 0.521E-02
   0.600E+02 -.889E+01 -.627E+02   -.624E+02 0.416E+01 0.625E+02   0.333E+00 0.371E+01 0.133E+00   -.103E-01 0.153E-01 -.108E-01
   0.544E+02 -.393E+02 0.789E+02   -.589E+02 0.370E+02 -.824E+02   0.346E+01 0.222E+01 0.109E+01   -.144E-01 -.974E-03 0.123E-01
   0.359E+02 0.512E+02 0.653E+02   -.353E+02 -.511E+02 -.672E+02   -.854E+00 0.687E-01 0.129E+01   -.111E-01 -.221E-02 0.101E-01
   -.213E+02 0.199E+02 -.358E+02   0.177E+02 -.146E+02 0.397E+02   0.377E+01 -.435E+01 -.249E+01   0.156E-01 -.179E-01 -.152E-01
   -.282E+02 -.168E+02 -.205E+02   0.293E+02 0.162E+02 0.191E+02   -.295E+00 0.270E+01 0.145E+01   0.602E-02 0.270E-02 -.727E-02
   0.518E+02 0.257E+02 0.140E+02   -.521E+02 -.259E+02 -.145E+02   -.696E+00 -.504E+00 -.440E+00   0.547E-02 0.253E-02 0.319E-02
   -.745E+02 -.242E+02 0.224E+02   0.760E+02 0.246E+02 -.225E+02   0.513E+00 0.486E+00 -.830E+00   0.724E-03 0.324E-02 -.176E-03
   0.398E+02 -.729E+01 0.323E+00   -.400E+02 0.612E+01 0.732E+00   0.546E+00 -.860E+00 0.123E+00   0.287E-02 -.135E-02 0.531E-02
   -.524E+02 -.136E+02 0.137E+02   0.528E+02 0.142E+02 -.140E+02   -.121E+01 -.189E+00 -.144E+01   -.271E-02 -.163E-02 -.610E-02
   -.673E+02 0.292E+02 -.130E+02   0.676E+02 -.312E+02 0.138E+02   0.125E+01 0.126E+01 0.346E+00   -.167E-02 0.281E-02 0.508E-02
   0.163E+02 -.134E+02 -.295E+02   -.164E+02 0.129E+02 0.295E+02   -.273E+01 0.379E+00 0.161E+00   -.642E-02 0.478E-02 -.279E-02
   0.366E+02 -.292E+02 0.432E+02   -.370E+02 0.281E+02 -.442E+02   0.615E+00 0.748E+00 -.448E+00   0.718E-02 0.421E-02 -.122E-03
 -----------------------------------------------------------------------------------------------
   -.643E+01 -.271E+01 -.142E+01   0.000E+00 0.568E-13 0.355E-13   0.645E+01 0.272E+01 0.143E+01   -.153E-01 -.474E-02 -.125E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.18446      1.80964      5.55209         2.296943     -2.808851     -0.038416
      5.96530      4.21998      6.10483         0.490940      1.202993      1.363367
      1.69602      4.40408      1.61619        -1.232656      2.454097     -0.447415
      2.61566      0.27868      2.23846         1.418134     -0.275367      3.262350
      0.46674      0.09720      0.31222        -2.103641     -1.002051     -0.099119
      0.35165      6.44468      3.72833        -1.053679     -0.044633     -2.464717
      0.21711      3.29517      3.82699        -0.217401      0.092875     -0.587207
      3.52757      3.13334      6.35484         0.151811      0.912905      1.474901
      3.64305      6.26516      0.22934         0.831316      2.099353      0.052608
      5.20904      1.92806      2.27045        -1.062614     -0.778365     -0.950696
      2.15842      1.09626      4.89376         2.031062      0.908623     -0.880585
      5.07188      4.89352      2.02351         0.314493     -2.036307      1.182380
      1.95565      4.68400      5.10616        -0.836112      0.427234     -1.747675
      3.00419      3.13065      3.05542         1.575283     -0.741935      1.139762
      1.30262      2.23880      0.91267        -2.840614     -0.069932      0.158712
      4.32976      5.54311      4.43530         0.235874     -0.339435     -1.415092
 -----------------------------------------------------------------------------------
    total drift:                               -0.000861      0.001204      0.003156


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -174.88340846 eV

  energy  without entropy=     -174.90664985  energy(sigma->0) =     -174.89115559
 


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9870

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -174.883408  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.556714 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
     LOOP+:  cpu time    3.43: real time    3.45


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.11: real time    1.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.9468601E-01  (-0.6133600E-01)
 number of electron     111.9999920 magnetization 
 augmentation part       25.3087156 magnetization 

 Broyden mixing:
  rms(total) = 0.45606E-01    rms(broyden)= 0.45031E-01
  rms(prec ) = 0.77098E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6538.17556578
  -Hartree energ DENC   =      -937.77934782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.87737375
  PAW double counting   =     15682.05930096   -14829.47775429
  entropy T*S    EENTRO =         0.02374534
  eigenvalues    EBANDS =      -261.08224636
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -174.97811126 eV

  energy without entropy =     -175.00185659  energy(sigma->0) =     -174.98602637


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.8353783E-02  (-0.9327319E-02)
 number of electron     111.9999920 magnetization 
 augmentation part       25.3072791 magnetization 

 Broyden mixing:
  rms(total) = 0.45966E-01    rms(broyden)= 0.45927E-01
  rms(prec ) = 0.83486E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4819
  0.4819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6538.17556578
  -Hartree energ DENC   =      -937.99852802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.85747735
  PAW double counting   =     15678.04737388   -14825.45648352
  entropy T*S    EENTRO =         0.02411639
  eigenvalues    EBANDS =      -260.90103110
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -174.98646504 eV

  energy without entropy =     -175.01058143  energy(sigma->0) =     -174.99450383


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   975
 total energy-change (2. order) : 0.3991395E-02  (-0.2102229E-03)
 number of electron     111.9999920 magnetization 
 augmentation part       25.3080675 magnetization 

 Broyden mixing:
  rms(total) = 0.22822E-01    rms(broyden)= 0.22811E-01
  rms(prec ) = 0.29043E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0150
  1.5666  0.4635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6538.17556578
  -Hartree energ DENC   =      -937.94607931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.86257029
  PAW double counting   =     15676.19698209   -14823.60934027
  entropy T*S    EENTRO =         0.02373723
  eigenvalues    EBANDS =      -260.94076778
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -174.98247364 eV

  energy without entropy =     -175.00621088  energy(sigma->0) =     -174.99038605


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   967
 total energy-change (2. order) : 0.1560543E-03  (-0.1186810E-04)
 number of electron     111.9999920 magnetization 
 augmentation part       25.3085090 magnetization 

 Broyden mixing:
  rms(total) = 0.12801E-01    rms(broyden)= 0.12799E-01
  rms(prec ) = 0.20978E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1323
  2.1661  0.8359  0.3948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6538.17556578
  -Hartree energ DENC   =      -937.80899901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.86710198
  PAW double counting   =     15673.66141342   -14821.07813953
  entropy T*S    EENTRO =         0.02408651
  eigenvalues    EBANDS =      -261.06914168
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -174.98231759 eV

  energy without entropy =     -175.00640410  energy(sigma->0) =     -174.99034643


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.30: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.62: real time    0.62

 eigenvalue-minimisations  :   741
 total energy-change (2. order) : 0.1214251E-03  (-0.2233583E-05)
 number of electron     111.9999920 magnetization 
 augmentation part       25.3090619 magnetization 

 Broyden mixing:
  rms(total) = 0.55148E-02    rms(broyden)= 0.55118E-02
  rms(prec ) = 0.86419E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1154
  2.5084  1.0932  0.4726  0.3873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6538.17556578
  -Hartree energ DENC   =      -937.90522831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.86105965
  PAW double counting   =     15672.82820915   -14820.23860196
  entropy T*S    EENTRO =         0.02380900
  eigenvalues    EBANDS =      -260.98488909
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -174.98219616 eV

  energy without entropy =     -175.00600516  energy(sigma->0) =     -174.99013250


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.27: real time    0.27
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.58: real time    0.58

 eigenvalue-minimisations  :   679
 total energy-change (2. order) : 0.1203779E-04  (-0.5290538E-06)
 number of electron     111.9999920 magnetization 
 augmentation part       25.3090619 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6538.17556578
  -Hartree energ DENC   =      -937.90474694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.86097675
  PAW double counting   =     15672.08871520   -14819.49748864
  entropy T*S    EENTRO =         0.02391383
  eigenvalues    EBANDS =      -260.98716550
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -174.98218413 eV

  energy without entropy =     -175.00609795  energy(sigma->0) =     -174.99015540


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3778       2 -36.3609       3 -36.7353       4 -36.4990       5 -33.8936
       6 -33.8273       7 -33.8050       8 -33.7805       9 -34.4665      10 -35.2737
      11 -34.5659      12 -34.8304      13 -38.8501      14 -38.8418      15 -38.6841
      16 -38.5692
 
 
 
 E-fermi :   6.5839     XC(G=0): -12.6376     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4933      2.00000
      2     -24.4089      2.00000
      3     -24.3821      2.00000
      4     -24.3330      2.00000
      5     -24.2827      2.00000
      6     -24.2527      2.00000
      7     -24.2189      2.00000
      8     -24.1809      2.00000
      9     -24.1372      2.00000
     10     -24.1289      2.00000
     11     -24.0905      2.00000
     12     -23.9891      2.00000
     13      -1.3517      2.00000
     14       1.2025      2.00000
     15       1.3031      2.00000
     16       1.5170      2.00000
     17       1.7358      2.00000
     18       1.8400      2.00000
     19       1.9417      2.00000
     20       2.0663      2.00000
     21       2.1645      2.00000
     22       2.2072      2.00000
     23       2.3121      2.00000
     24       2.6097      2.00000
     25       2.6516      2.00000
     26       2.7762      2.00000
     27       2.9550      2.00000
     28       3.0495      2.00000
     29       3.1659      2.00000
     30       3.2497      2.00000
     31       3.4170      2.00000
     32       3.5613      2.00000
     33       3.6543      2.00000
     34       3.7136      2.00000
     35       3.7942      2.00000
     36       3.8725      2.00000
     37       3.9911      2.00000
     38       4.1146      2.00000
     39       4.2064      2.00000
     40       4.3464      2.00000
     41       4.4142      2.00000
     42       4.5858      2.00000
     43       4.6344      2.00000
     44       4.6714      2.00000
     45       4.7309      2.00000
     46       4.9072      2.00000
     47       5.0519      2.00000
     48       5.1568      2.00000
     49       5.3465      2.00000
     50       5.3721      2.00000
     51       5.5027      2.00000
     52       5.6775      2.00000
     53       5.7748      2.00000
     54       6.0007      2.00000
     55       6.0434      2.00000
     56       6.4734      2.06174
     57       6.6944     -0.06174
     58       7.0285     -0.00000
     59       7.1109     -0.00000
     60       7.2739     -0.00000
     61       7.3520     -0.00000
     62       7.5664     -0.00000
     63       7.6509     -0.00000
     64       7.7545     -0.00000
     65       7.8362     -0.00000
     66       7.9574     -0.00000
     67       8.1097     -0.00000
     68       8.2735     -0.00000
     69       8.3064     -0.00000
     70       8.4760     -0.00000
     71       8.5158     -0.00000
     72       8.7748     -0.00000
     73       8.8371     -0.00000
     74       9.0576     -0.00000
     75       9.2087     -0.00000
     76       9.2968     -0.00000
     77       9.4326      0.00000
     78       9.5547      0.00000
     79       9.5787      0.00000
     80       9.6305      0.00000
     81       9.8070      0.00000
     82       9.9133      0.00000
     83       9.9702      0.00000
     84      10.0760      0.00000
     85      10.1714      0.00000
     86      10.2819      0.00000
     87      10.3492      0.00000
     88      10.6418      0.00000
     89      10.6727      0.00000
     90      10.7554      0.00000
     91      10.8996      0.00000
     92      10.9881      0.00000
     93      11.0772      0.00000
     94      11.1838      0.00000
     95      11.3659      0.00000
     96      11.4239      0.00000
     97      11.6110      0.00000
     98      11.7935      0.00000
     99      11.9589      0.00000
    100      12.2041      0.00000
    101      12.4650      0.00000
    102      12.6091      0.00000
    103      12.7308      0.00000
    104      12.9994      0.00000
    105      13.3056      0.00000
    106      14.9728      0.00000
    107      15.1647      0.00000
    108      15.4275      0.00000
    109      15.7266      0.00000
    110      16.1464      0.00000
    111      16.7006      0.00000
    112      17.0202      0.00000
    113      17.2699      0.00000
    114      17.5211      0.00000
    115      17.6336      0.00000
    116      17.8405      0.00000
    117      18.1943      0.00000
    118      18.2893      0.00000
    119      18.6475      0.00000
    120      18.8822      0.00000
    121      19.1787      0.00000
    122      19.3036      0.00000
    123      19.5385      0.00000
    124      19.7461      0.00000
    125      20.0534      0.00000
    126      20.1697      0.00000
    127      20.3748      0.00000
    128      20.4487      0.00000
    129      20.5063      0.00000
    130      20.5314      0.00000
    131      20.6582      0.00000
    132      20.9612      0.00000
    133      21.1198      0.00000
    134      21.5105      0.00000
    135      21.6749      0.00000
    136      21.8793      0.00000
    137      22.1006      0.00000
    138      22.3093      0.00000
    139      22.4842      0.00000
    140      22.6694      0.00000
    141      22.7421      0.00000
    142      22.8685      0.00000
    143      23.0199      0.00000
    144      23.3803      0.00000
    145      23.6533      0.00000
    146      23.6738      0.00000
    147      23.9273      0.00000
    148      24.0971      0.00000
    149      24.2139      0.00000
    150      24.4525      0.00000
    151      24.6235      0.00000
    152      24.8736      0.00000
    153      25.0920      0.00000
    154      25.1988      0.00000
    155      25.3006      0.00000
    156      25.4473      0.00000
    157      25.9856      0.00000
    158      25.9998      0.00000
    159      26.1732      0.00000
    160      26.3114      0.00000
    161      26.6732      0.00000
    162      26.7131      0.00000
    163      26.8650      0.00000
    164      27.1121      0.00000
    165      27.1909      0.00000
    166      27.5093      0.00000
    167      27.8008      0.00000
    168      27.9827      0.00000
    169      28.0763      0.00000
    170      28.4326      0.00000
    171      28.5856      0.00000
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    443      63.1139      0.00000
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    445      63.2792      0.00000
    446      63.5120      0.00000
    447      63.6487      0.00000
    448      63.6896      0.00000
    449      63.7661      0.00000
    450      63.8858      0.00000
    451      64.0809      0.00000
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    453      64.2800      0.00000
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    482      68.6255      0.00000
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    486      69.6159      0.00000
    487      69.8304      0.00000
    488      70.1335      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.211  -0.000  -0.006  -0.008  -0.000  -7.437  -0.000  -0.006
 -0.000  -7.215   0.008   0.009  -0.003  -0.000  -7.441   0.008
 -0.006   0.008  -7.216  -0.005  -0.006  -0.006   0.008  -7.442
 -0.008   0.009  -0.005  -7.189  -0.002  -0.008   0.009  -0.005
 -0.000  -0.003  -0.006  -0.002  -7.231  -0.000  -0.004  -0.006
 -7.437  -0.000  -0.006  -0.008  -0.000  -7.653  -0.000  -0.006
 -0.000  -7.441   0.008   0.009  -0.004  -0.000  -7.657   0.008
 -0.006   0.008  -7.442  -0.005  -0.006  -0.006   0.008  -7.658
 -0.008   0.009  -0.005  -7.416  -0.002  -0.008   0.009  -0.005
 -0.000  -0.004  -0.006  -0.002  -7.457  -0.000  -0.004  -0.006
 -0.005   0.004  -0.004   0.001  -0.004  -0.005   0.004  -0.005
 -0.008   0.009  -0.008   0.002  -0.008  -0.009   0.009  -0.008
 -0.064   0.041  -0.040  -0.014  -0.051  -0.065   0.041  -0.040
 -0.014   0.061   0.016  -0.054   0.000  -0.015   0.061   0.016
  0.080  -0.014   0.040   0.041  -0.059   0.081  -0.015   0.041
 -0.082   0.054  -0.053  -0.017  -0.067  -0.083   0.055  -0.053
 -0.017   0.081   0.024  -0.070  -0.000  -0.018   0.081   0.024
  0.104  -0.017   0.051   0.054  -0.076   0.106  -0.018   0.052
 total augmentation occupancy for first ion, spin component:           1
  3.309  -0.891   0.667   0.689  -0.183  -4.203   0.955  -0.659  -0.688   0.177  -0.032  -0.033   0.126   0.042  -0.154  -0.007
 -0.891   2.185  -0.185  -0.552  -0.060   0.940  -3.021   0.225   0.580   0.126  -0.191   0.019  -0.098  -0.091  -0.015   0.003
  0.667  -0.185   2.465   0.163  -0.146  -0.636   0.225  -3.435  -0.063   0.097   0.095  -0.015   0.029  -0.067  -0.128   0.004
  0.689  -0.552   0.163   2.380  -0.449  -0.676   0.586  -0.062  -3.015   0.408   0.263  -0.035   0.039   0.096  -0.151  -0.008
 -0.183  -0.060  -0.146  -0.449   2.744   0.176   0.127   0.103   0.397  -3.885   0.055   0.016   0.074  -0.044   0.090   0.010
 -4.203   0.940  -0.636  -0.676   0.176   6.265  -1.071   0.699   0.634  -0.236  -0.068   0.013  -0.102  -0.046   0.109  -0.021
  0.955  -3.021   0.225   0.586   0.127  -1.071   4.824  -0.202  -0.613  -0.233   0.063  -0.012   0.088   0.090  -0.052   0.012
 -0.659   0.225  -3.435  -0.062   0.103   0.699  -0.202   5.187  -0.067  -0.017  -0.224   0.008  -0.027   0.094   0.134  -0.016
 -0.688   0.580  -0.063  -3.015   0.397   0.634  -0.613  -0.067   4.745  -0.398  -0.374   0.031  -0.046  -0.028   0.189   0.002
  0.177   0.126   0.097   0.408  -3.885  -0.236  -0.233  -0.017  -0.398   5.783  -0.135  -0.016  -0.180   0.040  -0.106  -0.007
 -0.032  -0.191   0.095   0.263   0.055  -0.068   0.063  -0.224  -0.374  -0.135   1.895  -0.091   0.000   0.033   0.023   0.014
 -0.033   0.019  -0.015  -0.035   0.016   0.013  -0.012   0.008   0.031  -0.016  -0.091   0.007  -0.002  -0.004   0.005   0.001
  0.126  -0.098   0.029   0.039   0.074  -0.102   0.088  -0.027  -0.046  -0.180   0.000  -0.002   0.218  -0.001   0.014  -0.024
  0.042  -0.091  -0.067   0.096  -0.044  -0.046   0.090   0.094  -0.028   0.040   0.033  -0.004  -0.001   0.248   0.005  -0.001
 -0.154  -0.015  -0.128  -0.151   0.090   0.109  -0.052   0.134   0.189  -0.106   0.023   0.005   0.014   0.005   0.259  -0.000
 -0.007   0.003   0.004  -0.008   0.010  -0.021   0.012  -0.016   0.002  -0.007   0.014   0.001  -0.024  -0.001  -0.000   0.004
 -0.007   0.001   0.004  -0.003   0.008  -0.002   0.015  -0.005  -0.022  -0.008   0.001   0.001  -0.001  -0.029  -0.002   0.001
  0.010   0.001   0.010   0.020   0.004   0.027  -0.001   0.001  -0.008  -0.018  -0.014  -0.001   0.002   0.001  -0.030  -0.001


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.216E+02 0.512E+02 0.237E+02   -.172E+02 -.548E+02 -.252E+02   -.200E+01 0.798E+00 0.151E+01   -.119E-01 0.119E-01 0.826E-02
   0.233E+02 0.106E+02 -.521E+02   -.235E+02 -.947E+01 0.523E+02   0.716E+00 0.594E-01 0.106E+01   0.377E-02 -.107E-02 0.140E-01
   -.165E+02 -.155E+02 -.176E+02   0.144E+02 0.182E+02 0.161E+02   0.105E+01 -.821E+00 0.987E+00   0.166E-01 -.692E-03 0.128E-01
   -.881E+02 -.204E+02 -.313E+02   0.873E+02 0.232E+02 0.358E+02   0.213E+01 -.271E+01 -.116E+01   -.545E-02 0.822E-02 -.113E-01
   0.599E+02 -.942E+01 -.622E+02   -.625E+02 0.456E+01 0.620E+02   0.367E+00 0.383E+01 0.141E+00   0.271E-01 -.646E-02 0.370E-01
   0.529E+02 -.427E+02 0.782E+02   -.572E+02 0.406E+02 -.816E+02   0.333E+01 0.222E+01 0.972E+00   0.479E-01 0.183E-01 -.249E-01
   0.341E+02 0.537E+02 0.646E+02   -.334E+02 -.535E+02 -.663E+02   -.961E+00 -.973E-01 0.119E+01   0.397E-01 -.871E-02 -.242E-01
   -.188E+02 0.190E+02 -.375E+02   0.151E+02 -.137E+02 0.415E+02   0.381E+01 -.433E+01 -.249E+01   -.430E-01 -.383E-02 0.228E-01
   -.284E+02 -.160E+02 -.199E+02   0.295E+02 0.154E+02 0.184E+02   -.324E+00 0.257E+01 0.151E+01   -.157E-01 0.460E-02 0.244E-01
   0.511E+02 0.261E+02 0.144E+02   -.514E+02 -.265E+02 -.149E+02   -.619E+00 -.531E+00 -.434E+00   -.106E-01 0.786E-02 -.166E-02
   -.737E+02 -.247E+02 0.238E+02   0.752E+02 0.251E+02 -.239E+02   0.537E+00 0.377E+00 -.933E+00   0.173E-02 0.149E-01 -.781E-03
   0.406E+02 -.715E+01 0.227E+01   -.408E+02 0.600E+01 -.124E+01   0.565E+00 -.891E+00 0.281E-01   -.610E-02 -.858E-02 -.785E-02
   -.522E+02 -.125E+02 0.128E+02   0.526E+02 0.132E+02 -.130E+02   -.121E+01 -.184E+00 -.132E+01   0.289E-02 -.161E-01 -.136E-02
   -.651E+02 0.300E+02 -.115E+02   0.652E+02 -.318E+02 0.121E+02   0.127E+01 0.122E+01 0.322E+00   -.590E-02 -.559E-02 -.942E-02
   0.152E+02 -.155E+02 -.307E+02   -.152E+02 0.154E+02 0.309E+02   -.283E+01 0.362E+00 0.171E+00   0.197E-01 -.889E-02 0.950E-02
   0.376E+02 -.293E+02 0.419E+02   -.380E+02 0.282E+02 -.427E+02   0.629E+00 0.714E+00 -.457E+00   -.151E-01 -.105E-01 -.116E-01
 -----------------------------------------------------------------------------------------------
   -.650E+01 -.258E+01 -.114E+01   -.853E-13 -.355E-14 0.711E-14   0.645E+01 0.258E+01 0.111E+01   0.455E-01 -.460E-02 0.356E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.18857      1.80457      5.54500         2.363733     -2.745619      0.006811
      5.96331      4.22582      6.10988         0.577537      1.158795      1.262997
      1.69366      4.41972      1.61769        -1.070332      1.973323     -0.474483
      2.61805      0.25967      2.24104         1.320818      0.062623      3.328237
      0.47404      0.10036      0.30787        -2.185785     -1.029665     -0.039748
      0.35017      6.43671      3.72483        -0.978250      0.125579     -2.473861
      0.20513      3.30041      3.82009        -0.202220      0.016509     -0.494910
      3.53529      3.13011      6.35176        -0.015250      0.983398      1.531950
      3.64462      6.27386      0.23139         0.822074      1.970698     -0.015850
      5.20364      1.92675      2.26865        -0.939238     -0.878378     -0.939030
      2.15244      1.10066      4.89925         2.025070      0.772633     -1.021303
      5.07312      4.89494      2.02859         0.330925     -2.047488      1.053583
      1.95751      4.67702      5.10164        -0.831121      0.426385     -1.609276
      3.00625      3.12626      3.05907         1.372158     -0.617819      0.937900
      1.30547      2.23677      0.91164        -2.804557      0.194240      0.306228
      4.32951      5.54629      4.43439         0.214207     -0.363003     -1.355403
 -----------------------------------------------------------------------------------
    total drift:                               -0.000230      0.002210      0.003840


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -174.98218413 eV

  energy  without entropy=     -175.00609795  energy(sigma->0) =     -174.99015540
 
 d Force = 0.9860765E-01[ 0.847E-01, 0.113E+00]  d Energy = 0.9877567E-01-0.168E-03
 d Force = 0.1316990E+01[ 0.118E+01, 0.146E+01]  d Ewald  = 0.1316995E+01-0.543E-05


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9794

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -174.982184  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.655490 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 0.998 BETA= 0.000
     LOOP+:  cpu time    5.14: real time    5.17


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: real time    1.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.9664624E-01  (-0.5779114E-04)
 number of electron     111.9999931 magnetization 
 augmentation part       25.3046190 magnetization 

 Broyden mixing:
  rms(total) = 0.93112E-02    rms(broyden)= 0.92650E-02
  rms(prec ) = 0.12593E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6539.65544329
  -Hartree energ DENC   =      -936.90839475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.84163764
  PAW double counting   =     15661.74842301   -14809.14745824
  entropy T*S    EENTRO =         0.02444801
  eigenvalues    EBANDS =      -260.62990996
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.07884240 eV

  energy without entropy =     -175.10329042  energy(sigma->0) =     -175.08699174


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5993135E-03  (-0.6866316E-03)
 number of electron     111.9999931 magnetization 
 augmentation part       25.3050615 magnetization 

 Broyden mixing:
  rms(total) = 0.93449E-02    rms(broyden)= 0.93386E-02
  rms(prec ) = 0.13712E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4914
  0.4914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6539.65544329
  -Hartree energ DENC   =      -936.86296325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.84507288
  PAW double counting   =     15663.17220606   -14810.57315450
  entropy T*S    EENTRO =         0.02456181
  eigenvalues    EBANDS =      -260.67070611
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.07944172 eV

  energy without entropy =     -175.10400353  energy(sigma->0) =     -175.08762899


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.67

 eigenvalue-minimisations  :   938
 total energy-change (2. order) : 0.3870941E-04  (-0.1889353E-04)
 number of electron     111.9999931 magnetization 
 augmentation part       25.3050615 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6539.65544329
  -Hartree energ DENC   =      -936.88084024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.84512597
  PAW double counting   =     15664.30516038   -14811.70645435
  entropy T*S    EENTRO =         0.02450117
  eigenvalues    EBANDS =      -260.65233116
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.07940301 eV

  energy without entropy =     -175.10390417  energy(sigma->0) =     -175.08757006


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3788       2 -36.3604       3 -36.7446       4 -36.5005       5 -33.8796
       6 -33.8173       7 -33.8033       8 -33.7834       9 -34.4656      10 -35.2745
      11 -34.5646      12 -34.8245      13 -38.8609      14 -38.8503      15 -38.6911
      16 -38.5666
 
 
 
 E-fermi :   6.5938     XC(G=0): -12.6385     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4841      2.00000
      2     -24.4021      2.00000
      3     -24.3784      2.00000
      4     -24.3310      2.00000
      5     -24.2802      2.00000
      6     -24.2455      2.00000
      7     -24.2186      2.00000
      8     -24.1726      2.00000
      9     -24.1355      2.00000
     10     -24.1233      2.00000
     11     -24.0829      2.00000
     12     -23.9815      2.00000
     13      -1.3525      2.00000
     14       1.2106      2.00000
     15       1.3116      2.00000
     16       1.5161      2.00000
     17       1.7348      2.00000
     18       1.8417      2.00000
     19       1.9373      2.00000
     20       2.0660      2.00000
     21       2.1762      2.00000
     22       2.2061      2.00000
     23       2.3254      2.00000
     24       2.6164      2.00000
     25       2.6595      2.00000
     26       2.7633      2.00000
     27       2.9554      2.00000
     28       3.0558      2.00000
     29       3.1734      2.00000
     30       3.2510      2.00000
     31       3.4388      2.00000
     32       3.5501      2.00000
     33       3.6581      2.00000
     34       3.7144      2.00000
     35       3.8054      2.00000
     36       3.8852      2.00000
     37       3.9980      2.00000
     38       4.1147      2.00000
     39       4.2203      2.00000
     40       4.3453      2.00000
     41       4.4211      2.00000
     42       4.5720      2.00000
     43       4.6350      2.00000
     44       4.6607      2.00000
     45       4.7368      2.00000
     46       4.9120      2.00000
     47       5.0490      2.00000
     48       5.1597      2.00000
     49       5.3435      2.00000
     50       5.3678      2.00000
     51       5.5033      2.00000
     52       5.6621      2.00000
     53       5.7819      2.00000
     54       5.9992      2.00000
     55       6.0536      2.00000
     56       6.4810      2.06437
     57       6.7067     -0.06437
     58       7.0355     -0.00000
     59       7.1043     -0.00000
     60       7.2633     -0.00000
     61       7.3479     -0.00000
     62       7.5815     -0.00000
     63       7.6584     -0.00000
     64       7.7515     -0.00000
     65       7.8507     -0.00000
     66       7.9690     -0.00000
     67       8.1016     -0.00000
     68       8.2657     -0.00000
     69       8.3081     -0.00000
     70       8.4815     -0.00000
     71       8.5118     -0.00000
     72       8.7816     -0.00000
     73       8.8252     -0.00000
     74       9.0580     -0.00000
     75       9.2090     -0.00000
     76       9.2974     -0.00000
     77       9.4370      0.00000
     78       9.5560      0.00000
     79       9.5661      0.00000
     80       9.6264      0.00000
     81       9.7990      0.00000
     82       9.9083      0.00000
     83       9.9460      0.00000
     84      10.0863      0.00000
     85      10.1669      0.00000
     86      10.2919      0.00000
     87      10.3517      0.00000
     88      10.6363      0.00000
     89      10.6698      0.00000
     90      10.7611      0.00000
     91      10.8988      0.00000
     92      10.9945      0.00000
     93      11.0738      0.00000
     94      11.1878      0.00000
     95      11.3595      0.00000
     96      11.4143      0.00000
     97      11.6066      0.00000
     98      11.7802      0.00000
     99      11.9566      0.00000
    100      12.2066      0.00000
    101      12.4632      0.00000
    102      12.6058      0.00000
    103      12.7146      0.00000
    104      12.9765      0.00000
    105      13.2973      0.00000
    106      14.9932      0.00000
    107      15.1796      0.00000
    108      15.4422      0.00000
    109      15.7486      0.00000
    110      16.1460      0.00000
    111      16.7093      0.00000
    112      16.9939      0.00000
    113      17.2711      0.00000
    114      17.5216      0.00000
    115      17.6270      0.00000
    116      17.8277      0.00000
    117      18.2049      0.00000
    118      18.2828      0.00000
    119      18.6334      0.00000
    120      18.8939      0.00000
    121      19.1896      0.00000
    122      19.2962      0.00000
    123      19.5258      0.00000
    124      19.7468      0.00000
    125      20.0430      0.00000
    126      20.1754      0.00000
    127      20.3769      0.00000
    128      20.4386      0.00000
    129      20.5040      0.00000
    130      20.5513      0.00000
    131      20.6585      0.00000
    132      20.9541      0.00000
    133      21.1120      0.00000
    134      21.5137      0.00000
    135      21.6694      0.00000
    136      21.8771      0.00000
    137      22.1164      0.00000
    138      22.2903      0.00000
    139      22.4663      0.00000
    140      22.6687      0.00000
    141      22.7378      0.00000
    142      22.8578      0.00000
    143      23.0236      0.00000
    144      23.3519      0.00000
    145      23.6516      0.00000
    146      23.7052      0.00000
    147      23.9454      0.00000
    148      24.0946      0.00000
    149      24.2087      0.00000
    150      24.4435      0.00000
    151      24.6029      0.00000
    152      24.8697      0.00000
    153      25.0820      0.00000
    154      25.2103      0.00000
    155      25.3167      0.00000
    156      25.4708      0.00000
    157      25.9831      0.00000
    158      26.0074      0.00000
    159      26.1536      0.00000
    160      26.3201      0.00000
    161      26.6809      0.00000
    162      26.7112      0.00000
    163      26.8647      0.00000
    164      27.0899      0.00000
    165      27.2111      0.00000
    166      27.5181      0.00000
    167      27.8076      0.00000
    168      27.9787      0.00000
    169      28.0864      0.00000
    170      28.4551      0.00000
    171      28.5859      0.00000
    172      28.8084      0.00000
    173      28.8729      0.00000
    174      29.2563      0.00000
    175      29.3714      0.00000
    176      29.5065      0.00000
    177      29.6608      0.00000
    178      29.8692      0.00000
    179      30.1716      0.00000
    180      30.2479      0.00000
    181      30.4350      0.00000
    182      30.5554      0.00000
    183      30.7259      0.00000
    184      31.0158      0.00000
    185      31.2391      0.00000
    186      31.3513      0.00000
    187      31.5947      0.00000
    188      31.8761      0.00000
    189      31.9401      0.00000
    190      32.2104      0.00000
    191      32.2580      0.00000
    192      32.4118      0.00000
    193      32.6227      0.00000
    194      32.7335      0.00000
    195      32.9940      0.00000
    196      33.1120      0.00000
    197      33.2501      0.00000
    198      33.5395      0.00000
    199      33.5928      0.00000
    200      33.6689      0.00000
    201      33.8613      0.00000
    202      34.0751      0.00000
    203      34.2865      0.00000
    204      34.3699      0.00000
    205      34.4403      0.00000
    206      34.5691      0.00000
    207      34.6057      0.00000
    208      34.6675      0.00000
    209      34.8223      0.00000
    210      34.8528      0.00000
    211      35.0153      0.00000
    212      35.1332      0.00000
    213      35.3566      0.00000
    214      35.3779      0.00000
    215      35.5503      0.00000
    216      35.8519      0.00000
    217      35.9599      0.00000
    218      36.0634      0.00000
    219      36.3018      0.00000
    220      36.3745      0.00000
    221      36.4128      0.00000
    222      36.7831      0.00000
    223      36.9961      0.00000
    224      37.1216      0.00000
    225      37.1654      0.00000
    226      37.2590      0.00000
    227      37.3326      0.00000
    228      37.6416      0.00000
    229      37.7511      0.00000
    230      37.8002      0.00000
    231      38.1348      0.00000
    232      38.2502      0.00000
    233      38.3962      0.00000
    234      38.4747      0.00000
    235      38.6338      0.00000
    236      38.7129      0.00000
    237      38.7677      0.00000
    238      39.1523      0.00000
    239      39.2011      0.00000
    240      39.2767      0.00000
    241      39.3784      0.00000
    242      39.5732      0.00000
    243      39.6436      0.00000
    244      39.9480      0.00000
    245      40.0417      0.00000
    246      40.1693      0.00000
    247      40.3150      0.00000
    248      40.4162      0.00000
    249      40.5443      0.00000
    250      40.6179      0.00000
    251      40.8609      0.00000
    252      41.0770      0.00000
    253      41.2040      0.00000
    254      41.2414      0.00000
    255      41.3689      0.00000
    256      41.4657      0.00000
    257      41.5372      0.00000
    258      41.5990      0.00000
    259      41.6410      0.00000
    260      41.6917      0.00000
    261      41.7028      0.00000
    262      41.7195      0.00000
    263      41.7454      0.00000
    264      41.7574      0.00000
    265      41.7796      0.00000
    266      41.8033      0.00000
    267      41.8371      0.00000
    268      41.8599      0.00000
    269      41.8803      0.00000
    270      41.9122      0.00000
    271      41.9498      0.00000
    272      41.9768      0.00000
    273      42.0285      0.00000
    274      42.0557      0.00000
    275      42.0734      0.00000
    276      42.0811      0.00000
    277      42.1363      0.00000
    278      42.1424      0.00000
    279      42.1760      0.00000
    280      42.2350      0.00000
    281      42.2510      0.00000
    282      42.2822      0.00000
    283      42.3083      0.00000
    284      42.3827      0.00000
    285      42.4025      0.00000
    286      42.4851      0.00000
    287      42.5420      0.00000
    288      42.5811      0.00000
    289      42.6207      0.00000
    290      42.8047      0.00000
    291      42.9101      0.00000
    292      43.0694      0.00000
    293      43.1386      0.00000
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    295      43.6099      0.00000
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    297      43.7765      0.00000
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    299      44.0144      0.00000
    300      44.0942      0.00000
    301      44.3523      0.00000
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    304      44.9204      0.00000
    305      45.0692      0.00000
    306      45.1163      0.00000
    307      45.3099      0.00000
    308      45.4058      0.00000
    309      45.5569      0.00000
    310      45.6798      0.00000
    311      45.9295      0.00000
    312      46.0620      0.00000
    313      46.1461      0.00000
    314      46.3812      0.00000
    315      46.4954      0.00000
    316      46.6062      0.00000
    317      46.7055      0.00000
    318      46.8906      0.00000
    319      47.0670      0.00000
    320      47.1238      0.00000
    321      47.2493      0.00000
    322      47.2740      0.00000
    323      47.3466      0.00000
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    325      47.5129      0.00000
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    327      47.6282      0.00000
    328      47.6608      0.00000
    329      47.7220      0.00000
    330      47.7670      0.00000
    331      47.8428      0.00000
    332      47.9030      0.00000
    333      47.9763      0.00000
    334      48.0133      0.00000
    335      48.1773      0.00000
    336      48.2257      0.00000
    337      48.4274      0.00000
    338      48.5176      0.00000
    339      48.7685      0.00000
    340      48.9607      0.00000
    341      49.0245      0.00000
    342      49.0951      0.00000
    343      49.2450      0.00000
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    347      49.7969      0.00000
    348      50.0663      0.00000
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    412      58.7692      0.00000
    413      58.9275      0.00000
    414      59.0593      0.00000
    415      59.1946      0.00000
    416      59.3421      0.00000
    417      59.4724      0.00000
    418      59.5668      0.00000
    419      59.7894      0.00000
    420      59.8720      0.00000
    421      60.0202      0.00000
    422      60.2469      0.00000
    423      60.3652      0.00000
    424      60.4102      0.00000
    425      60.6692      0.00000
    426      60.8478      0.00000
    427      61.0025      0.00000
    428      61.1153      0.00000
    429      61.2245      0.00000
    430      61.2814      0.00000
    431      61.5489      0.00000
    432      61.6508      0.00000
    433      61.9233      0.00000
    434      62.2148      0.00000
    435      62.2394      0.00000
    436      62.3185      0.00000
    437      62.4627      0.00000
    438      62.5064      0.00000
    439      62.5578      0.00000
    440      62.7723      0.00000
    441      62.9101      0.00000
    442      62.9881      0.00000
    443      63.0993      0.00000
    444      63.1452      0.00000
    445      63.2868      0.00000
    446      63.4965      0.00000
    447      63.6570      0.00000
    448      63.7080      0.00000
    449      63.7810      0.00000
    450      63.8765      0.00000
    451      64.0895      0.00000
    452      64.1901      0.00000
    453      64.2841      0.00000
    454      64.4282      0.00000
    455      64.5953      0.00000
    456      64.6867      0.00000
    457      64.7851      0.00000
    458      64.9045      0.00000
    459      65.1059      0.00000
    460      65.2117      0.00000
    461      65.3796      0.00000
    462      65.4626      0.00000
    463      65.5464      0.00000
    464      65.6301      0.00000
    465      65.9064      0.00000
    466      65.9134      0.00000
    467      66.0541      0.00000
    468      66.2559      0.00000
    469      66.3136      0.00000
    470      66.7239      0.00000
    471      66.8808      0.00000
    472      66.9096      0.00000
    473      67.0721      0.00000
    474      67.2595      0.00000
    475      67.3390      0.00000
    476      67.5985      0.00000
    477      68.0483      0.00000
    478      68.1771      0.00000
    479      68.3236      0.00000
    480      68.4196      0.00000
    481      68.4471      0.00000
    482      68.6201      0.00000
    483      68.8806      0.00000
    484      69.1369      0.00000
    485      69.4192      0.00000
    486      69.6377      0.00000
    487      69.7762      0.00000
    488      70.1474      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.211   0.000  -0.007  -0.008  -0.000  -7.437   0.000  -0.007
  0.000  -7.214   0.009   0.009  -0.004   0.000  -7.440   0.009
 -0.007   0.009  -7.217  -0.005  -0.005  -0.007   0.009  -7.443
 -0.008   0.009  -0.005  -7.191  -0.001  -0.008   0.009  -0.005
 -0.000  -0.004  -0.005  -0.001  -7.231  -0.000  -0.004  -0.005
 -7.437   0.000  -0.007  -0.008  -0.000  -7.653   0.000  -0.007
  0.000  -7.440   0.009   0.009  -0.004   0.000  -7.656   0.009
 -0.007   0.009  -7.443  -0.005  -0.005  -0.007   0.009  -7.659
 -0.008   0.009  -0.005  -7.417  -0.001  -0.008   0.009  -0.005
 -0.000  -0.004  -0.005  -0.001  -7.458  -0.000  -0.004  -0.005
 -0.005   0.004  -0.004   0.000  -0.003  -0.005   0.004  -0.004
 -0.009   0.008  -0.008   0.001  -0.006  -0.009   0.009  -0.008
 -0.064   0.040  -0.039  -0.014  -0.049  -0.065   0.041  -0.039
 -0.014   0.059   0.016  -0.054   0.000  -0.015   0.060   0.016
  0.078  -0.014   0.040   0.041  -0.059   0.079  -0.015   0.041
 -0.083   0.054  -0.051  -0.017  -0.065  -0.084   0.054  -0.051
 -0.017   0.079   0.024  -0.070  -0.000  -0.018   0.079   0.024
  0.102  -0.017   0.051   0.053  -0.076   0.103  -0.018   0.052
 total augmentation occupancy for first ion, spin component:           1
  3.280  -0.883   0.659   0.680  -0.186  -4.167   0.946  -0.655  -0.681   0.182  -0.031  -0.032   0.123   0.042  -0.150  -0.007
 -0.883   2.184  -0.190  -0.552  -0.061   0.930  -3.013   0.235   0.582   0.126  -0.191   0.019  -0.097  -0.089  -0.015   0.003
  0.659  -0.190   2.463   0.155  -0.138  -0.631   0.234  -3.436  -0.057   0.089   0.093  -0.015   0.027  -0.067  -0.125   0.004
  0.680  -0.552   0.155   2.374  -0.448  -0.668   0.587  -0.056  -3.008   0.413   0.263  -0.035   0.040   0.095  -0.150  -0.008
 -0.186  -0.061  -0.138  -0.448   2.737   0.180   0.127   0.095   0.402  -3.878   0.059   0.015   0.072  -0.043   0.089   0.009
 -4.167   0.930  -0.631  -0.668   0.180   6.226  -1.062   0.696   0.626  -0.242  -0.069   0.012  -0.102  -0.045   0.104  -0.021
  0.946  -3.013   0.234   0.587   0.127  -1.062   4.820  -0.214  -0.616  -0.233   0.064  -0.013   0.087   0.087  -0.050   0.012
 -0.655   0.235  -3.436  -0.056   0.095   0.696  -0.214   5.187  -0.071  -0.010  -0.222   0.007  -0.025   0.093   0.131  -0.015
 -0.681   0.582  -0.057  -3.008   0.402   0.626  -0.616  -0.071   4.735  -0.405  -0.375   0.030  -0.044  -0.030   0.189   0.001
  0.182   0.126   0.089   0.413  -3.878  -0.242  -0.233  -0.010  -0.405   5.773  -0.137  -0.014  -0.179   0.041  -0.106  -0.006
 -0.031  -0.191   0.093   0.263   0.059  -0.069   0.064  -0.222  -0.375  -0.137   1.895  -0.091  -0.000   0.032   0.021   0.013
 -0.032   0.019  -0.015  -0.035   0.015   0.012  -0.013   0.007   0.030  -0.014  -0.091   0.007  -0.002  -0.004   0.005   0.001
  0.123  -0.097   0.027   0.040   0.072  -0.102   0.087  -0.025  -0.044  -0.179  -0.000  -0.002   0.218   0.001   0.013  -0.024
  0.042  -0.089  -0.067   0.095  -0.043  -0.045   0.087   0.093  -0.030   0.041   0.032  -0.004   0.001   0.248   0.006  -0.001
 -0.150  -0.015  -0.125  -0.150   0.089   0.104  -0.050   0.131   0.189  -0.106   0.021   0.005   0.013   0.006   0.258  -0.000
 -0.007   0.003   0.004  -0.008   0.009  -0.021   0.012  -0.015   0.001  -0.006   0.013   0.001  -0.024  -0.001  -0.000   0.004
 -0.007   0.001   0.004  -0.003   0.008  -0.002   0.015  -0.005  -0.021  -0.008   0.001   0.001  -0.001  -0.029  -0.002   0.001
  0.010   0.001   0.009   0.019   0.004   0.026  -0.001   0.001  -0.008  -0.017  -0.013  -0.001   0.002   0.001  -0.030  -0.001


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.216E+02 0.503E+02 0.234E+02   -.172E+02 -.537E+02 -.249E+02   -.191E+01 0.791E+00 0.156E+01   -.577E-02 0.738E-02 -.467E-02
   0.225E+02 0.116E+02 -.519E+02   -.226E+02 -.105E+02 0.520E+02   0.745E+00 0.724E-01 0.106E+01   -.897E-02 -.156E-01 -.989E-02
   -.178E+02 -.110E+02 -.162E+02   0.158E+02 0.132E+02 0.148E+02   0.113E+01 -.719E+00 0.943E+00   0.947E-03 -.715E-02 -.313E-02
   -.879E+02 -.230E+02 -.315E+02   0.870E+02 0.259E+02 0.361E+02   0.206E+01 -.255E+01 -.123E+01   0.210E-02 0.853E-02 -.215E-03
   0.596E+02 -.101E+02 -.615E+02   -.622E+02 0.515E+01 0.614E+02   0.405E+00 0.394E+01 0.148E+00   -.210E-02 0.187E-01 -.222E-01
   0.513E+02 -.461E+02 0.771E+02   -.554E+02 0.441E+02 -.804E+02   0.320E+01 0.222E+01 0.845E+00   -.104E-01 0.129E-01 0.345E-01
   0.324E+02 0.562E+02 0.637E+02   -.315E+02 -.559E+02 -.652E+02   -.105E+01 -.262E+00 0.109E+01   -.114E-01 -.133E-01 0.279E-01
   -.166E+02 0.182E+02 -.389E+02   0.126E+02 -.128E+02 0.430E+02   0.380E+01 -.428E+01 -.247E+01   0.236E-01 -.251E-01 -.354E-01
   -.284E+02 -.153E+02 -.193E+02   0.296E+02 0.147E+02 0.177E+02   -.353E+00 0.242E+01 0.155E+01   0.216E-02 0.697E-02 -.107E-01
   0.503E+02 0.265E+02 0.148E+02   -.506E+02 -.269E+02 -.153E+02   -.547E+00 -.558E+00 -.418E+00   -.168E-02 0.300E-02 0.219E-02
   -.729E+02 -.251E+02 0.250E+02   0.743E+02 0.254E+02 -.252E+02   0.553E+00 0.271E+00 -.103E+01   0.408E-02 0.413E-02 0.730E-02
   0.415E+02 -.699E+01 0.420E+01   -.418E+02 0.585E+01 -.322E+01   0.576E+00 -.919E+00 -.676E-01   -.275E-02 -.492E-02 0.310E-03
   -.521E+02 -.115E+02 0.118E+02   0.525E+02 0.121E+02 -.121E+02   -.122E+01 -.176E+00 -.119E+01   0.176E-02 -.539E-03 0.647E-04
   -.628E+02 0.308E+02 -.101E+02   0.627E+02 -.325E+02 0.106E+02   0.128E+01 0.118E+01 0.292E+00   0.703E-02 -.300E-02 0.101E-01
   0.142E+02 -.176E+02 -.319E+02   -.140E+02 0.177E+02 0.321E+02   -.292E+01 0.349E+00 0.179E+00   -.383E-02 -.321E-03 -.123E-01
   0.386E+02 -.293E+02 0.404E+02   -.391E+02 0.283E+02 -.412E+02   0.650E+00 0.679E+00 -.463E+00   0.318E-02 -.149E-02 0.862E-02
 -----------------------------------------------------------------------------------------------
   -.639E+01 -.243E+01 -.780E+00   0.497E-13 -.142E-13 0.497E-13   0.639E+01 0.245E+01 0.790E+00   -.206E-02 -.970E-02 -.771E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.19355      1.79850      5.53806         2.412702     -2.649135      0.062336
      5.96159      4.23200      6.11533         0.648197      1.101032      1.153763
      1.69092      4.43583      1.61897        -0.898051      1.495925     -0.492943
      2.62093      0.24108      2.24491         1.211730      0.399177      3.366262
      0.48027      0.10303      0.30359        -2.241751     -1.046144      0.024263
      0.34831      6.42896      3.72037        -0.895420      0.297449     -2.473843
      0.19332      3.30554      3.81312        -0.184783     -0.064517     -0.408022
      3.54285      3.12735      6.34938        -0.177162      1.040561      1.571356
      3.64634      6.28280      0.23340         0.802680      1.835048     -0.075452
      5.19816      1.92528      2.26670        -0.820089     -0.975377     -0.918003
      2.14701      1.10512      4.90442         2.013202      0.641274     -1.152904
      5.07439      4.89589      2.03380         0.340804     -2.056262      0.916722
      1.95916      4.67027      5.09688        -0.823751      0.423189     -1.465315
      3.00856      3.12182      3.06285         1.163981     -0.488810      0.732756
      1.30768      2.23482      0.91070        -2.753504      0.435709      0.447562
      4.32931      5.54934      4.43321         0.198545     -0.380948     -1.285614
 -----------------------------------------------------------------------------------
    total drift:                               -0.002670      0.008171      0.002924


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.07940301 eV

  energy  without entropy=     -175.10390417  energy(sigma->0) =     -175.08757006
 
 d Force = 0.9701330E-01[ 0.829E-01, 0.111E+00]  d Energy = 0.9721888E-01-0.206E-03
 d Force = 0.1479886E+01[ 0.134E+01, 0.162E+01]  d Ewald  = 0.1479878E+01 0.845E-05


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9796

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.079403  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.752709 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.978
     LOOP+:  cpu time    3.39: real time    3.41


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.32: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.36

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.9373462E-01  (-0.1587926E-04)
 number of electron     111.9999944 magnetization 
 augmentation part       25.3013289 magnetization 

 Broyden mixing:
  rms(total) = 0.10105E-01    rms(broyden)= 0.10102E-01
  rms(prec ) = 0.11139E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6541.27040637
  -Hartree energ DENC   =      -935.78601367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.82885141
  PAW double counting   =     15656.37069461   -14803.76308148
  entropy T*S    EENTRO =         0.02509676
  eigenvalues    EBANDS =      -260.25174525
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.17317634 eV

  energy without entropy =     -175.19827310  energy(sigma->0) =     -175.18154192


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1110131E-03  (-0.1820489E-03)
 number of electron     111.9999944 magnetization 
 augmentation part       25.3006798 magnetization 

 Broyden mixing:
  rms(total) = 0.65013E-02    rms(broyden)= 0.65000E-02
  rms(prec ) = 0.83466E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3806
  1.3806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6541.27040637
  -Hartree energ DENC   =      -935.73808150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.83212291
  PAW double counting   =     15652.82425395   -14800.22150171
  entropy T*S    EENTRO =         0.02510190
  eigenvalues    EBANDS =      -260.29166117
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.17328735 eV

  energy without entropy =     -175.19838925  energy(sigma->0) =     -175.18165465


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.30: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.61

 eigenvalue-minimisations  :   741
 total energy-change (2. order) : 0.8673409E-05  (-0.3799906E-05)
 number of electron     111.9999944 magnetization 
 augmentation part       25.3006798 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6541.27040637
  -Hartree energ DENC   =      -935.76315817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.83047938
  PAW double counting   =     15651.60489421   -14799.00149547
  entropy T*S    EENTRO =         0.02511074
  eigenvalues    EBANDS =      -260.26887470
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.17327868 eV

  energy without entropy =     -175.19838942  energy(sigma->0) =     -175.18164893


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3896       2 -36.3624       3 -36.7516       4 -36.4964       5 -33.8621
       6 -33.8083       7 -33.7980       8 -33.7841       9 -34.4642      10 -35.2736
      11 -34.5645      12 -34.8157      13 -38.8718      14 -38.8559      15 -38.6981
      16 -38.5676
 
 
 
 E-fermi :   6.6033     XC(G=0): -12.6394     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4732      2.00000
      2     -24.3932      2.00000
      3     -24.3720      2.00000
      4     -24.3281      2.00000
      5     -24.2741      2.00000
      6     -24.2361      2.00000
      7     -24.2154      2.00000
      8     -24.1652      2.00000
      9     -24.1319      2.00000
     10     -24.1153      2.00000
     11     -24.0745      2.00000
     12     -23.9738      2.00000
     13      -1.3532      2.00000
     14       1.2183      2.00000
     15       1.3204      2.00000
     16       1.5160      2.00000
     17       1.7343      2.00000
     18       1.8432      2.00000
     19       1.9320      2.00000
     20       2.0640      2.00000
     21       2.1874      2.00000
     22       2.2069      2.00000
     23       2.3385      2.00000
     24       2.6219      2.00000
     25       2.6663      2.00000
     26       2.7516      2.00000
     27       2.9553      2.00000
     28       3.0638      2.00000
     29       3.1810      2.00000
     30       3.2533      2.00000
     31       3.4587      2.00000
     32       3.5411      2.00000
     33       3.6611      2.00000
     34       3.7125      2.00000
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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
 
 pseudopotential strength for first ion, spin component:           1
 -7.213   0.001  -0.007  -0.008  -0.000  -7.439   0.001  -0.007
  0.001  -7.216   0.009   0.009  -0.004   0.001  -7.442   0.009
 -0.007   0.009  -7.220  -0.005  -0.004  -0.007   0.009  -7.446
 -0.008   0.009  -0.005  -7.195  -0.000  -0.008   0.009  -0.005
 -0.000  -0.004  -0.004  -0.000  -7.234  -0.000  -0.004  -0.004
 -7.439   0.001  -0.007  -0.008  -0.000  -7.655   0.001  -0.007
  0.001  -7.442   0.009   0.009  -0.004   0.001  -7.658   0.009
 -0.007   0.009  -7.446  -0.005  -0.004  -0.007   0.009  -7.662
 -0.008   0.009  -0.005  -7.421  -0.000  -0.008   0.009  -0.005
 -0.000  -0.004  -0.004  -0.000  -7.460  -0.000  -0.004  -0.004
 -0.005   0.004  -0.004  -0.000  -0.003  -0.005   0.004  -0.004
 -0.009   0.008  -0.007   0.000  -0.005  -0.010   0.008  -0.007
 -0.064   0.040  -0.037  -0.015  -0.047  -0.065   0.040  -0.038
 -0.015   0.057   0.016  -0.053   0.000  -0.015   0.057   0.015
  0.075  -0.015   0.040   0.040  -0.059   0.076  -0.015   0.040
 -0.083   0.053  -0.049  -0.018  -0.062  -0.084   0.053  -0.049
 -0.018   0.076   0.023  -0.070   0.000  -0.018   0.076   0.023
  0.098  -0.018   0.051   0.053  -0.076   0.100  -0.018   0.052
 total augmentation occupancy for first ion, spin component:           1
  3.243  -0.867   0.646   0.664  -0.188  -4.129   0.929  -0.645  -0.668   0.186  -0.030  -0.031   0.119   0.041  -0.145  -0.007
 -0.867   2.184  -0.197  -0.547  -0.062   0.913  -3.012   0.244   0.579   0.126  -0.190   0.019  -0.096  -0.086  -0.015   0.003
  0.646  -0.197   2.466   0.144  -0.127  -0.620   0.243  -3.444  -0.048   0.079   0.090  -0.014   0.025  -0.067  -0.120   0.004
  0.664  -0.547   0.144   2.364  -0.441  -0.654   0.584  -0.047  -3.003   0.414   0.262  -0.034   0.040   0.093  -0.149  -0.008
 -0.188  -0.062  -0.127  -0.441   2.735   0.183   0.127   0.085   0.403  -3.879   0.064   0.014   0.071  -0.041   0.087   0.008
 -4.129   0.913  -0.620  -0.654   0.183   6.188  -1.047   0.688   0.611  -0.247  -0.071   0.011  -0.101  -0.044   0.097  -0.021
  0.929  -3.012   0.243   0.584   0.127  -1.047   4.822  -0.225  -0.615  -0.232   0.063  -0.013   0.086   0.083  -0.049   0.012
 -0.645   0.244  -3.444  -0.047   0.085   0.688  -0.225   5.196  -0.077  -0.001  -0.219   0.007  -0.023   0.091   0.126  -0.015
 -0.668   0.579  -0.048  -3.003   0.403   0.611  -0.615  -0.077   4.729  -0.407  -0.375   0.029  -0.041  -0.030   0.189   0.001
  0.186   0.126   0.079   0.414  -3.879  -0.247  -0.232  -0.001  -0.407   5.769  -0.140  -0.012  -0.178   0.042  -0.104  -0.005
 -0.030  -0.190   0.090   0.262   0.064  -0.071   0.063  -0.219  -0.375  -0.140   1.894  -0.091  -0.001   0.031   0.021   0.013
 -0.031   0.019  -0.014  -0.034   0.014   0.011  -0.013   0.007   0.029  -0.012  -0.091   0.007  -0.002  -0.004   0.005   0.001
  0.119  -0.096   0.025   0.040   0.071  -0.101   0.086  -0.023  -0.041  -0.178  -0.001  -0.002   0.218   0.003   0.012  -0.024
  0.041  -0.086  -0.067   0.093  -0.041  -0.044   0.083   0.091  -0.030   0.042   0.031  -0.004   0.003   0.248   0.007  -0.001
 -0.145  -0.015  -0.120  -0.149   0.087   0.097  -0.049   0.126   0.189  -0.104   0.021   0.005   0.012   0.007   0.256  -0.000
 -0.007   0.003   0.004  -0.008   0.008  -0.021   0.012  -0.015   0.001  -0.005   0.013   0.001  -0.024  -0.001  -0.000   0.004
 -0.007   0.001   0.004  -0.003   0.007  -0.002   0.014  -0.005  -0.021  -0.007   0.001   0.001  -0.001  -0.029  -0.002   0.001
  0.010   0.001   0.009   0.019   0.004   0.025  -0.002   0.002  -0.008  -0.017  -0.013  -0.001   0.002   0.000  -0.030  -0.001


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.218E+02 0.490E+02 0.231E+02   -.175E+02 -.523E+02 -.246E+02   -.180E+01 0.783E+00 0.160E+01   -.129E-02 0.404E-02 0.598E-02
   0.218E+02 0.127E+02 -.516E+02   -.219E+02 -.118E+02 0.516E+02   0.767E+00 0.916E-01 0.105E+01   0.166E-01 0.128E-01 0.149E-01
   -.192E+02 -.653E+01 -.149E+02   0.172E+02 0.816E+01 0.135E+02   0.122E+01 -.611E+00 0.909E+00   0.105E-01 0.297E-02 0.563E-02
   -.876E+02 -.255E+02 -.314E+02   0.868E+02 0.286E+02 0.361E+02   0.196E+01 -.240E+01 -.129E+01   -.890E-02 0.876E-02 -.827E-02
   0.587E+02 -.110E+02 -.607E+02   -.615E+02 0.591E+01 0.606E+02   0.432E+00 0.402E+01 0.154E+00   0.636E-01 -.168E-02 0.497E-01
   0.496E+02 -.494E+02 0.759E+02   -.535E+02 0.476E+02 -.790E+02   0.305E+01 0.220E+01 0.718E+00   0.522E-01 -.859E-02 -.440E-01
   0.305E+02 0.586E+02 0.627E+02   -.296E+02 -.583E+02 -.639E+02   -.114E+01 -.427E+00 0.980E+00   0.505E-01 0.930E-02 -.614E-01
   -.144E+02 0.175E+02 -.402E+02   0.104E+02 -.122E+02 0.442E+02   0.374E+01 -.419E+01 -.244E+01   -.836E-01 0.276E-01 0.414E-01
   -.282E+02 -.146E+02 -.188E+02   0.294E+02 0.140E+02 0.170E+02   -.381E+00 0.226E+01 0.158E+01   -.258E-01 -.437E-02 0.264E-01
   0.497E+02 0.268E+02 0.152E+02   -.499E+02 -.273E+02 -.157E+02   -.479E+00 -.586E+00 -.396E+00   -.325E-02 0.245E-02 -.305E-02
   -.720E+02 -.254E+02 0.261E+02   0.734E+02 0.258E+02 -.263E+02   0.568E+00 0.170E+00 -.111E+01   -.519E-02 0.234E-02 -.351E-02
   0.425E+02 -.678E+01 0.613E+01   -.428E+02 0.567E+01 -.519E+01   0.578E+00 -.944E+00 -.169E+00   -.469E-02 -.314E-02 -.744E-03
   -.519E+02 -.105E+02 0.108E+02   0.523E+02 0.111E+02 -.111E+02   -.123E+01 -.169E+00 -.106E+01   0.715E-03 -.640E-02 -.235E-02
   -.605E+02 0.315E+02 -.875E+01   0.601E+02 -.330E+02 0.904E+01   0.129E+01 0.114E+01 0.259E+00   -.144E-01 -.598E-02 -.143E-01
   0.130E+02 -.195E+02 -.329E+02   -.127E+02 0.198E+02 0.333E+02   -.299E+01 0.335E+00 0.183E+00   0.194E-01 -.854E-02 0.182E-01
   0.397E+02 -.293E+02 0.388E+02   -.401E+02 0.283E+02 -.396E+02   0.675E+00 0.640E+00 -.461E+00   -.222E-01 -.122E-01 -.155E-01
 -----------------------------------------------------------------------------------------------
   -.630E+01 -.232E+01 -.512E+00   0.142E-13 -.142E-13 0.711E-13   0.626E+01 0.230E+01 0.502E+00   0.442E-01 0.193E-01 0.920E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.19940      1.79149      5.53129         2.436512     -2.521955      0.126320
      5.96016      4.23850      6.12114         0.705265      1.028643      1.032001
      1.68786      4.45222      1.62002        -0.725290      1.022497     -0.506504
      2.62423      0.22302      2.25005         1.095552      0.735776      3.388205
      0.48543      0.10521      0.29941        -2.277877     -1.048325      0.085840
      0.34611      6.42148      3.71496        -0.809980      0.464354     -2.452616
      0.18167      3.31055      3.80612        -0.169105     -0.152382     -0.314239
      3.55018      3.12508      6.34770        -0.318260      1.072904      1.582912
      3.64819      6.29195      0.23535         0.783623      1.694414     -0.143467
      5.19261      1.92363      2.26459        -0.702107     -1.072670     -0.890718
      2.14213      1.10964      4.90923         2.000705      0.508807     -1.275419
      5.07571      4.89638      2.03909         0.342529     -2.058501      0.775520
      1.96060      4.66374      5.09190        -0.815691      0.424095     -1.319287
      3.01107      3.11737      3.06670         0.957851     -0.357384      0.534347
      1.30926      2.23300      0.90988        -2.698036      0.656403      0.577648
      4.32916      5.55224      4.43178         0.192200     -0.392006     -1.201216
 -----------------------------------------------------------------------------------
    total drift:                               -0.002109      0.004670     -0.000672


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.17327868 eV

  energy  without entropy=     -175.19838942  energy(sigma->0) =     -175.18164893
 
 d Force = 0.9380765E-01[ 0.795E-01, 0.108E+00]  d Energy = 0.9387567E-01-0.680E-04
 d Force = 0.1614980E+01[ 0.147E+01, 0.176E+01]  d Ewald  = 0.1614963E+01 0.167E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9803

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.173279  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.846585 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.32: real time    0.32
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.980
     LOOP+:  cpu time    3.41: real time    3.42


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.22: real time    1.22
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.8918941E-01  ( 0.4392787E-05)
 number of electron     111.9999954 magnetization 
 augmentation part       25.2962840 magnetization 

 Broyden mixing:
  rms(total) = 0.91376E-02    rms(broyden)= 0.91342E-02
  rms(prec ) = 0.11349E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6542.99411618
  -Hartree energ DENC   =      -934.55199004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81853555
  PAW double counting   =     15625.03128841   -14772.43152890
  entropy T*S    EENTRO =         0.02560639
  eigenvalues    EBANDS =      -259.85433136
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.26247676 eV

  energy without entropy =     -175.28808316  energy(sigma->0) =     -175.27101223


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.8956697E-04  (-0.1542857E-03)
 number of electron     111.9999954 magnetization 
 augmentation part       25.2972570 magnetization 

 Broyden mixing:
  rms(total) = 0.47930E-02    rms(broyden)= 0.47885E-02
  rms(prec ) = 0.99668E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0927
  1.0927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6542.99411618
  -Hartree energ DENC   =      -934.46226265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.82181525
  PAW double counting   =     15627.46308820   -14774.86681782
  entropy T*S    EENTRO =         0.02565201
  eigenvalues    EBANDS =      -259.93742510
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.26256633 eV

  energy without entropy =     -175.28821834  energy(sigma->0) =     -175.27111700


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.30: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.60

 eigenvalue-minimisations  :   717
 total energy-change (2. order) : 0.2874606E-04  (-0.3275809E-05)
 number of electron     111.9999954 magnetization 
 augmentation part       25.2972570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6542.99411618
  -Hartree energ DENC   =      -934.50830758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81968716
  PAW double counting   =     15628.41002900   -14775.81121167
  entropy T*S    EENTRO =         0.02560604
  eigenvalues    EBANDS =      -259.89598050
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.26253758 eV

  energy without entropy =     -175.28814362  energy(sigma->0) =     -175.27107293


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3882       2 -36.3615       3 -36.7594       4 -36.4977       5 -33.8469
       6 -33.8000       7 -33.7929       8 -33.7867       9 -34.4629      10 -35.2740
      11 -34.5656      12 -34.8043      13 -38.8848      14 -38.8629      15 -38.7067
      16 -38.5657
 
 
 
 E-fermi :   6.6125     XC(G=0): -12.6403     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4639      2.00000
      2     -24.3859      2.00000
      3     -24.3660      2.00000
      4     -24.3259      2.00000
      5     -24.2676      2.00000
      6     -24.2299      2.00000
      7     -24.2119      2.00000
      8     -24.1603      2.00000
      9     -24.1280      2.00000
     10     -24.1079      2.00000
     11     -24.0677      2.00000
     12     -23.9670      2.00000
     13      -1.3540      2.00000
     14       1.2250      2.00000
     15       1.3292      2.00000
     16       1.5160      2.00000
     17       1.7333      2.00000
     18       1.8445      2.00000
     19       1.9255      2.00000
     20       2.0614      2.00000
     21       2.1928      2.00000
     22       2.2141      2.00000
     23       2.3511      2.00000
     24       2.6260      2.00000
     25       2.6718      2.00000
     26       2.7420      2.00000
     27       2.9544      2.00000
     28       3.0725      2.00000
     29       3.1881      2.00000
     30       3.2567      2.00000
     31       3.4752      2.00000
     32       3.5359      2.00000
     33       3.6650      2.00000
     34       3.7082      2.00000
     35       3.8277      2.00000
     36       3.9139      2.00000
     37       4.0046      2.00000
     38       4.1192      2.00000
     39       4.2444      2.00000
     40       4.3413      2.00000
     41       4.4390      2.00000
     42       4.5446      2.00000
     43       4.6293      2.00000
     44       4.6395      2.00000
     45       4.7555      2.00000
     46       4.9237      2.00000
     47       5.0469      2.00000
     48       5.1615      2.00000
     49       5.3400      2.00000
     50       5.3670      2.00000
     51       5.5123      2.00000
     52       5.6344      2.00000
     53       5.7998      2.00000
     54       5.9964      2.00000
     55       6.0733      2.00000
     56       6.4933      2.06914
     57       6.7317     -0.06914
     58       7.0473     -0.00000
     59       7.0992     -0.00000
     60       7.2384     -0.00000
     61       7.3435     -0.00000
     62       7.6093     -0.00000
     63       7.6704     -0.00000
     64       7.7435     -0.00000
     65       7.8654     -0.00000
     66       8.0067     -0.00000
     67       8.0792     -0.00000
     68       8.2495     -0.00000
     69       8.3192     -0.00000
     70       8.4881     -0.00000
     71       8.5022     -0.00000
     72       8.7832     -0.00000
     73       8.8090     -0.00000
     74       9.0654     -0.00000
     75       9.2058     -0.00000
     76       9.3006     -0.00000
     77       9.4403      0.00000
     78       9.5318      0.00000
     79       9.5742      0.00000
     80       9.6239      0.00000
     81       9.7846      0.00000
     82       9.8948      0.00000
     83       9.8998      0.00000
     84      10.1058      0.00000
     85      10.1599      0.00000
     86      10.3002      0.00000
     87      10.3655      0.00000
     88      10.6198      0.00000
     89      10.6620      0.00000
     90      10.7758      0.00000
     91      10.8969      0.00000
     92      11.0066      0.00000
     93      11.0711      0.00000
     94      11.1927      0.00000
     95      11.3403      0.00000
     96      11.4056      0.00000
     97      11.5964      0.00000
     98      11.7499      0.00000
     99      11.9585      0.00000
    100      12.2097      0.00000
    101      12.4512      0.00000
    102      12.6002      0.00000
    103      12.6813      0.00000
    104      12.9378      0.00000
    105      13.2796      0.00000
    106      15.0327      0.00000
    107      15.2035      0.00000
    108      15.4741      0.00000
    109      15.7945      0.00000
    110      16.1425      0.00000
    111      16.7278      0.00000
    112      16.9452      0.00000
    113      17.2769      0.00000
    114      17.5080      0.00000
    115      17.6347      0.00000
    116      17.8016      0.00000
    117      18.2250      0.00000
    118      18.2695      0.00000
    119      18.6113      0.00000
    120      18.9200      0.00000
    121      19.2098      0.00000
    122      19.2831      0.00000
    123      19.5059      0.00000
    124      19.7498      0.00000
    125      20.0206      0.00000
    126      20.1965      0.00000
    127      20.3522      0.00000
    128      20.4309      0.00000
    129      20.4969      0.00000
    130      20.6037      0.00000
    131      20.6596      0.00000
    132      20.9426      0.00000
    133      21.1012      0.00000
    134      21.5109      0.00000
    135      21.6528      0.00000
    136      21.8736      0.00000
    137      22.1533      0.00000
    138      22.2423      0.00000
    139      22.4360      0.00000
    140      22.6447      0.00000
    141      22.7663      0.00000
    142      22.8201      0.00000
    143      23.0571      0.00000
    144      23.2960      0.00000
    145      23.6439      0.00000
    146      23.7634      0.00000
    147      23.9868      0.00000
    148      24.0927      0.00000
    149      24.2046      0.00000
    150      24.4175      0.00000
    151      24.5571      0.00000
    152      24.8392      0.00000
    153      25.0727      0.00000
    154      25.2359      0.00000
    155      25.3479      0.00000
    156      25.5199      0.00000
    157      25.9789      0.00000
    158      26.0308      0.00000
    159      26.1121      0.00000
    160      26.3286      0.00000
    161      26.6688      0.00000
    162      26.7295      0.00000
    163      26.8693      0.00000
    164      27.0283      0.00000
    165      27.2614      0.00000
    166      27.5286      0.00000
    167      27.8130      0.00000
    168      27.9724      0.00000
    169      28.1057      0.00000
    170      28.4895      0.00000
    171      28.5828      0.00000
    172      28.7841      0.00000
    173      28.8804      0.00000
    174      29.2290      0.00000
    175      29.3759      0.00000
    176      29.5262      0.00000
    177      29.6470      0.00000
    178      29.9012      0.00000
    179      30.1392      0.00000
    180      30.2251      0.00000
    181      30.4460      0.00000
    182      30.5553      0.00000
    183      30.7313      0.00000
    184      31.0305      0.00000
    185      31.2704      0.00000
    186      31.3951      0.00000
    187      31.5690      0.00000
    188      31.8645      0.00000
    189      31.9527      0.00000
    190      32.1611      0.00000
    191      32.2318      0.00000
    192      32.3981      0.00000
    193      32.6712      0.00000
    194      32.7958      0.00000
    195      33.0175      0.00000
    196      33.1371      0.00000
    197      33.2588      0.00000
    198      33.5039      0.00000
    199      33.5975      0.00000
    200      33.6257      0.00000
    201      33.8661      0.00000
    202      34.0412      0.00000
    203      34.2333      0.00000
    204      34.3862      0.00000
    205      34.4418      0.00000
    206      34.5611      0.00000
    207      34.5690      0.00000
    208      34.6511      0.00000
    209      34.7897      0.00000
    210      34.8224      0.00000
    211      34.9539      0.00000
    212      35.1236      0.00000
    213      35.3739      0.00000
    214      35.3944      0.00000
    215      35.5119      0.00000
    216      35.8455      0.00000
    217      35.9407      0.00000
    218      36.0502      0.00000
    219      36.2827      0.00000
    220      36.3546      0.00000
    221      36.4549      0.00000
    222      36.7956      0.00000
    223      36.9923      0.00000
    224      37.0799      0.00000
    225      37.2085      0.00000
    226      37.2671      0.00000
    227      37.3762      0.00000
    228      37.6313      0.00000
    229      37.7651      0.00000
    230      37.8619      0.00000
    231      38.0982      0.00000
    232      38.2295      0.00000
    233      38.3946      0.00000
    234      38.4579      0.00000
    235      38.6320      0.00000
    236      38.7029      0.00000
    237      38.7700      0.00000
    238      39.1059      0.00000
    239      39.1737      0.00000
    240      39.2808      0.00000
    241      39.3938      0.00000
    242      39.5880      0.00000
    243      39.6113      0.00000
    244      39.8916      0.00000
    245      40.0745      0.00000
    246      40.1634      0.00000
    247      40.3277      0.00000
    248      40.4028      0.00000
    249      40.5306      0.00000
    250      40.5894      0.00000
    251      40.8874      0.00000
    252      41.0791      0.00000
    253      41.2237      0.00000
    254      41.2288      0.00000
    255      41.3359      0.00000
    256      41.4459      0.00000
    257      41.5328      0.00000
    258      41.5928      0.00000
    259      41.6483      0.00000
    260      41.6845      0.00000
    261      41.7002      0.00000
    262      41.7248      0.00000
    263      41.7356      0.00000
    264      41.7525      0.00000
    265      41.7786      0.00000
    266      41.7933      0.00000
    267      41.8308      0.00000
    268      41.8564      0.00000
    269      41.8797      0.00000
    270      41.9116      0.00000
    271      41.9517      0.00000
    272      41.9802      0.00000
    273      42.0088      0.00000
    274      42.0633      0.00000
    275      42.0717      0.00000
    276      42.0860      0.00000
    277      42.1398      0.00000
    278      42.1505      0.00000
    279      42.1604      0.00000
    280      42.2413      0.00000
    281      42.2682      0.00000
    282      42.2732      0.00000
    283      42.3059      0.00000
    284      42.3795      0.00000
    285      42.4102      0.00000
    286      42.4784      0.00000
    287      42.5643      0.00000
    288      42.5788      0.00000
    289      42.6026      0.00000
    290      42.7504      0.00000
    291      42.9656      0.00000
    292      43.0909      0.00000
    293      43.1619      0.00000
    294      43.3470      0.00000
    295      43.6125      0.00000
    296      43.6364      0.00000
    297      43.7949      0.00000
    298      43.8938      0.00000
    299      43.9930      0.00000
    300      44.1180      0.00000
    301      44.3722      0.00000
    302      44.5680      0.00000
    303      44.7787      0.00000
    304      44.8704      0.00000
    305      45.0338      0.00000
    306      45.0971      0.00000
    307      45.2904      0.00000
    308      45.4199      0.00000
    309      45.5882      0.00000
    310      45.6487      0.00000
    311      45.9139      0.00000
    312      46.0511      0.00000
    313      46.1748      0.00000
    314      46.3930      0.00000
    315      46.5312      0.00000
    316      46.6041      0.00000
    317      46.6815      0.00000
    318      46.8699      0.00000
    319      47.0694      0.00000
    320      47.0847      0.00000
    321      47.2373      0.00000
    322      47.2633      0.00000
    323      47.3717      0.00000
    324      47.4682      0.00000
    325      47.5260      0.00000
    326      47.5678      0.00000
    327      47.6088      0.00000
    328      47.6642      0.00000
    329      47.7261      0.00000
    330      47.7741      0.00000
    331      47.8499      0.00000
    332      47.8901      0.00000
    333      47.9916      0.00000
    334      48.0321      0.00000
    335      48.1864      0.00000
    336      48.2119      0.00000
    337      48.4046      0.00000
    338      48.4902      0.00000
    339      48.7746      0.00000
    340      48.9682      0.00000
    341      48.9944      0.00000
    342      49.0850      0.00000
    343      49.2405      0.00000
    344      49.3450      0.00000
    345      49.4563      0.00000
    346      49.5470      0.00000
    347      49.8526      0.00000
    348      50.1441      0.00000
    349      50.2327      0.00000
    350      50.4121      0.00000
    351      50.4834      0.00000
    352      50.5633      0.00000
    353      50.8350      0.00000
    354      50.8688      0.00000
    355      51.0128      0.00000
    356      51.3055      0.00000
    357      51.4032      0.00000
    358      51.4762      0.00000
    359      51.6497      0.00000
    360      51.7583      0.00000
    361      52.0163      0.00000
    362      52.1874      0.00000
    363      52.3489      0.00000
    364      52.5164      0.00000
    365      52.6007      0.00000
    366      52.7106      0.00000
    367      52.8356      0.00000
    368      52.9693      0.00000
    369      53.2300      0.00000
    370      53.3241      0.00000
    371      53.5326      0.00000
    372      53.6313      0.00000
    373      53.7436      0.00000
    374      53.8518      0.00000
    375      53.9554      0.00000
    376      54.1412      0.00000
    377      54.1624      0.00000
    378      54.4019      0.00000
    379      54.5599      0.00000
    380      54.5850      0.00000
    381      54.8256      0.00000
    382      54.8679      0.00000
    383      54.9858      0.00000
    384      55.0036      0.00000
    385      55.3456      0.00000
    386      55.5091      0.00000
    387      55.6520      0.00000
    388      55.7946      0.00000
    389      55.9267      0.00000
    390      55.9563      0.00000
    391      56.4070      0.00000
    392      56.4392      0.00000
    393      56.5452      0.00000
    394      56.6273      0.00000
    395      56.7406      0.00000
    396      56.8320      0.00000
    397      56.8849      0.00000
    398      57.0091      0.00000
    399      57.1888      0.00000
    400      57.2435      0.00000
    401      57.4152      0.00000
    402      57.4966      0.00000
    403      57.7711      0.00000
    404      57.8353      0.00000
    405      57.9832      0.00000
    406      58.0875      0.00000
    407      58.2350      0.00000
    408      58.3475      0.00000
    409      58.4410      0.00000
    410      58.5536      0.00000
    411      58.6383      0.00000
    412      58.7144      0.00000
    413      58.9149      0.00000
    414      59.0880      0.00000
    415      59.1789      0.00000
    416      59.3029      0.00000
    417      59.4736      0.00000
    418      59.5953      0.00000
    419      59.7241      0.00000
    420      59.8690      0.00000
    421      60.0847      0.00000
    422      60.2131      0.00000
    423      60.3609      0.00000
    424      60.4572      0.00000
    425      60.6186      0.00000
    426      60.8633      0.00000
    427      61.0390      0.00000
    428      61.1590      0.00000
    429      61.2283      0.00000
    430      61.2919      0.00000
    431      61.5308      0.00000
    432      61.6659      0.00000
    433      61.9174      0.00000
    434      62.2054      0.00000
    435      62.2494      0.00000
    436      62.3076      0.00000
    437      62.4191      0.00000
    438      62.4922      0.00000
    439      62.5082      0.00000
    440      62.7432      0.00000
    441      62.8993      0.00000
    442      63.0291      0.00000
    443      63.0919      0.00000
    444      63.1595      0.00000
    445      63.3101      0.00000
    446      63.4417      0.00000
    447      63.6533      0.00000
    448      63.7670      0.00000
    449      63.8007      0.00000
    450      63.8632      0.00000
    451      64.1119      0.00000
    452      64.1849      0.00000
    453      64.3015      0.00000
    454      64.4360      0.00000
    455      64.5945      0.00000
    456      64.6827      0.00000
    457      64.7974      0.00000
    458      64.9661      0.00000
    459      65.0878      0.00000
    460      65.2182      0.00000
    461      65.3728      0.00000
    462      65.4764      0.00000
    463      65.5677      0.00000
    464      65.5947      0.00000
    465      65.8799      0.00000
    466      65.9252      0.00000
    467      66.0260      0.00000
    468      66.2749      0.00000
    469      66.3491      0.00000
    470      66.7495      0.00000
    471      66.8736      0.00000
    472      66.9265      0.00000
    473      67.0641      0.00000
    474      67.2600      0.00000
    475      67.2804      0.00000
    476      67.6369      0.00000
    477      68.0788      0.00000
    478      68.1561      0.00000
    479      68.3208      0.00000
    480      68.4093      0.00000
    481      68.4645      0.00000
    482      68.6144      0.00000
    483      68.9059      0.00000
    484      69.1088      0.00000
    485      69.4111      0.00000
    486      69.6479      0.00000
    487      69.7208      0.00000
    488      70.1760      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.212   0.001  -0.007  -0.008  -0.001  -7.438   0.001  -0.007
  0.001  -7.214   0.009   0.009  -0.005   0.001  -7.440   0.009
 -0.007   0.009  -7.220  -0.004  -0.003  -0.007   0.009  -7.446
 -0.008   0.009  -0.004  -7.196   0.001  -0.008   0.009  -0.004
 -0.001  -0.005  -0.003   0.001  -7.234  -0.001  -0.005  -0.003
 -7.438   0.001  -0.007  -0.008  -0.001  -7.654   0.001  -0.007
  0.001  -7.440   0.009   0.009  -0.005   0.001  -7.656   0.009
 -0.007   0.009  -7.446  -0.004  -0.003  -0.007   0.009  -7.662
 -0.008   0.009  -0.004  -7.423   0.001  -0.007   0.009  -0.004
 -0.001  -0.005  -0.003   0.001  -7.460  -0.001  -0.005  -0.003
 -0.005   0.003  -0.003  -0.001  -0.002  -0.005   0.004  -0.004
 -0.009   0.007  -0.006  -0.000  -0.003  -0.010   0.008  -0.006
 -0.063   0.039  -0.035  -0.015  -0.044  -0.064   0.039  -0.036
 -0.015   0.054   0.015  -0.053   0.000  -0.015   0.054   0.015
  0.071  -0.015   0.040   0.039  -0.058   0.072  -0.015   0.040
 -0.082   0.052  -0.046  -0.018  -0.058  -0.083   0.052  -0.047
 -0.018   0.072   0.023  -0.069   0.000  -0.018   0.072   0.022
  0.094  -0.018   0.050   0.052  -0.074   0.095  -0.018   0.051
 total augmentation occupancy for first ion, spin component:           1
  3.185  -0.843   0.627   0.641  -0.188  -4.064   0.904  -0.631  -0.649   0.187  -0.032  -0.030   0.114   0.039  -0.140  -0.006
 -0.843   2.170  -0.201  -0.539  -0.062   0.888  -2.991   0.254   0.571   0.124  -0.190   0.019  -0.095  -0.082  -0.016   0.003
  0.627  -0.201   2.453   0.132  -0.116  -0.605   0.251  -3.432  -0.040   0.070   0.086  -0.014   0.023  -0.067  -0.115   0.004
  0.641  -0.539   0.132   2.342  -0.432  -0.635   0.575  -0.038  -2.978   0.412   0.259  -0.033   0.039   0.091  -0.147  -0.008
 -0.188  -0.062  -0.116  -0.432   2.716   0.185   0.125   0.075   0.402  -3.857   0.069   0.012   0.069  -0.039   0.084   0.007
 -4.064   0.888  -0.605  -0.635   0.185   6.118  -1.024   0.675   0.592  -0.250  -0.071   0.011  -0.100  -0.043   0.091  -0.021
  0.904  -2.991   0.251   0.575   0.125  -1.024   4.802  -0.238  -0.609  -0.229   0.062  -0.013   0.085   0.078  -0.048   0.011
 -0.631   0.254  -3.432  -0.038   0.075   0.675  -0.238   5.182  -0.081   0.008  -0.215   0.008  -0.020   0.089   0.122  -0.014
 -0.649   0.571  -0.040  -2.978   0.402   0.592  -0.609  -0.081   4.700  -0.405  -0.374   0.028  -0.038  -0.030   0.189   0.000
  0.187   0.124   0.070   0.412  -3.857  -0.250  -0.229   0.008  -0.405   5.741  -0.142  -0.010  -0.174   0.043  -0.102  -0.003
 -0.032  -0.190   0.086   0.259   0.069  -0.071   0.062  -0.215  -0.374  -0.142   1.894  -0.091  -0.001   0.030   0.020   0.012
 -0.030   0.019  -0.014  -0.033   0.012   0.011  -0.013   0.008   0.028  -0.010  -0.091   0.007  -0.002  -0.004   0.005   0.001
  0.114  -0.095   0.023   0.039   0.069  -0.100   0.085  -0.020  -0.038  -0.174  -0.001  -0.002   0.219   0.005   0.012  -0.025
  0.039  -0.082  -0.067   0.091  -0.039  -0.043   0.078   0.089  -0.030   0.043   0.030  -0.004   0.005   0.249   0.008  -0.002
 -0.140  -0.016  -0.115  -0.147   0.084   0.091  -0.048   0.122   0.189  -0.102   0.020   0.005   0.012   0.008   0.255  -0.000
 -0.006   0.003   0.004  -0.008   0.007  -0.021   0.011  -0.014   0.000  -0.003   0.012   0.001  -0.025  -0.002  -0.000   0.004
 -0.006   0.001   0.004  -0.003   0.007  -0.002   0.014  -0.006  -0.020  -0.007   0.002   0.001  -0.001  -0.029  -0.002   0.001
  0.010   0.001   0.008   0.018   0.004   0.024  -0.002   0.002  -0.009  -0.016  -0.013  -0.001   0.002   0.000  -0.030  -0.001


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.223E+02 0.473E+02 0.228E+02   -.181E+02 -.505E+02 -.242E+02   -.168E+01 0.777E+00 0.163E+01   -.133E-02 0.113E-01 -.325E-02
   0.213E+02 0.140E+02 -.510E+02   -.213E+02 -.132E+02 0.509E+02   0.777E+00 0.109E+00 0.105E+01   -.118E-01 -.265E-01 -.222E-01
   -.205E+02 -.211E+01 -.136E+02   0.187E+02 0.321E+01 0.122E+02   0.132E+01 -.501E+00 0.881E+00   -.766E-02 -.270E-01 -.968E-02
   -.874E+02 -.279E+02 -.312E+02   0.865E+02 0.312E+02 0.359E+02   0.182E+01 -.226E+01 -.136E+01   0.594E-02 0.173E-01 0.896E-02
   0.577E+02 -.120E+02 -.596E+02   -.604E+02 0.682E+01 0.596E+02   0.457E+00 0.407E+01 0.161E+00   -.388E-01 0.396E-01 -.615E-01
   0.479E+02 -.526E+02 0.742E+02   -.515E+02 0.511E+02 -.772E+02   0.290E+01 0.216E+01 0.578E+00   -.273E-01 0.330E-01 0.569E-01
   0.288E+02 0.611E+02 0.613E+02   -.277E+02 -.607E+02 -.624E+02   -.122E+01 -.586E+00 0.854E+00   -.318E-01 -.368E-01 0.629E-01
   -.125E+02 0.170E+02 -.412E+02   0.838E+01 -.118E+02 0.452E+02   0.363E+01 -.407E+01 -.239E+01   0.517E-01 -.436E-01 -.496E-01
   -.278E+02 -.140E+02 -.182E+02   0.290E+02 0.134E+02 0.164E+02   -.409E+00 0.209E+01 0.160E+01   0.182E-01 0.122E-01 -.315E-01
   0.491E+02 0.271E+02 0.155E+02   -.492E+02 -.277E+02 -.160E+02   -.415E+00 -.611E+00 -.362E+00   0.556E-02 0.596E-02 0.301E-02
   -.710E+02 -.258E+02 0.270E+02   0.724E+02 0.261E+02 -.272E+02   0.579E+00 0.755E-01 -.119E+01   0.177E-02 0.129E-01 0.763E-02
   0.436E+02 -.654E+01 0.805E+01   -.438E+02 0.546E+01 -.714E+01   0.568E+00 -.967E+00 -.271E+00   0.458E-02 -.865E-02 -.608E-03
   -.517E+02 -.952E+01 0.984E+01   0.522E+02 0.101E+02 -.101E+02   -.123E+01 -.159E+00 -.931E+00   -.905E-03 -.121E-01 0.272E-02
   -.582E+02 0.322E+02 -.752E+01   0.576E+02 -.335E+02 0.762E+01   0.129E+01 0.110E+01 0.222E+00   0.971E-02 -.124E-01 0.235E-01
   0.118E+02 -.212E+02 -.338E+02   -.114E+02 0.217E+02 0.343E+02   -.305E+01 0.325E+00 0.186E+00   -.119E-01 0.287E-02 -.236E-01
   0.407E+02 -.292E+02 0.371E+02   -.413E+02 0.282E+02 -.378E+02   0.706E+00 0.599E+00 -.452E+00   0.126E-01 0.492E-02 0.229E-01
 -----------------------------------------------------------------------------------------------
   -.604E+01 -.212E+01 -.193E+00   0.000E+00 -.675E-13 -.711E-14   0.606E+01 0.215E+01 0.212E+00   -.215E-01 -.271E-01 -.135E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.20611      1.78361      5.52470         2.445264     -2.365456      0.199951
      5.95905      4.24528      6.12724         0.747468      0.946345      0.905383
      1.68458      4.46869      1.62085        -0.549077      0.564380     -0.511541
      2.62792      0.20562      2.25646         0.969791      1.064881      3.375416
      0.48954      0.10690      0.29535        -2.284314     -1.041727      0.154329
      0.34361      6.41435      3.70863        -0.717771      0.621753     -2.422022
      0.17018      3.31539      3.79912        -0.143840     -0.240150     -0.228920
      3.55723      3.12331      6.34673        -0.460316      1.098661      1.579547
      3.65017      6.30128      0.23723         0.751183      1.545217     -0.198909
      5.18703      1.92179      2.26232        -0.586739     -1.164818     -0.854993
      2.13777      1.11417      4.91368         1.984069      0.382208     -1.387113
      5.07708      4.89643      2.04445         0.335816     -2.057505      0.629715
      1.96184      4.65744      5.08675        -0.806413      0.427484     -1.170757
      3.01373      3.11294      3.07059         0.752943     -0.226557      0.340464
      1.31024      2.23135      0.90919        -2.631913      0.847397      0.699454
      4.32905      5.55500      4.43013         0.191884     -0.399565     -1.104948
 -----------------------------------------------------------------------------------
    total drift:                               -0.001966      0.002548      0.005057


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.26253758 eV

  energy  without entropy=     -175.28814362  energy(sigma->0) =     -175.27107293
 
 d Force = 0.8928289E-01[ 0.749E-01, 0.104E+00]  d Energy = 0.8925891E-01 0.240E-04
 d Force = 0.1723743E+01[ 0.158E+01, 0.187E+01]  d Ewald  = 0.1723710E+01 0.333E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9812

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.262538  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.935843 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.32: real time    0.32
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.982
     LOOP+:  cpu time    3.29: real time    3.31


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.25: real time    1.25
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.29

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.8360820E-01  (-0.1632184E-04)
 number of electron     111.9999956 magnetization 
 augmentation part       25.2930849 magnetization 

 Broyden mixing:
  rms(total) = 0.44959E-02    rms(broyden)= 0.44880E-02
  rms(prec ) = 0.71083E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6544.80147173
  -Hartree energ DENC   =      -933.13862007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80888858
  PAW double counting   =     15614.67371036   -14762.07816524
  entropy T*S    EENTRO =         0.02596442
  eigenvalues    EBANDS =      -259.54983414
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.34617453 eV

  energy without entropy =     -175.37213895  energy(sigma->0) =     -175.35482934


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.71

 eigenvalue-minimisations  :   974
 total energy-change (2. order) :-0.1520993E-03  (-0.2127942E-03)
 number of electron     111.9999956 magnetization 
 augmentation part       25.2922398 magnetization 

 Broyden mixing:
  rms(total) = 0.49220E-02    rms(broyden)= 0.49197E-02
  rms(prec ) = 0.96355E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4550
  0.4550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6544.80147173
  -Hartree energ DENC   =      -933.14951572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80924027
  PAW double counting   =     15615.97471136   -14763.37862190
  entropy T*S    EENTRO =         0.02595854
  eigenvalues    EBANDS =      -259.53927737
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.34632663 eV

  energy without entropy =     -175.37228517  energy(sigma->0) =     -175.35497948


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.29: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.61

 eigenvalue-minimisations  :   724
 total energy-change (2. order) : 0.3557306E-04  (-0.4479682E-05)
 number of electron     111.9999956 magnetization 
 augmentation part       25.2922398 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6544.80147173
  -Hartree energ DENC   =      -933.14299905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80929661
  PAW double counting   =     15616.31134688   -14763.71523783
  entropy T*S    EENTRO =         0.02596534
  eigenvalues    EBANDS =      -259.54572852
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.34629106 eV

  energy without entropy =     -175.37225639  energy(sigma->0) =     -175.35494617


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3973       2 -36.3634       3 -36.7651       4 -36.4937       5 -33.8315
       6 -33.7937       7 -33.7887       8 -33.7921       9 -34.4608      10 -35.2728
      11 -34.5692      12 -34.7892      13 -38.8980      14 -38.8688      15 -38.7144
      16 -38.5649
 
 
 
 E-fermi :   6.6209     XC(G=0): -12.6412     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4549      2.00000
      2     -24.3794      2.00000
      3     -24.3607      2.00000
      4     -24.3245      2.00000
      5     -24.2615      2.00000
      6     -24.2277      2.00000
      7     -24.2069      2.00000
      8     -24.1596      2.00000
      9     -24.1240      2.00000
     10     -24.1007      2.00000
     11     -24.0616      2.00000
     12     -23.9615      2.00000
     13      -1.3547      2.00000
     14       1.2311      2.00000
     15       1.3384      2.00000
     16       1.5170      2.00000
     17       1.7331      2.00000
     18       1.8448      2.00000
     19       1.9188      2.00000
     20       2.0573      2.00000
     21       2.1936      2.00000
     22       2.2265      2.00000
     23       2.3637      2.00000
     24       2.6287      2.00000
     25       2.6752      2.00000
     26       2.7358      2.00000
     27       2.9530      2.00000
     28       3.0828      2.00000
     29       3.1949      2.00000
     30       3.2611      2.00000
     31       3.4834      2.00000
     32       3.5386      2.00000
     33       3.6681      2.00000
     34       3.7020      2.00000
     35       3.8382      2.00000
     36       3.9282      2.00000
     37       4.0059      2.00000
     38       4.1231      2.00000
     39       4.2537      2.00000
     40       4.3390      2.00000
     41       4.4492      2.00000
     42       4.5311      2.00000
     43       4.6164      2.00000
     44       4.6406      2.00000
     45       4.7638      2.00000
     46       4.9311      2.00000
     47       5.0480      2.00000
     48       5.1599      2.00000
     49       5.3424      2.00000
     50       5.3687      2.00000
     51       5.5200      2.00000
     52       5.6226      2.00000
     53       5.8095      2.00000
     54       5.9953      2.00000
     55       6.0819      2.00000
     56       6.4973      2.07063
     57       6.7445     -0.07063
     58       7.0474     -0.00000
     59       7.1039     -0.00000
     60       7.2255     -0.00000
     61       7.3428     -0.00000
     62       7.6205     -0.00000
     63       7.6723     -0.00000
     64       7.7403     -0.00000
     65       7.8672     -0.00000
     66       8.0262     -0.00000
     67       8.0677     -0.00000
     68       8.2410     -0.00000
     69       8.3273     -0.00000
     70       8.4833     -0.00000
     71       8.5036     -0.00000
     72       8.7698     -0.00000
     73       8.8136     -0.00000
     74       9.0727     -0.00000
     75       9.2019     -0.00000
     76       9.3037     -0.00000
     77       9.4376     -0.00000
     78       9.5164      0.00000
     79       9.5850      0.00000
     80       9.6235      0.00000
     81       9.7772      0.00000
     82       9.8725      0.00000
     83       9.8934      0.00000
     84      10.1149      0.00000
     85      10.1566      0.00000
     86      10.2986      0.00000
     87      10.3744      0.00000
     88      10.6088      0.00000
     89      10.6578      0.00000
     90      10.7845      0.00000
     91      10.8955      0.00000
     92      11.0116      0.00000
     93      11.0714      0.00000
     94      11.1938      0.00000
     95      11.3290      0.00000
     96      11.4044      0.00000
     97      11.5897      0.00000
     98      11.7336      0.00000
     99      11.9615      0.00000
    100      12.2097      0.00000
    101      12.4406      0.00000
    102      12.5963      0.00000
    103      12.6652      0.00000
    104      12.9232      0.00000
    105      13.2698      0.00000
    106      15.0509      0.00000
    107      15.2115      0.00000
    108      15.4910      0.00000
    109      15.8182      0.00000
    110      16.1388      0.00000
    111      16.7371      0.00000
    112      16.9230      0.00000
    113      17.2802      0.00000
    114      17.4966      0.00000
    115      17.6466      0.00000
    116      17.7898      0.00000
    117      18.2330      0.00000
    118      18.2632      0.00000
    119      18.6030      0.00000
    120      18.9339      0.00000
    121      19.2159      0.00000
    122      19.2814      0.00000
    123      19.4989      0.00000
    124      19.7523      0.00000
    125      20.0086      0.00000
    126      20.2126      0.00000
    127      20.3328      0.00000
    128      20.4302      0.00000
    129      20.4910      0.00000
    130      20.6312      0.00000
    131      20.6602      0.00000
    132      20.9383      0.00000
    133      21.0975      0.00000
    134      21.5055      0.00000
    135      21.6422      0.00000
    136      21.8715      0.00000
    137      22.1672      0.00000
    138      22.2208      0.00000
    139      22.4245      0.00000
    140      22.6303      0.00000
    141      22.7893      0.00000
    142      22.7974      0.00000
    143      23.0811      0.00000
    144      23.2704      0.00000
    145      23.6372      0.00000
    146      23.7871      0.00000
    147      24.0065      0.00000
    148      24.0920      0.00000
    149      24.2103      0.00000
    150      24.4000      0.00000
    151      24.5334      0.00000
    152      24.8139      0.00000
    153      25.0717      0.00000
    154      25.2504      0.00000
    155      25.3621      0.00000
    156      25.5453      0.00000
    157      25.9779      0.00000
    158      26.0399      0.00000
    159      26.0964      0.00000
    160      26.3295      0.00000
    161      26.6540      0.00000
    162      26.7429      0.00000
    163      26.8764      0.00000
    164      26.9948      0.00000
    165      27.2857      0.00000
    166      27.5293      0.00000
    167      27.8122      0.00000
    168      27.9713      0.00000
    169      28.1146      0.00000
    170      28.4933      0.00000
    171      28.5868      0.00000
    172      28.7714      0.00000
    173      28.8854      0.00000
    174      29.2089      0.00000
    175      29.3832      0.00000
    176      29.5433      0.00000
    177      29.6406      0.00000
    178      29.9106      0.00000
    179      30.1270      0.00000
    180      30.2179      0.00000
    181      30.4545      0.00000
    182      30.5526      0.00000
    183      30.7353      0.00000
    184      31.0299      0.00000
    185      31.2956      0.00000
    186      31.4027      0.00000
    187      31.5715      0.00000
    188      31.8616      0.00000
    189      31.9641      0.00000
    190      32.1298      0.00000
    191      32.2284      0.00000
    192      32.3948      0.00000
    193      32.6960      0.00000
    194      32.8234      0.00000
    195      33.0265      0.00000
    196      33.1450      0.00000
    197      33.2646      0.00000
    198      33.4827      0.00000
    199      33.5906      0.00000
    200      33.6183      0.00000
    201      33.8699      0.00000
    202      34.0229      0.00000
    203      34.2046      0.00000
    204      34.3916      0.00000
    205      34.4326      0.00000
    206      34.5489      0.00000
    207      34.5606      0.00000
    208      34.6381      0.00000
    209      34.7709      0.00000
    210      34.8048      0.00000
    211      34.9345      0.00000
    212      35.1184      0.00000
    213      35.3775      0.00000
    214      35.4077      0.00000
    215      35.5007      0.00000
    216      35.8453      0.00000
    217      35.9311      0.00000
    218      36.0400      0.00000
    219      36.2758      0.00000
    220      36.3452      0.00000
    221      36.4719      0.00000
    222      36.8011      0.00000
    223      36.9985      0.00000
    224      37.0584      0.00000
    225      37.2099      0.00000
    226      37.2931      0.00000
    227      37.4059      0.00000
    228      37.6225      0.00000
    229      37.7648      0.00000
    230      37.8922      0.00000
    231      38.0818      0.00000
    232      38.2166      0.00000
    233      38.3905      0.00000
    234      38.4580      0.00000
    235      38.6287      0.00000
    236      38.6990      0.00000
    237      38.7689      0.00000
    238      39.0813      0.00000
    239      39.1601      0.00000
    240      39.2813      0.00000
    241      39.4047      0.00000
    242      39.5640      0.00000
    243      39.6281      0.00000
    244      39.8664      0.00000
    245      40.0714      0.00000
    246      40.1616      0.00000
    247      40.3318      0.00000
    248      40.3968      0.00000
    249      40.5250      0.00000
    250      40.5773      0.00000
    251      40.9017      0.00000
    252      41.0767      0.00000
    253      41.2139      0.00000
    254      41.2445      0.00000
    255      41.3234      0.00000
    256      41.4352      0.00000
    257      41.5292      0.00000
    258      41.5837      0.00000
    259      41.6509      0.00000
    260      41.6801      0.00000
    261      41.6977      0.00000
    262      41.7251      0.00000
    263      41.7329      0.00000
    264      41.7489      0.00000
    265      41.7742      0.00000
    266      41.7920      0.00000
    267      41.8262      0.00000
    268      41.8552      0.00000
    269      41.8795      0.00000
    270      41.9112      0.00000
    271      41.9514      0.00000
    272      41.9818      0.00000
    273      42.0001      0.00000
    274      42.0683      0.00000
    275      42.0732      0.00000
    276      42.0892      0.00000
    277      42.1427      0.00000
    278      42.1530      0.00000
    279      42.1562      0.00000
    280      42.2430      0.00000
    281      42.2707      0.00000
    282      42.2775      0.00000
    283      42.3054      0.00000
    284      42.3771      0.00000
    285      42.4145      0.00000
    286      42.4769      0.00000
    287      42.5653      0.00000
    288      42.5794      0.00000
    289      42.6060      0.00000
    290      42.7201      0.00000
    291      42.9945      0.00000
    292      43.1002      0.00000
    293      43.1777      0.00000
    294      43.3570      0.00000
    295      43.5927      0.00000
    296      43.6387      0.00000
    297      43.8059      0.00000
    298      43.9010      0.00000
    299      43.9777      0.00000
    300      44.1223      0.00000
    301      44.3886      0.00000
    302      44.5715      0.00000
    303      44.7774      0.00000
    304      44.8645      0.00000
    305      45.0173      0.00000
    306      45.0790      0.00000
    307      45.2743      0.00000
    308      45.4253      0.00000
    309      45.6020      0.00000
    310      45.6464      0.00000
    311      45.9057      0.00000
    312      46.0438      0.00000
    313      46.1931      0.00000
    314      46.3915      0.00000
    315      46.5574      0.00000
    316      46.6058      0.00000
    317      46.6739      0.00000
    318      46.8534      0.00000
    319      47.0466      0.00000
    320      47.0878      0.00000
    321      47.2305      0.00000
    322      47.2616      0.00000
    323      47.3855      0.00000
    324      47.4724      0.00000
    325      47.5313      0.00000
    326      47.5683      0.00000
    327      47.6038      0.00000
    328      47.6684      0.00000
    329      47.7277      0.00000
    330      47.7768      0.00000
    331      47.8510      0.00000
    332      47.8862      0.00000
    333      47.9829      0.00000
    334      48.0542      0.00000
    335      48.1885      0.00000
    336      48.2098      0.00000
    337      48.3905      0.00000
    338      48.4812      0.00000
    339      48.7782      0.00000
    340      48.9387      0.00000
    341      49.0009      0.00000
    342      49.0854      0.00000
    343      49.2284      0.00000
    344      49.3668      0.00000
    345      49.4677      0.00000
    346      49.5451      0.00000
    347      49.8716      0.00000
    348      50.1742      0.00000
    349      50.2377      0.00000
    350      50.4071      0.00000
    351      50.4817      0.00000
    352      50.5278      0.00000
    353      50.8227      0.00000
    354      50.8501      0.00000
    355      50.9990      0.00000
    356      51.3050      0.00000
    357      51.4149      0.00000
    358      51.4857      0.00000
    359      51.6370      0.00000
    360      51.7694      0.00000
    361      52.0109      0.00000
    362      52.2213      0.00000
    363      52.3301      0.00000
    364      52.4740      0.00000
    365      52.6181      0.00000
    366      52.6966      0.00000
    367      52.8598      0.00000
    368      52.9808      0.00000
    369      53.2151      0.00000
    370      53.3075      0.00000
    371      53.5171      0.00000
    372      53.6300      0.00000
    373      53.7503      0.00000
    374      53.8556      0.00000
    375      53.9241      0.00000
    376      54.1340      0.00000
    377      54.1538      0.00000
    378      54.4143      0.00000
    379      54.5852      0.00000
    380      54.6027      0.00000
    381      54.8038      0.00000
    382      54.8656      0.00000
    383      54.9741      0.00000
    384      55.0102      0.00000
    385      55.3639      0.00000
    386      55.5315      0.00000
    387      55.6380      0.00000
    388      55.7692      0.00000
    389      55.9013      0.00000
    390      55.9530      0.00000
    391      56.4020      0.00000
    392      56.4415      0.00000
    393      56.5297      0.00000
    394      56.6330      0.00000
    395      56.7425      0.00000
    396      56.8238      0.00000
    397      56.8684      0.00000
    398      57.0103      0.00000
    399      57.1912      0.00000
    400      57.2520      0.00000
    401      57.4211      0.00000
    402      57.4885      0.00000
    403      57.7752      0.00000
    404      57.8511      0.00000
    405      57.9903      0.00000
    406      58.0879      0.00000
    407      58.2133      0.00000
    408      58.3610      0.00000
    409      58.4641      0.00000
    410      58.5362      0.00000
    411      58.6389      0.00000
    412      58.7248      0.00000
    413      58.9113      0.00000
    414      59.0809      0.00000
    415      59.1832      0.00000
    416      59.2896      0.00000
    417      59.4733      0.00000
    418      59.6099      0.00000
    419      59.6956      0.00000
    420      59.8764      0.00000
    421      60.1053      0.00000
    422      60.1890      0.00000
    423      60.3582      0.00000
    424      60.4773      0.00000
    425      60.6064      0.00000
    426      60.8682      0.00000
    427      61.0551      0.00000
    428      61.1634      0.00000
    429      61.2352      0.00000
    430      61.3092      0.00000
    431      61.5298      0.00000
    432      61.6688      0.00000
    433      61.9176      0.00000
    434      62.1793      0.00000
    435      62.2638      0.00000
    436      62.2903      0.00000
    437      62.3810      0.00000
    438      62.4678      0.00000
    439      62.5123      0.00000
    440      62.7314      0.00000
    441      62.8863      0.00000
    442      63.0324      0.00000
    443      63.1035      0.00000
    444      63.1730      0.00000
    445      63.3303      0.00000
    446      63.4099      0.00000
    447      63.6502      0.00000
    448      63.7880      0.00000
    449      63.8075      0.00000
    450      63.8624      0.00000
    451      64.1226      0.00000
    452      64.1874      0.00000
    453      64.3100      0.00000
    454      64.4400      0.00000
    455      64.5983      0.00000
    456      64.6780      0.00000
    457      64.8103      0.00000
    458      64.9846      0.00000
    459      65.0919      0.00000
    460      65.2217      0.00000
    461      65.3656      0.00000
    462      65.4788      0.00000
    463      65.5649      0.00000
    464      65.5955      0.00000
    465      65.8528      0.00000
    466      65.9350      0.00000
    467      66.0255      0.00000
    468      66.2871      0.00000
    469      66.3669      0.00000
    470      66.7560      0.00000
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    472      66.9295      0.00000
    473      67.0749      0.00000
    474      67.2293      0.00000
    475      67.2790      0.00000
    476      67.6566      0.00000
    477      68.0981      0.00000
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    479      68.2926      0.00000
    480      68.4266      0.00000
    481      68.4944      0.00000
    482      68.6114      0.00000
    483      68.9077      0.00000
    484      69.0907      0.00000
    485      69.4190      0.00000
    486      69.6432      0.00000
    487      69.7880      0.00000
    488      70.1861      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.213   0.001  -0.007  -0.007  -0.001  -7.439   0.001  -0.007
  0.001  -7.215   0.010   0.008  -0.005   0.001  -7.441   0.010
 -0.007   0.010  -7.223  -0.004  -0.001  -0.007   0.010  -7.449
 -0.007   0.008  -0.004  -7.200   0.002  -0.007   0.008  -0.004
 -0.001  -0.005  -0.001   0.002  -7.236  -0.001  -0.005  -0.001
 -7.439   0.001  -0.007  -0.007  -0.001  -7.655   0.001  -0.007
  0.001  -7.441   0.010   0.008  -0.005   0.001  -7.657   0.010
 -0.007   0.010  -7.449  -0.004  -0.001  -0.007   0.010  -7.665
 -0.007   0.008  -0.004  -7.426   0.002  -0.007   0.008  -0.004
 -0.001  -0.005  -0.001   0.002  -7.462  -0.001  -0.005  -0.001
 -0.005   0.003  -0.003  -0.001  -0.001  -0.005   0.003  -0.003
 -0.009   0.007  -0.005  -0.001  -0.002  -0.009   0.007  -0.005
 -0.062   0.038  -0.033  -0.015  -0.041  -0.063   0.039  -0.033
 -0.015   0.051   0.014  -0.051   0.000  -0.015   0.051   0.014
  0.068  -0.015   0.039   0.039  -0.056   0.068  -0.015   0.039
 -0.080   0.050  -0.043  -0.018  -0.054  -0.081   0.051  -0.044
 -0.018   0.068   0.022  -0.067   0.000  -0.018   0.068   0.021
  0.089  -0.018   0.049   0.051  -0.073   0.090  -0.018   0.050
 total augmentation occupancy for first ion, spin component:           1
  3.122  -0.811   0.603   0.611  -0.187  -3.999   0.872  -0.611  -0.624   0.188  -0.032  -0.029   0.107   0.038  -0.132  -0.005
 -0.811   2.160  -0.206  -0.526  -0.062   0.856  -2.979   0.263   0.559   0.121  -0.188   0.018  -0.093  -0.077  -0.017   0.003
  0.603  -0.206   2.448   0.118  -0.104  -0.584   0.260  -3.431  -0.030   0.058   0.082  -0.014   0.020  -0.067  -0.110   0.004
  0.611  -0.526   0.118   2.318  -0.419  -0.609   0.563  -0.028  -2.958   0.406   0.255  -0.031   0.037   0.086  -0.144  -0.007
 -0.187  -0.062  -0.104  -0.419   2.705   0.184   0.122   0.064   0.396  -3.846   0.073   0.010   0.067  -0.037   0.080   0.007
 -3.999   0.856  -0.584  -0.609   0.184   6.053  -0.994   0.657   0.566  -0.252  -0.072   0.010  -0.097  -0.041   0.082  -0.021
  0.872  -2.979   0.260   0.563   0.122  -0.994   4.794  -0.249  -0.599  -0.223   0.059  -0.014   0.083   0.072  -0.046   0.011
 -0.611   0.263  -3.431  -0.028   0.064   0.657  -0.249   5.179  -0.088   0.019  -0.211   0.008  -0.016   0.087   0.117  -0.014
 -0.624   0.559  -0.030  -2.958   0.396   0.566  -0.599  -0.088   4.678  -0.400  -0.371   0.026  -0.035  -0.029   0.189  -0.000
  0.188   0.121   0.058   0.406  -3.846  -0.252  -0.223   0.019  -0.400   5.723  -0.145  -0.008  -0.171   0.044  -0.099  -0.002
 -0.032  -0.188   0.082   0.255   0.073  -0.072   0.059  -0.211  -0.371  -0.145   1.894  -0.091  -0.003   0.029   0.019   0.012
 -0.029   0.018  -0.014  -0.031   0.010   0.010  -0.014   0.008   0.026  -0.008  -0.091   0.007  -0.002  -0.004   0.005   0.001
  0.107  -0.093   0.020   0.037   0.067  -0.097   0.083  -0.016  -0.035  -0.171  -0.003  -0.002   0.220   0.006   0.011  -0.025
  0.038  -0.077  -0.067   0.086  -0.037  -0.041   0.072   0.087  -0.029   0.044   0.029  -0.004   0.006   0.248   0.009  -0.002
 -0.132  -0.017  -0.110  -0.144   0.080   0.082  -0.046   0.117   0.189  -0.099   0.019   0.005   0.011   0.009   0.254  -0.000
 -0.005   0.003   0.004  -0.007   0.007  -0.021   0.011  -0.014  -0.000  -0.002   0.012   0.001  -0.025  -0.002  -0.000   0.004
 -0.006   0.001   0.004  -0.002   0.006  -0.003   0.013  -0.006  -0.020  -0.007   0.002   0.001  -0.001  -0.029  -0.002   0.001
  0.010   0.001   0.007   0.018   0.004   0.023  -0.002   0.002  -0.009  -0.015  -0.013  -0.001   0.002  -0.000  -0.030  -0.001


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.230E+02 0.454E+02 0.224E+02   -.190E+02 -.483E+02 -.238E+02   -.155E+01 0.778E+00 0.166E+01   -.934E-03 -.113E-02 0.101E-02
   0.208E+02 0.155E+02 -.503E+02   -.208E+02 -.147E+02 0.501E+02   0.777E+00 0.130E+00 0.104E+01   -.216E-03 0.307E-02 0.343E-02
   -.220E+02 0.213E+01 -.123E+02   0.202E+02 -.161E+01 0.109E+02   0.143E+01 -.385E+00 0.867E+00   0.203E-02 0.894E-03 0.303E-02
   -.871E+02 -.302E+02 -.306E+02   0.863E+02 0.337E+02 0.354E+02   0.166E+01 -.213E+01 -.143E+01   -.233E-02 -.243E-03 -.454E-02
   0.562E+02 -.130E+02 -.586E+02   -.590E+02 0.787E+01 0.586E+02   0.477E+00 0.411E+01 0.156E+00   0.817E-02 -.209E-03 0.127E-01
   0.460E+02 -.557E+02 0.724E+02   -.494E+02 0.544E+02 -.752E+02   0.276E+01 0.212E+01 0.447E+00   0.249E-02 -.175E-02 -.119E-01
   0.270E+02 0.634E+02 0.599E+02   -.258E+02 -.630E+02 -.607E+02   -.129E+01 -.744E+00 0.733E+00   0.535E-02 0.301E-02 -.158E-01
   -.106E+02 0.165E+02 -.420E+02   0.657E+01 -.115E+02 0.459E+02   0.350E+01 -.393E+01 -.233E+01   -.511E-02 0.357E-02 0.847E-02
   -.272E+02 -.133E+02 -.178E+02   0.284E+02 0.128E+02 0.159E+02   -.435E+00 0.191E+01 0.162E+01   -.272E-02 -.880E-03 0.501E-02
   0.485E+02 0.273E+02 0.158E+02   -.486E+02 -.279E+02 -.163E+02   -.357E+00 -.638E+00 -.323E+00   -.276E-04 -.188E-03 -.117E-03
   -.701E+02 -.260E+02 0.278E+02   0.715E+02 0.263E+02 -.280E+02   0.586E+00 -.136E-01 -.125E+01   -.176E-03 -.522E-03 -.156E-03
   0.448E+02 -.628E+01 0.994E+01   -.450E+02 0.521E+01 -.908E+01   0.550E+00 -.986E+00 -.376E+00   -.603E-03 0.697E-03 -.901E-04
   -.516E+02 -.861E+01 0.886E+01   0.520E+02 0.919E+01 -.908E+01   -.124E+01 -.147E+00 -.798E+00   -.990E-04 0.930E-03 -.848E-03
   -.558E+02 0.328E+02 -.631E+01   0.551E+02 -.339E+02 0.630E+01   0.129E+01 0.106E+01 0.180E+00   -.264E-02 0.828E-03 -.524E-02
   0.106E+02 -.228E+02 -.345E+02   -.100E+02 0.235E+02 0.351E+02   -.310E+01 0.314E+00 0.185E+00   0.165E-02 -.195E-02 0.487E-02
   0.418E+02 -.290E+02 0.355E+02   -.424E+02 0.280E+02 -.360E+02   0.741E+00 0.552E+00 -.435E+00   -.174E-03 -.654E-03 -.250E-02
 -----------------------------------------------------------------------------------------------
   -.581E+01 -.201E+01 0.548E-01   0.142E-13 -.355E-14 -.711E-14   0.579E+01 0.200E+01 -.492E-01   0.465E-02 0.547E-02 -.272E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.21368      1.77492      5.51832         2.425362     -2.176366      0.279186
      5.95826      4.25231      6.13360         0.773902      0.849609      0.766991
      1.68114      4.48508      1.62146        -0.375851      0.128172     -0.511584
      2.63192      0.18897      2.26410         0.838225      1.384271      3.342655
      0.49261      0.10812      0.29143        -2.278971     -1.025705      0.213198
      0.34086      6.40762      3.70140        -0.629375      0.777857     -2.373213
      0.15884      3.32003      3.79216        -0.116970     -0.336466     -0.137022
      3.56395      3.12203      6.34643        -0.576256      1.100924      1.552045
      3.65227      6.31077      0.23903         0.721314      1.396817     -0.261728
      5.18142      1.91973      2.25992        -0.473560     -1.254423     -0.814007
      2.13391      1.11870      4.91774         1.969566      0.258692     -1.485366
      5.07850      4.89604      2.04983         0.321601     -2.051640      0.479090
      1.96289      4.65134      5.08144        -0.798208      0.435294     -1.021972
      3.01650      3.10854      3.07447         0.552453     -0.099924      0.160032
      1.31065      2.22992      0.90866        -2.563332      1.015868      0.805671
      4.32898      5.55762      4.42828         0.199908     -0.401610     -0.991117
 -----------------------------------------------------------------------------------
    total drift:                               -0.010193      0.001371      0.002859


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.34629106 eV

  energy  without entropy=     -175.37225639  energy(sigma->0) =     -175.35494617
 
 d Force = 0.8377858E-01[ 0.694E-01, 0.981E-01]  d Energy = 0.8375347E-01 0.251E-04
 d Force = 0.1807403E+01[ 0.166E+01, 0.196E+01]  d Ewald  = 0.1807356E+01 0.477E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9823

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.346291  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.019597 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.32: real time    0.32
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.984
     LOOP+:  cpu time    3.34: real time    3.36


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: real time    1.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.7758986E-01  (-0.1202128E-04)
 number of electron     111.9999962 magnetization 
 augmentation part       25.2888453 magnetization 

 Broyden mixing:
  rms(total) = 0.44428E-02    rms(broyden)= 0.44308E-02
  rms(prec ) = 0.64135E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6546.66884722
  -Hartree energ DENC   =      -931.68646062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80282688
  PAW double counting   =     15604.46033435   -14751.86827837
  entropy T*S    EENTRO =         0.02359035
  eigenvalues    EBANDS =      -259.21255857
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.42391649 eV

  energy without entropy =     -175.44750684  energy(sigma->0) =     -175.43177994


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.9325964E-04  (-0.1693299E-03)
 number of electron     111.9999962 magnetization 
 augmentation part       25.2884344 magnetization 

 Broyden mixing:
  rms(total) = 0.39093E-02    rms(broyden)= 0.39050E-02
  rms(prec ) = 0.66772E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5937
  0.5937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6546.66884722
  -Hartree energ DENC   =      -931.72286347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80121343
  PAW double counting   =     15603.46200416   -14750.87014566
  entropy T*S    EENTRO =         0.02285130
  eigenvalues    EBANDS =      -259.17692591
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.42400975 eV

  energy without entropy =     -175.44686105  energy(sigma->0) =     -175.43162685


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.29: real time    0.29
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.59: real time    0.60

 eigenvalue-minimisations  :   724
 total energy-change (2. order) : 0.1696895E-04  (-0.4394359E-05)
 number of electron     111.9999962 magnetization 
 augmentation part       25.2884344 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6546.66884722
  -Hartree energ DENC   =      -931.70994208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80227012
  PAW double counting   =     15603.13240856   -14750.54147947
  entropy T*S    EENTRO =         0.02304731
  eigenvalues    EBANDS =      -259.18804022
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.42399278 eV

  energy without entropy =     -175.44704009  energy(sigma->0) =     -175.43167522


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4019       2 -36.3634       3 -36.7718       4 -36.4903       5 -33.8163
       6 -33.7903       7 -33.7821       8 -33.7970       9 -34.4591      10 -35.2710
      11 -34.5757      12 -34.7719      13 -38.9115      14 -38.8746      15 -38.7213
      16 -38.5641
 
 
 
 E-fermi :   6.6498     XC(G=0): -12.6420     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4470      2.00000
      2     -24.3733      2.00000
      3     -24.3542      2.00000
      4     -24.3222      2.00000
      5     -24.2534      2.00000
      6     -24.2272      2.00000
      7     -24.1995      2.00000
      8     -24.1608      2.00000
      9     -24.1201      2.00000
     10     -24.0927      2.00000
     11     -24.0566      2.00000
     12     -23.9580      2.00000
     13      -1.3554      2.00000
     14       1.2361      2.00000
     15       1.3478      2.00000
     16       1.5184      2.00000
     17       1.7330      2.00000
     18       1.8446      2.00000
     19       1.9114      2.00000
     20       2.0527      2.00000
     21       2.1931      2.00000
     22       2.2400      2.00000
     23       2.3759      2.00000
     24       2.6294      2.00000
     25       2.6774      2.00000
     26       2.7330      2.00000
     27       2.9511      2.00000
     28       3.0934      2.00000
     29       3.2014      2.00000
     30       3.2660      2.00000
     31       3.4831      2.00000
     32       3.5496      2.00000
     33       3.6712      2.00000
     34       3.6944      2.00000
     35       3.8476      2.00000
     36       3.9419      2.00000
     37       4.0074      2.00000
     38       4.1282      2.00000
     39       4.2602      2.00000
     40       4.3376      2.00000
     41       4.4593      2.00000
     42       4.5179      2.00000
     43       4.6039      2.00000
     44       4.6446      2.00000
     45       4.7704      2.00000
     46       4.9391      2.00000
     47       5.0509      2.00000
     48       5.1570      2.00000
     49       5.3481      2.00000
     50       5.3712      2.00000
     51       5.5291      2.00000
     52       5.6135      2.00000
     53       5.8199      2.00000
     54       5.9944      2.00000
     55       6.0895      2.00000
     56       6.4994      2.05924
     57       6.7585     -0.05924
     58       7.0428     -0.00000
     59       7.1133     -0.00000
     60       7.2146     -0.00000
     61       7.3429     -0.00000
     62       7.6288     -0.00000
     63       7.6711     -0.00000
     64       7.7389     -0.00000
     65       7.8669     -0.00000
     66       8.0328     -0.00000
     67       8.0669     -0.00000
     68       8.2322     -0.00000
     69       8.3362     -0.00000
     70       8.4756     -0.00000
     71       8.5091     -0.00000
     72       8.7536     -0.00000
     73       8.8202     -0.00000
     74       9.0818     -0.00000
     75       9.1975     -0.00000
     76       9.3078     -0.00000
     77       9.4325     -0.00000
     78       9.5028      0.00000
     79       9.5976      0.00000
     80       9.6234      0.00000
     81       9.7687      0.00000
     82       9.8523      0.00000
     83       9.8889      0.00000
     84      10.1242      0.00000
     85      10.1534      0.00000
     86      10.2953      0.00000
     87      10.3821      0.00000
     88      10.5964      0.00000
     89      10.6552      0.00000
     90      10.7938      0.00000
     91      10.8939      0.00000
     92      11.0156      0.00000
     93      11.0730      0.00000
     94      11.1953      0.00000
     95      11.3183      0.00000
     96      11.4037      0.00000
     97      11.5819      0.00000
     98      11.7176      0.00000
     99      11.9652      0.00000
    100      12.2096      0.00000
    101      12.4270      0.00000
    102      12.5905      0.00000
    103      12.6510      0.00000
    104      12.9126      0.00000
    105      13.2589      0.00000
    106      15.0674      0.00000
    107      15.2176      0.00000
    108      15.5083      0.00000
    109      15.8419      0.00000
    110      16.1339      0.00000
    111      16.7459      0.00000
    112      16.9032      0.00000
    113      17.2828      0.00000
    114      17.4858      0.00000
    115      17.6605      0.00000
    116      17.7801      0.00000
    117      18.2380      0.00000
    118      18.2595      0.00000
    119      18.5965      0.00000
    120      18.9476      0.00000
    121      19.2161      0.00000
    122      19.2866      0.00000
    123      19.4942      0.00000
    124      19.7554      0.00000
    125      19.9961      0.00000
    126      20.2313      0.00000
    127      20.3122      0.00000
    128      20.4298      0.00000
    129      20.4833      0.00000
    130      20.6538      0.00000
    131      20.6641      0.00000
    132      20.9350      0.00000
    133      21.0949      0.00000
    134      21.4976      0.00000
    135      21.6306      0.00000
    136      21.8691      0.00000
    137      22.1619      0.00000
    138      22.2171      0.00000
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    488      70.1845      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.213   0.001  -0.007  -0.007  -0.001  -7.439   0.001  -0.007
  0.001  -7.215   0.010   0.008  -0.005   0.001  -7.441   0.010
 -0.007   0.010  -7.225  -0.003  -0.000  -0.007   0.010  -7.451
 -0.007   0.008  -0.003  -7.203   0.002  -0.007   0.008  -0.003
 -0.001  -0.005  -0.000   0.002  -7.236  -0.001  -0.005  -0.000
 -7.439   0.001  -0.007  -0.007  -0.001  -7.655   0.001  -0.007
  0.001  -7.441   0.010   0.008  -0.005   0.001  -7.657   0.010
 -0.007   0.010  -7.451  -0.003  -0.000  -0.007   0.010  -7.667
 -0.007   0.008  -0.003  -7.429   0.002  -0.007   0.008  -0.003
 -0.001  -0.005  -0.000   0.002  -7.462  -0.001  -0.005  -0.000
 -0.005   0.003  -0.002  -0.001  -0.000  -0.005   0.003  -0.002
 -0.008   0.007  -0.004  -0.001  -0.000  -0.009   0.007  -0.004
 -0.061   0.037  -0.031  -0.015  -0.038  -0.061   0.037  -0.031
 -0.015   0.048   0.014  -0.050   0.000  -0.015   0.048   0.014
  0.063  -0.015   0.038   0.038  -0.054   0.064  -0.015   0.038
 -0.078   0.049  -0.040  -0.018  -0.050  -0.079   0.050  -0.041
 -0.018   0.063   0.021  -0.065   0.000  -0.018   0.063   0.021
  0.083  -0.018   0.048   0.049  -0.070   0.084  -0.018   0.049
 total augmentation occupancy for first ion, spin component:           1
  3.042  -0.773   0.576   0.576  -0.185  -3.911   0.834  -0.587  -0.593   0.187  -0.035  -0.028   0.099   0.036  -0.125  -0.005
 -0.773   2.137  -0.208  -0.509  -0.060   0.817  -2.950   0.271   0.543   0.116  -0.187   0.018  -0.091  -0.072  -0.018   0.004
  0.576  -0.208   2.428   0.104  -0.092  -0.560   0.267  -3.411  -0.020   0.048   0.076  -0.013   0.016  -0.067  -0.104   0.004
  0.576  -0.509   0.104   2.283  -0.405  -0.578   0.546  -0.017  -2.921   0.397   0.250  -0.030   0.035   0.080  -0.141  -0.007
 -0.185  -0.060  -0.092  -0.405   2.680   0.183   0.117   0.053   0.388  -3.815   0.078   0.009   0.064  -0.035   0.075   0.006
 -3.911   0.817  -0.560  -0.578   0.183   5.959  -0.957   0.634   0.536  -0.252  -0.071   0.009  -0.094  -0.040   0.074  -0.020
  0.834  -2.950   0.267   0.546   0.117  -0.957   4.765  -0.261  -0.584  -0.215   0.057  -0.013   0.082   0.065  -0.044   0.010
 -0.587   0.271  -3.411  -0.017   0.053   0.634  -0.261   5.155  -0.093   0.029  -0.206   0.008  -0.012   0.085   0.111  -0.013
 -0.593   0.543  -0.020  -2.921   0.388   0.536  -0.584  -0.093   4.636  -0.392  -0.367   0.024  -0.032  -0.027   0.188  -0.001
  0.187   0.116   0.048   0.397  -3.815  -0.252  -0.215   0.029  -0.392   5.684  -0.146  -0.006  -0.165   0.044  -0.094  -0.001
 -0.035  -0.187   0.076   0.250   0.078  -0.071   0.057  -0.206  -0.367  -0.146   1.894  -0.091  -0.004   0.028   0.019   0.011
 -0.028   0.018  -0.013  -0.030   0.009   0.009  -0.013   0.008   0.024  -0.006  -0.091   0.007  -0.002  -0.004   0.005   0.001
  0.099  -0.091   0.016   0.035   0.064  -0.094   0.082  -0.012  -0.032  -0.165  -0.004  -0.002   0.223   0.007   0.010  -0.025
  0.036  -0.072  -0.067   0.080  -0.035  -0.040   0.065   0.085  -0.027   0.044   0.028  -0.004   0.007   0.248   0.009  -0.002
 -0.125  -0.018  -0.104  -0.141   0.075   0.074  -0.044   0.111   0.188  -0.094   0.019   0.005   0.010   0.009   0.253  -0.000
 -0.005   0.004   0.004  -0.007   0.006  -0.020   0.010  -0.013  -0.001  -0.001   0.011   0.001  -0.025  -0.002  -0.000   0.004
 -0.006   0.001   0.005  -0.002   0.006  -0.003   0.012  -0.006  -0.019  -0.007   0.002   0.001  -0.001  -0.029  -0.002   0.001
  0.010   0.001   0.006   0.017   0.004   0.022  -0.002   0.003  -0.009  -0.015  -0.012  -0.001   0.002  -0.000  -0.029  -0.001


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.240E+02 0.431E+02 0.220E+02   -.202E+02 -.459E+02 -.233E+02   -.141E+01 0.792E+00 0.169E+01   0.192E-03 0.578E-02 0.242E-02
   0.204E+02 0.170E+02 -.495E+02   -.204E+02 -.164E+02 0.491E+02   0.765E+00 0.146E+00 0.103E+01   -.374E-02 -.527E-02 -.579E-02
   -.235E+02 0.625E+01 -.110E+02   0.217E+02 -.625E+01 0.966E+01   0.155E+01 -.265E+00 0.866E+00   -.346E-02 -.812E-02 -.539E-02
   -.868E+02 -.324E+02 -.299E+02   0.861E+02 0.361E+02 0.346E+02   0.147E+01 -.202E+01 -.150E+01   0.564E-03 0.126E-02 0.100E-02
   0.544E+02 -.141E+02 -.573E+02   -.571E+02 0.903E+01 0.575E+02   0.493E+00 0.410E+01 0.151E+00   -.152E-01 -.145E-02 -.138E-01
   0.441E+02 -.587E+02 0.703E+02   -.472E+02 0.575E+02 -.730E+02   0.262E+01 0.207E+01 0.321E+00   -.152E-01 0.456E-02 0.126E-01
   0.252E+02 0.657E+02 0.582E+02   -.240E+02 -.652E+02 -.588E+02   -.135E+01 -.891E+00 0.594E+00   -.974E-02 -.212E-02 0.176E-01
   -.902E+01 0.162E+02 -.426E+02   0.500E+01 -.114E+02 0.463E+02   0.333E+01 -.376E+01 -.225E+01   0.178E-01 0.349E-03 -.113E-01
   -.265E+02 -.128E+02 -.173E+02   0.276E+02 0.123E+02 0.154E+02   -.455E+00 0.173E+01 0.162E+01   0.550E-02 -.113E-03 -.941E-02
   0.480E+02 0.274E+02 0.160E+02   -.481E+02 -.281E+02 -.165E+02   -.307E+00 -.665E+00 -.279E+00   0.236E-02 0.339E-02 0.449E-04
   -.691E+02 -.263E+02 0.284E+02   0.705E+02 0.265E+02 -.287E+02   0.591E+00 -.906E-01 -.131E+01   -.101E-02 0.368E-02 0.453E-02
   0.460E+02 -.598E+01 0.118E+02   -.462E+02 0.494E+01 -.110E+02   0.518E+00 -.100E+01 -.481E+00   0.323E-02 -.402E-02 -.677E-03
   -.514E+02 -.773E+01 0.787E+01   0.519E+02 0.832E+01 -.808E+01   -.125E+01 -.131E+00 -.662E+00   -.114E-02 -.555E-02 0.457E-02
   -.535E+02 0.333E+02 -.524E+01   0.526E+02 -.343E+02 0.510E+01   0.128E+01 0.102E+01 0.138E+00   0.135E-02 0.274E-02 0.358E-02
   0.933E+01 -.242E+02 -.351E+02   -.869E+01 0.251E+02 0.359E+02   -.313E+01 0.312E+00 0.183E+00   -.391E-02 0.475E-02 -.782E-02
   0.429E+02 -.287E+02 0.337E+02   -.435E+02 0.278E+02 -.341E+02   0.778E+00 0.497E+00 -.409E+00   0.615E-02 -.401E-02 0.716E-02
 -----------------------------------------------------------------------------------------------
   -.547E+01 -.184E+01 0.308E+00   -.426E-13 0.249E-13 0.711E-14   0.547E+01 0.184E+01 -.303E+00   -.163E-01 -.416E-02 -.761E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.22209      1.76551      5.51216         2.384308     -1.958862      0.358653
      5.95780      4.25957      6.14015         0.786263      0.739678      0.626305
      1.67761      4.50123      1.62186        -0.201229     -0.274139     -0.497491
      2.63619      0.17318      2.27296         0.699078      1.683866      3.268920
      0.49467      0.10889      0.28767        -2.247880     -1.004833      0.272654
      0.33790      6.40133      3.69331        -0.543367      0.914951     -2.301830
      0.14766      3.32446      3.78527        -0.078036     -0.431716     -0.058795
      3.57032      3.12124      6.34679        -0.676595      1.085171      1.508702
      3.65450      6.32039      0.24075         0.689945      1.241278     -0.313796
      5.17581      1.91744      2.25739        -0.367659     -1.340588     -0.772836
      2.13055      1.12320      4.92142         1.961787      0.148058     -1.573111
      5.07996      4.89521      2.05523         0.293313     -2.040169      0.321623
      1.96376      4.64544      5.07602        -0.789517      0.450400     -0.873871
      3.01934      3.10419      3.07833         0.363647      0.018556     -0.004759
      1.31052      2.22872      0.90830        -2.493305      1.164828      0.901850
      4.32896      5.56012      4.42625         0.210823     -0.399301     -0.858548
 -----------------------------------------------------------------------------------
    total drift:                               -0.008423     -0.002823      0.003669


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.42399278 eV

  energy  without entropy=     -175.44704009  energy(sigma->0) =     -175.43167522
 
 d Force = 0.7767263E-01[ 0.634E-01, 0.919E-01]  d Energy = 0.7770172E-01-0.291E-04
 d Force = 0.1867444E+01[ 0.171E+01, 0.202E+01]  d Ewald  = 0.1867375E+01 0.683E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9836

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.423993  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.097299 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.984
     LOOP+:  cpu time    3.34: real time    3.36


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.27: real time    1.27
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.31

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.7101075E-01  ( 0.9557609E-06)
 number of electron     111.9999981 magnetization 
 augmentation part       25.2847696 magnetization 

 Broyden mixing:
  rms(total) = 0.45248E-02    rms(broyden)= 0.45191E-02
  rms(prec ) = 0.61162E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.57375358
  -Hartree energ DENC   =      -930.18005605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79945254
  PAW double counting   =     15588.04944154   -14735.46998668
  entropy T*S    EENTRO =         0.01662961
  eigenvalues    EBANDS =      -258.86897326
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.49502050 eV

  energy without entropy =     -175.51165011  energy(sigma->0) =     -175.50056370


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6815409E-04  (-0.1373607E-03)
 number of electron     111.9999981 magnetization 
 augmentation part       25.2840474 magnetization 

 Broyden mixing:
  rms(total) = 0.32512E-02    rms(broyden)= 0.32483E-02
  rms(prec ) = 0.66778E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  0.7906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.57375358
  -Hartree energ DENC   =      -930.19897902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79920556
  PAW double counting   =     15586.87422754   -14734.29572228
  entropy T*S    EENTRO =         0.01656096
  eigenvalues    EBANDS =      -258.84934718
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.49508866 eV

  energy without entropy =     -175.51164962  energy(sigma->0) =     -175.50060898


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.30: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.60

 eigenvalue-minimisations  :   716
 total energy-change (2. order) : 0.1426023E-04  (-0.3660046E-05)
 number of electron     111.9999981 magnetization 
 augmentation part       25.2840474 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.57375358
  -Hartree energ DENC   =      -930.18566367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79958033
  PAW double counting   =     15586.52145531   -14733.94360742
  entropy T*S    EENTRO =         0.01652056
  eigenvalues    EBANDS =      -258.86157573
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.49507440 eV

  energy without entropy =     -175.51159495  energy(sigma->0) =     -175.50058125


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4092       2 -36.3641       3 -36.7776       4 -36.4821       5 -33.8019
       6 -33.7898       7 -33.7749       8 -33.8045       9 -34.4578      10 -35.2679
      11 -34.5852      12 -34.7511      13 -38.9268      14 -38.8798      15 -38.7268
      16 -38.5637
 
 
 
 E-fermi :   6.5957     XC(G=0): -12.6430     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4402      2.00000
      2     -24.3680      2.00000
      3     -24.3483      2.00000
      4     -24.3200      2.00000
      5     -24.2447      2.00000
      6     -24.2297      2.00000
      7     -24.1919      2.00000
      8     -24.1654      2.00000
      9     -24.1180      2.00000
     10     -24.0859      2.00000
     11     -24.0528      2.00000
     12     -23.9571      2.00000
     13      -1.3561      2.00000
     14       1.2399      2.00000
     15       1.3572      2.00000
     16       1.5205      2.00000
     17       1.7333      2.00000
     18       1.8432      2.00000
     19       1.9040      2.00000
     20       2.0472      2.00000
     21       2.1929      2.00000
     22       2.2532      2.00000
     23       2.3876      2.00000
     24       2.6281      2.00000
     25       2.6797      2.00000
     26       2.7327      2.00000
     27       2.9491      2.00000
     28       3.1043      2.00000
     29       3.2078      2.00000
     30       3.2711      2.00000
     31       3.4785      2.00000
     32       3.5643      2.00000
     33       3.6727      2.00000
     34       3.6870      2.00000
     35       3.8558      2.00000
     36       3.9528      2.00000
     37       4.0103      2.00000
     38       4.1340      2.00000
     39       4.2634      2.00000
     40       4.3369      2.00000
     41       4.4677      2.00000
     42       4.5070      2.00000
     43       4.5931      2.00000
     44       4.6508      2.00000
     45       4.7750      2.00000
     46       4.9474      2.00000
     47       5.0559      2.00000
     48       5.1536      2.00000
     49       5.3559      2.00000
     50       5.3744      2.00000
     51       5.5383      2.00000
     52       5.6081      2.00000
     53       5.8298      2.00000
     54       5.9936      2.00000
     55       6.0956      2.00000
     56       6.4987      2.03477
     57       6.7743     -0.03477
     58       7.0349     -0.00000
     59       7.1236     -0.00000
     60       7.2073     -0.00000
     61       7.3434     -0.00000
     62       7.6323     -0.00000
     63       7.6687     -0.00000
     64       7.7391     -0.00000
     65       7.8649     -0.00000
     66       8.0223     -0.00000
     67       8.0793     -0.00000
     68       8.2229     -0.00000
     69       8.3451     -0.00000
     70       8.4681     -0.00000
     71       8.5153     -0.00000
     72       8.7378     -0.00000
     73       8.8266     -0.00000
     74       9.0918     -0.00000
     75       9.1935     -0.00000
     76       9.3124     -0.00000
     77       9.4246      0.00000
     78       9.4907      0.00000
     79       9.6100      0.00000
     80       9.6237      0.00000
     81       9.7577      0.00000
     82       9.8372      0.00000
     83       9.8849      0.00000
     84      10.1322      0.00000
     85      10.1505      0.00000
     86      10.2908      0.00000
     87      10.3874      0.00000
     88      10.5827      0.00000
     89      10.6541      0.00000
     90      10.8030      0.00000
     91      10.8920      0.00000
     92      11.0188      0.00000
     93      11.0751      0.00000
     94      11.1975      0.00000
     95      11.3088      0.00000
     96      11.4026      0.00000
     97      11.5730      0.00000
     98      11.7018      0.00000
     99      11.9690      0.00000
    100      12.2086      0.00000
    101      12.4107      0.00000
    102      12.5823      0.00000
    103      12.6387      0.00000
    104      12.9061      0.00000
    105      13.2474      0.00000
    106      15.0818      0.00000
    107      15.2210      0.00000
    108      15.5260      0.00000
    109      15.8659      0.00000
    110      16.1274      0.00000
    111      16.7543      0.00000
    112      16.8861      0.00000
    113      17.2833      0.00000
    114      17.4776      0.00000
    115      17.6734      0.00000
    116      17.7742      0.00000
    117      18.2365      0.00000
    118      18.2610      0.00000
    119      18.5917      0.00000
    120      18.9609      0.00000
    121      19.2105      0.00000
    122      19.2991      0.00000
    123      19.4917      0.00000
    124      19.7599      0.00000
    125      19.9828      0.00000
    126      20.2538      0.00000
    127      20.2924      0.00000
    128      20.4280      0.00000
    129      20.4749      0.00000
    130      20.6566      0.00000
    131      20.6852      0.00000
    132      20.9322      0.00000
    133      21.0931      0.00000
    134      21.4875      0.00000
    135      21.6187      0.00000
    136      21.8657      0.00000
    137      22.1412      0.00000
    138      22.2282      0.00000
    139      22.4097      0.00000
    140      22.6067      0.00000
    141      22.7529      0.00000
    142      22.8395      0.00000
    143      23.1302      0.00000
    144      23.2302      0.00000
    145      23.6159      0.00000
    146      23.8172      0.00000
    147      24.0367      0.00000
    148      24.0877      0.00000
    149      24.2457      0.00000
    150      24.3579      0.00000
    151      24.4912      0.00000
    152      24.7516      0.00000
    153      25.0713      0.00000
    154      25.2794      0.00000
    155      25.3889      0.00000
    156      25.5973      0.00000
    157      25.9653      0.00000
    158      26.0242      0.00000
    159      26.1145      0.00000
    160      26.3281      0.00000
    161      26.6167      0.00000
    162      26.7662      0.00000
    163      26.8908      0.00000
    164      26.9426      0.00000
    165      27.3264      0.00000
    166      27.5221      0.00000
    167      27.8053      0.00000
    168      27.9740      0.00000
    169      28.1298      0.00000
    170      28.4698      0.00000
    171      28.6106      0.00000
    172      28.7423      0.00000
    173      28.8973      0.00000
    174      29.1760      0.00000
    175      29.3967      0.00000
    176      29.5863      0.00000
    177      29.6372      0.00000
    178      29.9077      0.00000
    179      30.1118      0.00000
    180      30.2161      0.00000
    181      30.4721      0.00000
    182      30.5413      0.00000
    183      30.7452      0.00000
    184      31.0237      0.00000
    185      31.3279      0.00000
    186      31.4031      0.00000
    187      31.6123      0.00000
    188      31.8656      0.00000
    189      31.9895      0.00000
    190      32.0690      0.00000
    191      32.2303      0.00000
    192      32.4020      0.00000
    193      32.7435      0.00000
    194      32.8623      0.00000
    195      33.0399      0.00000
    196      33.1418      0.00000
    197      33.2859      0.00000
    198      33.4397      0.00000
    199      33.5720      0.00000
    200      33.6227      0.00000
    201      33.8766      0.00000
    202      33.9816      0.00000
    203      34.1487      0.00000
    204      34.3651      0.00000
    205      34.4082      0.00000
    206      34.5411      0.00000
    207      34.5546      0.00000
    208      34.6079      0.00000
    209      34.7367      0.00000
    210      34.7680      0.00000
    211      34.9212      0.00000
    212      35.1118      0.00000
    213      35.3883      0.00000
    214      35.4174      0.00000
    215      35.5013      0.00000
    216      35.8443      0.00000
    217      35.9165      0.00000
    218      36.0171      0.00000
    219      36.2628      0.00000
    220      36.3291      0.00000
    221      36.4938      0.00000
    222      36.8091      0.00000
    223      37.0033      0.00000
    224      37.0497      0.00000
    225      37.2061      0.00000
    226      37.3550      0.00000
    227      37.4675      0.00000
    228      37.6002      0.00000
    229      37.7528      0.00000
    230      37.9390      0.00000
    231      38.0600      0.00000
    232      38.1867      0.00000
    233      38.3769      0.00000
    234      38.4729      0.00000
    235      38.6214      0.00000
    236      38.6959      0.00000
    237      38.7653      0.00000
    238      39.0333      0.00000
    239      39.1328      0.00000
    240      39.2789      0.00000
    241      39.4262      0.00000
    242      39.5220      0.00000
    243      39.6534      0.00000
    244      39.8290      0.00000
    245      40.0392      0.00000
    246      40.1419      0.00000
    247      40.3356      0.00000
    248      40.3897      0.00000
    249      40.5329      0.00000
    250      40.5454      0.00000
    251      40.9290      0.00000
    252      41.0710      0.00000
    253      41.1914      0.00000
    254      41.2657      0.00000
    255      41.3152      0.00000
    256      41.4132      0.00000
    257      41.5148      0.00000
    258      41.5566      0.00000
    259      41.6522      0.00000
    260      41.6712      0.00000
    261      41.6929      0.00000
    262      41.7167      0.00000
    263      41.7350      0.00000
    264      41.7396      0.00000
    265      41.7625      0.00000
    266      41.7941      0.00000
    267      41.8159      0.00000
    268      41.8557      0.00000
    269      41.8803      0.00000
    270      41.9105      0.00000
    271      41.9476      0.00000
    272      41.9796      0.00000
    273      41.9956      0.00000
    274      42.0727      0.00000
    275      42.0794      0.00000
    276      42.0999      0.00000
    277      42.1368      0.00000
    278      42.1576      0.00000
    279      42.1699      0.00000
    280      42.2432      0.00000
    281      42.2704      0.00000
    282      42.2929      0.00000
    283      42.3082      0.00000
    284      42.3714      0.00000
    285      42.4225      0.00000
    286      42.4746      0.00000
    287      42.5333      0.00000
    288      42.5974      0.00000
    289      42.6370      0.00000
    290      42.6656      0.00000
    291      43.0403      0.00000
    292      43.1274      0.00000
    293      43.2059      0.00000
    294      43.3684      0.00000
    295      43.5429      0.00000
    296      43.6423      0.00000
    297      43.8275      0.00000
    298      43.9134      0.00000
    299      43.9563      0.00000
    300      44.1147      0.00000
    301      44.4262      0.00000
    302      44.5656      0.00000
    303      44.7361      0.00000
    304      44.8907      0.00000
    305      44.9881      0.00000
    306      45.0390      0.00000
    307      45.2313      0.00000
    308      45.4347      0.00000
    309      45.5883      0.00000
    310      45.6838      0.00000
    311      45.8971      0.00000
    312      46.0423      0.00000
    313      46.2320      0.00000
    314      46.3935      0.00000
    315      46.5863      0.00000
    316      46.6161      0.00000
    317      46.6786      0.00000
    318      46.8227      0.00000
    319      47.0054      0.00000
    320      47.0920      0.00000
    321      47.2131      0.00000
    322      47.2548      0.00000
    323      47.4122      0.00000
    324      47.4770      0.00000
    325      47.5262      0.00000
    326      47.5835      0.00000
    327      47.6129      0.00000
    328      47.6827      0.00000
    329      47.7401      0.00000
    330      47.7803      0.00000
    331      47.8573      0.00000
    332      47.8878      0.00000
    333      47.9587      0.00000
    334      48.0959      0.00000
    335      48.2008      0.00000
    336      48.2136      0.00000
    337      48.3697      0.00000
    338      48.4698      0.00000
    339      48.7785      0.00000
    340      48.8704      0.00000
    341      49.0097      0.00000
    342      49.0909      0.00000
    343      49.1928      0.00000
    344      49.4397      0.00000
    345      49.4923      0.00000
    346      49.5451      0.00000
    347      49.8895      0.00000
    348      50.1763      0.00000
    349      50.3049      0.00000
    350      50.3891      0.00000
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    355      50.9819      0.00000
    356      51.3221      0.00000
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    359      51.5974      0.00000
    360      51.7950      0.00000
    361      52.0164      0.00000
    362      52.2702      0.00000
    363      52.3080      0.00000
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    365      52.6178      0.00000
    366      52.6996      0.00000
    367      52.9012      0.00000
    368      52.9841      0.00000
    369      53.1989      0.00000
    370      53.2971      0.00000
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    372      53.6111      0.00000
    373      53.7538      0.00000
    374      53.8280      0.00000
    375      53.8925      0.00000
    376      54.1216      0.00000
    377      54.1281      0.00000
    378      54.4174      0.00000
    379      54.6048      0.00000
    380      54.6650      0.00000
    381      54.7572      0.00000
    382      54.8524      0.00000
    383      54.9534      0.00000
    384      55.0283      0.00000
    385      55.3964      0.00000
    386      55.5659      0.00000
    387      55.6203      0.00000
    388      55.7212      0.00000
    389      55.8548      0.00000
    390      55.9661      0.00000
    391      56.3702      0.00000
    392      56.4559      0.00000
    393      56.5123      0.00000
    394      56.6139      0.00000
    395      56.7334      0.00000
    396      56.8230      0.00000
    397      56.8584      0.00000
    398      57.0144      0.00000
    399      57.1831      0.00000
    400      57.2744      0.00000
    401      57.4002      0.00000
    402      57.5044      0.00000
    403      57.7727      0.00000
    404      57.8748      0.00000
    405      58.0027      0.00000
    406      58.0874      0.00000
    407      58.1606      0.00000
    408      58.3764      0.00000
    409      58.4661      0.00000
    410      58.5499      0.00000
    411      58.6686      0.00000
    412      58.7738      0.00000
    413      58.9122      0.00000
    414      59.0424      0.00000
    415      59.1869      0.00000
    416      59.2899      0.00000
    417      59.4725      0.00000
    418      59.6409      0.00000
    419      59.6567      0.00000
    420      59.8981      0.00000
    421      60.1049      0.00000
    422      60.1442      0.00000
    423      60.3469      0.00000
    424      60.5087      0.00000
    425      60.6161      0.00000
    426      60.8773      0.00000
    427      61.0820      0.00000
    428      61.1435      0.00000
    429      61.2462      0.00000
    430      61.3587      0.00000
    431      61.5495      0.00000
    432      61.6708      0.00000
    433      61.9204      0.00000
    434      62.1229      0.00000
    435      62.2301      0.00000
    436      62.2779      0.00000
    437      62.3092      0.00000
    438      62.4376      0.00000
    439      62.5073      0.00000
    440      62.7124      0.00000
    441      62.8588      0.00000
    442      63.0200      0.00000
    443      63.1184      0.00000
    444      63.2089      0.00000
    445      63.3469      0.00000
    446      63.3939      0.00000
    447      63.6430      0.00000
    448      63.7919      0.00000
    449      63.8146      0.00000
    450      63.8875      0.00000
    451      64.1398      0.00000
    452      64.2035      0.00000
    453      64.3110      0.00000
    454      64.4483      0.00000
    455      64.6193      0.00000
    456      64.6654      0.00000
    457      64.8576      0.00000
    458      64.9830      0.00000
    459      65.1263      0.00000
    460      65.2343      0.00000
    461      65.3439      0.00000
    462      65.4786      0.00000
    463      65.5239      0.00000
    464      65.6192      0.00000
    465      65.7987      0.00000
    466      65.9566      0.00000
    467      66.0413      0.00000
    468      66.3169      0.00000
    469      66.3992      0.00000
    470      66.7521      0.00000
    471      66.8320      0.00000
    472      66.9099      0.00000
    473      67.1043      0.00000
    474      67.1718      0.00000
    475      67.2825      0.00000
    476      67.6926      0.00000
    477      68.0715      0.00000
    478      68.1472      0.00000
    479      68.2495      0.00000
    480      68.4315      0.00000
    481      68.5905      0.00000
    482      68.6250      0.00000
    483      68.9468      0.00000
    484      69.0717      0.00000
    485      69.4234      0.00000
    486      69.6395      0.00000
    487      70.0191      0.00000
    488      70.1603      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.213   0.002  -0.006  -0.007  -0.001  -7.439   0.002  -0.006
  0.002  -7.216   0.010   0.007  -0.005   0.002  -7.442   0.010
 -0.006   0.010  -7.228  -0.003   0.001  -0.006   0.010  -7.454
 -0.007   0.007  -0.003  -7.206   0.003  -0.007   0.007  -0.003
 -0.001  -0.005   0.001   0.003  -7.237  -0.001  -0.005   0.001
 -7.439   0.002  -0.006  -0.007  -0.001  -7.655   0.002  -0.006
  0.002  -7.442   0.010   0.007  -0.005   0.002  -7.658   0.010
 -0.006   0.010  -7.454  -0.003   0.001  -0.006   0.010  -7.670
 -0.007   0.007  -0.003  -7.432   0.003  -0.007   0.007  -0.003
 -0.001  -0.005   0.001   0.003  -7.463  -0.001  -0.005   0.001
 -0.004   0.003  -0.001  -0.001   0.000  -0.005   0.003  -0.002
 -0.008   0.006  -0.002  -0.002   0.001  -0.008   0.007  -0.002
 -0.058   0.036  -0.028  -0.014  -0.034  -0.059   0.036  -0.028
 -0.014   0.043   0.013  -0.048   0.000  -0.015   0.044   0.013
  0.058  -0.014   0.036   0.036  -0.052   0.059  -0.015   0.037
 -0.075   0.047  -0.037  -0.017  -0.045  -0.076   0.048  -0.037
 -0.017   0.057   0.020  -0.063   0.000  -0.018   0.058   0.020
  0.076  -0.017   0.046   0.048  -0.068   0.077  -0.018   0.047
 total augmentation occupancy for first ion, spin component:           1
  2.960  -0.728   0.546   0.536  -0.182  -3.824   0.790  -0.560  -0.557   0.185  -0.037  -0.026   0.091   0.034  -0.116  -0.004
 -0.728   2.116  -0.211  -0.490  -0.058   0.773  -2.926   0.279   0.524   0.110  -0.184   0.017  -0.089  -0.066  -0.019   0.004
  0.546  -0.211   2.414   0.087  -0.081  -0.532   0.275  -3.398  -0.008   0.037   0.071  -0.013   0.012  -0.068  -0.097   0.004
  0.536  -0.490   0.087   2.246  -0.389  -0.542   0.527  -0.005  -2.888   0.386   0.243  -0.028   0.031   0.073  -0.137  -0.006
 -0.182  -0.058  -0.081  -0.389   2.663   0.181   0.111   0.042   0.377  -3.794   0.081   0.007   0.062  -0.033   0.070   0.005
 -3.824   0.773  -0.532  -0.542   0.181   5.870  -0.915   0.609   0.500  -0.252  -0.072   0.009  -0.090  -0.038   0.064  -0.019
  0.790  -2.926   0.275   0.527   0.111  -0.915   4.743  -0.272  -0.567  -0.205   0.053  -0.013   0.079   0.057  -0.042   0.010
 -0.560   0.279  -3.398  -0.005   0.042   0.609  -0.272   5.139  -0.100   0.040  -0.202   0.009  -0.008   0.083   0.105  -0.012
 -0.557   0.524  -0.008  -2.888   0.377   0.500  -0.567  -0.100   4.599  -0.380  -0.363   0.023  -0.029  -0.023   0.187  -0.001
  0.185   0.110   0.037   0.386  -3.794  -0.252  -0.205   0.040  -0.380   5.653  -0.148  -0.004  -0.160   0.045  -0.089   0.000
 -0.037  -0.184   0.071   0.243   0.081  -0.072   0.053  -0.202  -0.363  -0.148   1.895  -0.091  -0.006   0.027   0.019   0.010
 -0.026   0.017  -0.013  -0.028   0.007   0.009  -0.013   0.009   0.023  -0.004  -0.091   0.007  -0.002  -0.004   0.004   0.001
  0.091  -0.089   0.012   0.031   0.062  -0.090   0.079  -0.008  -0.029  -0.160  -0.006  -0.002   0.226   0.008   0.010  -0.025
  0.034  -0.066  -0.068   0.073  -0.033  -0.038   0.057   0.083  -0.023   0.045   0.027  -0.004   0.008   0.247   0.010  -0.002
 -0.116  -0.019  -0.097  -0.137   0.070   0.064  -0.042   0.105   0.187  -0.089   0.019   0.004   0.010   0.010   0.252  -0.000
 -0.004   0.004   0.004  -0.006   0.005  -0.019   0.010  -0.012  -0.001   0.000   0.010   0.001  -0.025  -0.002  -0.000   0.004
 -0.006   0.001   0.005  -0.001   0.005  -0.003   0.012  -0.006  -0.018  -0.007   0.002   0.001  -0.001  -0.029  -0.002   0.001
  0.009   0.002   0.006   0.016   0.004   0.020  -0.003   0.003  -0.009  -0.014  -0.012  -0.001   0.001  -0.000  -0.029  -0.001


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.252E+02 0.406E+02 0.215E+02   -.216E+02 -.431E+02 -.228E+02   -.128E+01 0.823E+00 0.171E+01   -.819E-03 -.523E-02 0.175E-02
   0.201E+02 0.187E+02 -.484E+02   -.201E+02 -.182E+02 0.479E+02   0.743E+00 0.160E+00 0.101E+01   0.229E-02 0.830E-02 0.613E-02
   -.250E+02 0.101E+02 -.976E+01   0.233E+02 -.106E+02 0.841E+01   0.168E+01 -.139E+00 0.882E+00   0.456E-02 0.720E-02 0.435E-02
   -.865E+02 -.344E+02 -.289E+02   0.859E+02 0.383E+02 0.337E+02   0.125E+01 -.192E+01 -.158E+01   -.127E-02 -.270E-02 -.162E-02
   0.522E+02 -.153E+02 -.560E+02   -.550E+02 0.103E+02 0.562E+02   0.501E+00 0.407E+01 0.139E+00   0.154E-01 -.581E-02 0.196E-01
   0.421E+02 -.615E+02 0.681E+02   -.450E+02 0.605E+02 -.704E+02   0.247E+01 0.200E+01 0.205E+00   0.115E-01 -.462E-02 -.178E-01
   0.235E+02 0.678E+02 0.564E+02   -.221E+02 -.673E+02 -.568E+02   -.141E+01 -.102E+01 0.449E+00   0.756E-02 0.839E-02 -.216E-01
   -.751E+01 0.161E+02 -.429E+02   0.364E+01 -.115E+02 0.465E+02   0.314E+01 -.356E+01 -.216E+01   -.167E-01 0.105E-01 0.156E-01
   -.255E+02 -.122E+02 -.170E+02   0.266E+02 0.118E+02 0.150E+02   -.468E+00 0.153E+01 0.163E+01   -.630E-02 -.229E-02 0.900E-02
   0.475E+02 0.275E+02 0.162E+02   -.475E+02 -.282E+02 -.167E+02   -.263E+00 -.694E+00 -.233E+00   -.217E-02 -.278E-02 -.388E-03
   -.681E+02 -.264E+02 0.289E+02   0.694E+02 0.266E+02 -.291E+02   0.593E+00 -.155E+00 -.137E+01   0.155E-03 -.401E-02 -.275E-02
   0.473E+02 -.566E+01 0.136E+02   -.475E+02 0.465E+01 -.129E+02   0.475E+00 -.101E+01 -.587E+00   -.200E-02 0.313E-02 0.199E-02
   -.512E+02 -.693E+01 0.690E+01   0.517E+02 0.751E+01 -.710E+01   -.126E+01 -.112E+00 -.525E+00   0.280E-02 0.455E-02 -.222E-02
   -.513E+02 0.338E+02 -.426E+01   0.502E+02 -.346E+02 0.402E+01   0.127E+01 0.974E+00 0.953E-01   -.170E-02 0.180E-02 -.684E-02
   0.805E+01 -.254E+02 -.356E+02   -.733E+01 0.264E+02 0.364E+02   -.315E+01 0.317E+00 0.178E+00   0.542E-02 -.561E-02 0.789E-02
   0.440E+02 -.283E+02 0.319E+02   -.446E+02 0.275E+02 -.322E+02   0.814E+00 0.433E+00 -.373E+00   -.513E-02 0.771E-03 -.919E-02
 -----------------------------------------------------------------------------------------------
   -.512E+01 -.171E+01 0.535E+00   -.924E-13 -.711E-14 0.355E-13   0.510E+01 0.169E+01 -.539E+00   0.136E-01 0.116E-01 0.393E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.23132      1.75547      5.50625         2.314131     -1.708649      0.433954
      5.95766      4.26700      6.14684         0.788102      0.613235      0.478653
      1.67406      4.51701      1.62204        -0.028629     -0.639831     -0.470847
      2.64067      0.15832      2.28298         0.555814      1.963334      3.159902
      0.49575      0.10923      0.28408        -2.197586     -0.979599      0.326160
      0.33475      6.39553      3.68438        -0.470289      1.037513     -2.204514
      0.13663      3.32863      3.77847        -0.028083     -0.528845      0.013054
      3.57630      3.12092      6.34778        -0.755249      1.047469      1.447536
      3.65683      6.33011      0.24236         0.664432      1.082460     -0.360388
      5.17022      1.91490      2.25474        -0.266735     -1.422808     -0.733523
      2.12765      1.12766      4.92470         1.960577      0.051926     -1.648148
      5.08145      4.89397      2.06060         0.252564     -2.020002      0.157235
      1.96444      4.63973      5.07050        -0.777170      0.469834     -0.727599
      3.02220      3.09993      3.08211         0.187078      0.124135     -0.150385
      1.30986      2.22778      0.90815        -2.426188      1.301923      0.984898
      4.32898      5.56249      4.42408         0.221070     -0.395781     -0.705737
 -----------------------------------------------------------------------------------
    total drift:                               -0.006162     -0.003686      0.000248


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.49507440 eV

  energy  without entropy=     -175.51159495  energy(sigma->0) =     -175.50058125
 
 d Force = 0.7106687E-01[ 0.569E-01, 0.853E-01]  d Energy = 0.7108162E-01-0.147E-04
 d Force = 0.1904993E+01[ 0.175E+01, 0.206E+01]  d Ewald  = 0.1904906E+01 0.867E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9850

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.495074  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.168380 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.983
     LOOP+:  cpu time    3.32: real time    3.33


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.16: real time    1.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.6406653E-01  (-0.7705709E-05)
 number of electron     112.0000007 magnetization 
 augmentation part       25.2803113 magnetization 

 Broyden mixing:
  rms(total) = 0.48189E-02    rms(broyden)= 0.47943E-02
  rms(prec ) = 0.77038E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6550.49496385
  -Hartree energ DENC   =      -928.61924776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79975163
  PAW double counting   =     15566.23741470   -14713.67848959
  entropy T*S    EENTRO =         0.01148762
  eigenvalues    EBANDS =      -258.54673514
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.55915519 eV

  energy without entropy =     -175.57064281  energy(sigma->0) =     -175.56298440


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.67

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6545182E-04  (-0.1556199E-03)
 number of electron     112.0000007 magnetization 
 augmentation part       25.2812925 magnetization 

 Broyden mixing:
  rms(total) = 0.43274E-02    rms(broyden)= 0.43231E-02
  rms(prec ) = 0.69714E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6174
  0.6174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6550.49496385
  -Hartree energ DENC   =      -928.63629168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79830110
  PAW double counting   =     15567.07824346   -14714.51630740
  entropy T*S    EENTRO =         0.01203751
  eigenvalues    EBANDS =      -258.53476805
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.55922064 eV

  energy without entropy =     -175.57125815  energy(sigma->0) =     -175.56323314


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.29: real time    0.29
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.59: real time    0.59

 eigenvalue-minimisations  :   722
 total energy-change (2. order) : 0.1643017E-04  (-0.3637651E-05)
 number of electron     112.0000007 magnetization 
 augmentation part       25.2812925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6550.49496385
  -Hartree energ DENC   =      -928.63153266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79895488
  PAW double counting   =     15567.25981472   -14714.69772804
  entropy T*S    EENTRO =         0.01185427
  eigenvalues    EBANDS =      -258.53882424
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.55920421 eV

  energy without entropy =     -175.57105848  energy(sigma->0) =     -175.56315564


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4130       2 -36.3633       3 -36.7843       4 -36.4775       5 -33.7892
       6 -33.7887       7 -33.7665       8 -33.8121       9 -34.4578      10 -35.2643
      11 -34.5947      12 -34.7288      13 -38.9428      14 -38.8846      15 -38.7325
      16 -38.5633
 
 
 
 E-fermi :   6.5886     XC(G=0): -12.6439     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4341      2.00000
      2     -24.3628      2.00000
      3     -24.3424      2.00000
      4     -24.3172      2.00000
      5     -24.2353      2.00000
      6     -24.2322      2.00000
      7     -24.1849      2.00000
      8     -24.1704      2.00000
      9     -24.1157      2.00000
     10     -24.0784      2.00000
     11     -24.0492      2.00000
     12     -23.9559      2.00000
     13      -1.3569      2.00000
     14       1.2426      2.00000
     15       1.3665      2.00000
     16       1.5228      2.00000
     17       1.7338      2.00000
     18       1.8406      2.00000
     19       1.8966      2.00000
     20       2.0415      2.00000
     21       2.1930      2.00000
     22       2.2652      2.00000
     23       2.3991      2.00000
     24       2.6253      2.00000
     25       2.6827      2.00000
     26       2.7339      2.00000
     27       2.9467      2.00000
     28       3.1143      2.00000
     29       3.2147      2.00000
     30       3.2759      2.00000
     31       3.4726      2.00000
     32       3.5794      2.00000
     33       3.6682      2.00000
     34       3.6843      2.00000
     35       3.8629      2.00000
     36       3.9608      2.00000
     37       4.0149      2.00000
     38       4.1404      2.00000
     39       4.2633      2.00000
     40       4.3367      2.00000
     41       4.4694      2.00000
     42       4.5031      2.00000
     43       4.5842      2.00000
     44       4.6599      2.00000
     45       4.7776      2.00000
     46       4.9554      2.00000
     47       5.0626      2.00000
     48       5.1507      2.00000
     49       5.3647      2.00000
     50       5.3783      2.00000
     51       5.5463      2.00000
     52       5.6085      2.00000
     53       5.8396      2.00000
     54       5.9927      2.00000
     55       6.1004      2.00000
     56       6.4968      2.01834
     57       6.7909     -0.01834
     58       7.0249     -0.00000
     59       7.1309     -0.00000
     60       7.2068     -0.00000
     61       7.3442     -0.00000
     62       7.6296     -0.00000
     63       7.6674     -0.00000
     64       7.7402     -0.00000
     65       7.8612     -0.00000
     66       8.0070     -0.00000
     67       8.0922     -0.00000
     68       8.2143     -0.00000
     69       8.3535     -0.00000
     70       8.4612     -0.00000
     71       8.5226     -0.00000
     72       8.7229     -0.00000
     73       8.8317     -0.00000
     74       9.1008     -0.00000
     75       9.1920     -0.00000
     76       9.3174     -0.00000
     77       9.4146      0.00000
     78       9.4809      0.00000
     79       9.6168      0.00000
     80       9.6287      0.00000
     81       9.7440      0.00000
     82       9.8288      0.00000
     83       9.8818      0.00000
     84      10.1360      0.00000
     85      10.1505      0.00000
     86      10.2853      0.00000
     87      10.3905      0.00000
     88      10.5683      0.00000
     89      10.6551      0.00000
     90      10.8116      0.00000
     91      10.8902      0.00000
     92      11.0212      0.00000
     93      11.0773      0.00000
     94      11.2013      0.00000
     95      11.3011      0.00000
     96      11.4006      0.00000
     97      11.5632      0.00000
     98      11.6872      0.00000
     99      11.9724      0.00000
    100      12.2071      0.00000
    101      12.3920      0.00000
    102      12.5719      0.00000
    103      12.6284      0.00000
    104      12.9041      0.00000
    105      13.2346      0.00000
    106      15.0930      0.00000
    107      15.2226      0.00000
    108      15.5442      0.00000
    109      15.8900      0.00000
    110      16.1200      0.00000
    111      16.7612      0.00000
    112      16.8723      0.00000
    113      17.2813      0.00000
    114      17.4736      0.00000
    115      17.6829      0.00000
    116      17.7737      0.00000
    117      18.2308      0.00000
    118      18.2664      0.00000
    119      18.5885      0.00000
    120      18.9730      0.00000
    121      19.2022      0.00000
    122      19.3164      0.00000
    123      19.4911      0.00000
    124      19.7648      0.00000
    125      19.9687      0.00000
    126      20.2675      0.00000
    127      20.2850      0.00000
    128      20.4242      0.00000
    129      20.4697      0.00000
    130      20.6540      0.00000
    131      20.7074      0.00000
    132      20.9291      0.00000
    133      21.0921      0.00000
    134      21.4748      0.00000
    135      21.6070      0.00000
    136      21.8615      0.00000
    137      22.1196      0.00000
    138      22.2393      0.00000
    139      22.4059      0.00000
    140      22.5988      0.00000
    141      22.7330      0.00000
    142      22.8641      0.00000
    143      23.1481      0.00000
    144      23.2214      0.00000
    145      23.6012      0.00000
    146      23.8228      0.00000
    147      24.0429      0.00000
    148      24.0879      0.00000
    149      24.2723      0.00000
    150      24.3350      0.00000
    151      24.4746      0.00000
    152      24.7179      0.00000
    153      25.0699      0.00000
    154      25.2901      0.00000
    155      25.4053      0.00000
    156      25.6235      0.00000
    157      25.9432      0.00000
    158      26.0180      0.00000
    159      26.1369      0.00000
    160      26.3272      0.00000
    161      26.5959      0.00000
    162      26.7752      0.00000
    163      26.8714      0.00000
    164      26.9523      0.00000
    165      27.3420      0.00000
    166      27.5149      0.00000
    167      27.7993      0.00000
    168      27.9781      0.00000
    169      28.1358      0.00000
    170      28.4496      0.00000
    171      28.6245      0.00000
    172      28.7250      0.00000
    173      28.9036      0.00000
    174      29.1680      0.00000
    175      29.4015      0.00000
    176      29.5998      0.00000
    177      29.6528      0.00000
    178      29.8941      0.00000
    179      30.1082      0.00000
    180      30.2226      0.00000
    181      30.4795      0.00000
    182      30.5329      0.00000
    183      30.7505      0.00000
    184      31.0203      0.00000
    185      31.3178      0.00000
    186      31.4171      0.00000
    187      31.6397      0.00000
    188      31.8732      0.00000
    189      31.9975      0.00000
    190      32.0470      0.00000
    191      32.2333      0.00000
    192      32.4155      0.00000
    193      32.7640      0.00000
    194      32.8700      0.00000
    195      33.0447      0.00000
    196      33.1336      0.00000
    197      33.3012      0.00000
    198      33.4206      0.00000
    199      33.5687      0.00000
    200      33.6248      0.00000
    201      33.8788      0.00000
    202      33.9591      0.00000
    203      34.1224      0.00000
    204      34.3301      0.00000
    205      34.3973      0.00000
    206      34.5426      0.00000
    207      34.5524      0.00000
    208      34.5957      0.00000
    209      34.7193      0.00000
    210      34.7507      0.00000
    211      34.9233      0.00000
    212      35.1126      0.00000
    213      35.3913      0.00000
    214      35.4155      0.00000
    215      35.5130      0.00000
    216      35.8396      0.00000
    217      35.9139      0.00000
    218      36.0065      0.00000
    219      36.2523      0.00000
    220      36.3261      0.00000
    221      36.4994      0.00000
    222      36.8118      0.00000
    223      36.9880      0.00000
    224      37.0756      0.00000
    225      37.2059      0.00000
    226      37.3850      0.00000
    227      37.4941      0.00000
    228      37.5873      0.00000
    229      37.7457      0.00000
    230      37.9488      0.00000
    231      38.0592      0.00000
    232      38.1689      0.00000
    233      38.3715      0.00000
    234      38.4830      0.00000
    235      38.6171      0.00000
    236      38.6968      0.00000
    237      38.7660      0.00000
    238      39.0109      0.00000
    239      39.1194      0.00000
    240      39.2759      0.00000
    241      39.4333      0.00000
    242      39.5052      0.00000
    243      39.6569      0.00000
    244      39.8212      0.00000
    245      40.0171      0.00000
    246      40.1230      0.00000
    247      40.3374      0.00000
    248      40.3856      0.00000
    249      40.5223      0.00000
    250      40.5479      0.00000
    251      40.9414      0.00000
    252      41.0681      0.00000
    253      41.1774      0.00000
    254      41.2634      0.00000
    255      41.3228      0.00000
    256      41.4022      0.00000
    257      41.5012      0.00000
    258      41.5419      0.00000
    259      41.6494      0.00000
    260      41.6675      0.00000
    261      41.6909      0.00000
    262      41.7124      0.00000
    263      41.7333      0.00000
    264      41.7359      0.00000
    265      41.7593      0.00000
    266      41.7944      0.00000
    267      41.8114      0.00000
    268      41.8573      0.00000
    269      41.8798      0.00000
    270      41.9105      0.00000
    271      41.9449      0.00000
    272      41.9771      0.00000
    273      41.9981      0.00000
    274      42.0702      0.00000
    275      42.0819      0.00000
    276      42.1072      0.00000
    277      42.1340      0.00000
    278      42.1654      0.00000
    279      42.1756      0.00000
    280      42.2443      0.00000
    281      42.2725      0.00000
    282      42.2978      0.00000
    283      42.3141      0.00000
    284      42.3690      0.00000
    285      42.4249      0.00000
    286      42.4742      0.00000
    287      42.5178      0.00000
    288      42.5954      0.00000
    289      42.6391      0.00000
    290      42.6738      0.00000
    291      43.0528      0.00000
    292      43.1491      0.00000
    293      43.2137      0.00000
    294      43.3687      0.00000
    295      43.5165      0.00000
    296      43.6428      0.00000
    297      43.8380      0.00000
    298      43.8962      0.00000
    299      43.9717      0.00000
    300      44.1053      0.00000
    301      44.4402      0.00000
    302      44.5626      0.00000
    303      44.7120      0.00000
    304      44.9023      0.00000
    305      44.9721      0.00000
    306      45.0274      0.00000
    307      45.2067      0.00000
    308      45.4379      0.00000
    309      45.5693      0.00000
    310      45.7086      0.00000
    311      45.8988      0.00000
    312      46.0539      0.00000
    313      46.2516      0.00000
    314      46.3957      0.00000
    315      46.5791      0.00000
    316      46.6322      0.00000
    317      46.6872      0.00000
    318      46.8174      0.00000
    319      46.9874      0.00000
    320      47.0912      0.00000
    321      47.2022      0.00000
    322      47.2480      0.00000
    323      47.4245      0.00000
    324      47.4783      0.00000
    325      47.5212      0.00000
    326      47.5906      0.00000
    327      47.6272      0.00000
    328      47.6897      0.00000
    329      47.7489      0.00000
    330      47.7797      0.00000
    331      47.8649      0.00000
    332      47.8909      0.00000
    333      47.9459      0.00000
    334      48.1058      0.00000
    335      48.2064      0.00000
    336      48.2300      0.00000
    337      48.3649      0.00000
    338      48.4656      0.00000
    339      48.7673      0.00000
    340      48.8456      0.00000
    341      49.0058      0.00000
    342      49.0962      0.00000
    343      49.1715      0.00000
    344      49.4689      0.00000
    345      49.5162      0.00000
    346      49.5489      0.00000
    347      49.8891      0.00000
    348      50.1672      0.00000
    349      50.3434      0.00000
    350      50.3804      0.00000
    351      50.4399      0.00000
    352      50.5079      0.00000
    353      50.7125      0.00000
    354      50.8442      0.00000
    355      50.9797      0.00000
    356      51.3361      0.00000
    357      51.4022      0.00000
    358      51.5713      0.00000
    359      51.5780      0.00000
    360      51.8098      0.00000
    361      52.0240      0.00000
    362      52.2530      0.00000
    363      52.3235      0.00000
    364      52.3586      0.00000
    365      52.6013      0.00000
    366      52.7140      0.00000
    367      52.9163      0.00000
    368      52.9800      0.00000
    369      53.1989      0.00000
    370      53.3022      0.00000
    371      53.4734      0.00000
    372      53.5956      0.00000
    373      53.7432      0.00000
    374      53.8053      0.00000
    375      53.8925      0.00000
    376      54.1095      0.00000
    377      54.1188      0.00000
    378      54.4133      0.00000
    379      54.6050      0.00000
    380      54.6834      0.00000
    381      54.7292      0.00000
    382      54.8630      0.00000
    383      54.9466      0.00000
    384      55.0345      0.00000
    385      55.4059      0.00000
    386      55.5608      0.00000
    387      55.6345      0.00000
    388      55.7010      0.00000
    389      55.8435      0.00000
    390      55.9712      0.00000
    391      56.3559      0.00000
    392      56.4540      0.00000
    393      56.5122      0.00000
    394      56.5931      0.00000
    395      56.7245      0.00000
    396      56.8230      0.00000
    397      56.8651      0.00000
    398      57.0179      0.00000
    399      57.1745      0.00000
    400      57.2875      0.00000
    401      57.3848      0.00000
    402      57.5181      0.00000
    403      57.7693      0.00000
    404      57.8775      0.00000
    405      58.0082      0.00000
    406      58.0815      0.00000
    407      58.1361      0.00000
    408      58.3781      0.00000
    409      58.4635      0.00000
    410      58.5704      0.00000
    411      58.6995      0.00000
    412      58.7985      0.00000
    413      58.9161      0.00000
    414      59.0200      0.00000
    415      59.1834      0.00000
    416      59.3001      0.00000
    417      59.4711      0.00000
    418      59.6409      0.00000
    419      59.6661      0.00000
    420      59.9077      0.00000
    421      60.0828      0.00000
    422      60.1298      0.00000
    423      60.3389      0.00000
    424      60.5195      0.00000
    425      60.6342      0.00000
    426      60.8819      0.00000
    427      61.0924      0.00000
    428      61.1292      0.00000
    429      61.2431      0.00000
    430      61.3859      0.00000
    431      61.5648      0.00000
    432      61.6750      0.00000
    433      61.9198      0.00000
    434      62.1007      0.00000
    435      62.1962      0.00000
    436      62.2394      0.00000
    437      62.3112      0.00000
    438      62.4297      0.00000
    439      62.4999      0.00000
    440      62.7015      0.00000
    441      62.8482      0.00000
    442      63.0109      0.00000
    443      63.1115      0.00000
    444      63.2271      0.00000
    445      63.3348      0.00000
    446      63.4193      0.00000
    447      63.6414      0.00000
    448      63.7813      0.00000
    449      63.8162      0.00000
    450      63.9039      0.00000
    451      64.1471      0.00000
    452      64.2157      0.00000
    453      64.3043      0.00000
    454      64.4495      0.00000
    455      64.6315      0.00000
    456      64.6634      0.00000
    457      64.8881      0.00000
    458      64.9751      0.00000
    459      65.1410      0.00000
    460      65.2440      0.00000
    461      65.3318      0.00000
    462      65.4734      0.00000
    463      65.5053      0.00000
    464      65.6149      0.00000
    465      65.7868      0.00000
    466      65.9679      0.00000
    467      66.0524      0.00000
    468      66.3321      0.00000
    469      66.4133      0.00000
    470      66.7442      0.00000
    471      66.8233      0.00000
    472      66.9001      0.00000
    473      67.0925      0.00000
    474      67.1750      0.00000
    475      67.2834      0.00000
    476      67.7079      0.00000
    477      68.0332      0.00000
    478      68.1753      0.00000
    479      68.2344      0.00000
    480      68.4277      0.00000
    481      68.5983      0.00000
    482      68.6839      0.00000
    483      68.9704      0.00000
    484      69.0839      0.00000
    485      69.4418      0.00000
    486      69.6318      0.00000
    487      70.0588      0.00000
    488      70.1611      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.212   0.002  -0.006  -0.007  -0.002  -7.438   0.002  -0.006
  0.002  -7.216   0.010   0.007  -0.006   0.002  -7.442   0.010
 -0.006   0.010  -7.230  -0.003   0.002  -0.006   0.010  -7.456
 -0.007   0.007  -0.003  -7.209   0.004  -0.007   0.007  -0.003
 -0.002  -0.006   0.002   0.004  -7.236  -0.002  -0.006   0.002
 -7.438   0.002  -0.006  -0.007  -0.002  -7.654   0.002  -0.006
  0.002  -7.442   0.010   0.007  -0.006   0.002  -7.658   0.010
 -0.006   0.010  -7.456  -0.003   0.002  -0.006   0.010  -7.672
 -0.007   0.007  -0.003  -7.435   0.004  -0.007   0.007  -0.003
 -0.002  -0.006   0.002   0.004  -7.463  -0.002  -0.006   0.002
 -0.004   0.002  -0.000  -0.002   0.001  -0.004   0.003  -0.001
 -0.007   0.006   0.000  -0.002   0.002  -0.007   0.006  -0.000
 -0.056   0.034  -0.025  -0.014  -0.030  -0.056   0.035  -0.025
 -0.014   0.039   0.012  -0.045   0.000  -0.015   0.039   0.012
  0.052  -0.014   0.035   0.035  -0.050   0.053  -0.015   0.035
 -0.072   0.046  -0.033  -0.017  -0.040  -0.073   0.046  -0.033
 -0.017   0.052   0.019  -0.060   0.000  -0.018   0.052   0.019
  0.069  -0.017   0.045   0.046  -0.065   0.070  -0.018   0.045
 total augmentation occupancy for first ion, spin component:           1
  2.867  -0.678   0.512   0.491  -0.179  -3.721   0.741  -0.530  -0.517   0.183  -0.040  -0.025   0.081   0.033  -0.107  -0.003
 -0.678   2.088  -0.212  -0.468  -0.055   0.724  -2.892   0.286   0.502   0.102  -0.182   0.016  -0.087  -0.060  -0.020   0.004
  0.512  -0.212   2.390   0.071  -0.070  -0.502   0.281  -3.373   0.004   0.027   0.065  -0.013   0.007  -0.068  -0.091   0.004
  0.491  -0.468   0.071   2.202  -0.371  -0.503   0.504   0.007  -2.842   0.372   0.236  -0.026   0.026   0.066  -0.134  -0.006
 -0.179  -0.055  -0.070  -0.371   2.636   0.178   0.104   0.030   0.364  -3.760   0.084   0.005   0.058  -0.031   0.065   0.004
 -3.721   0.724  -0.502  -0.503   0.178   5.762  -0.867   0.579   0.461  -0.250  -0.071   0.008  -0.085  -0.036   0.054  -0.018
  0.741  -2.892   0.281   0.504   0.104  -0.867   4.708  -0.283  -0.545  -0.192   0.048  -0.013   0.077   0.049  -0.040   0.009
 -0.530   0.286  -3.373   0.007   0.030   0.579  -0.283   5.109  -0.105   0.050  -0.197   0.010  -0.003   0.082   0.098  -0.011
 -0.517   0.502   0.004  -2.842   0.364   0.461  -0.545  -0.105   4.548  -0.367  -0.357   0.021  -0.026  -0.019   0.185  -0.001
  0.183   0.102   0.027   0.372  -3.760  -0.250  -0.192   0.050  -0.367   5.610  -0.149  -0.002  -0.153   0.045  -0.083   0.001
 -0.040  -0.182   0.065   0.236   0.084  -0.071   0.048  -0.197  -0.357  -0.149   1.895  -0.091  -0.007   0.027   0.019   0.010
 -0.025   0.016  -0.013  -0.026   0.005   0.008  -0.013   0.010   0.021  -0.002  -0.091   0.007  -0.001  -0.003   0.004   0.001
  0.081  -0.087   0.007   0.026   0.058  -0.085   0.077  -0.003  -0.026  -0.153  -0.007  -0.001   0.229   0.008   0.009  -0.026
  0.033  -0.060  -0.068   0.066  -0.031  -0.036   0.049   0.082  -0.019   0.045   0.027  -0.003   0.008   0.247   0.011  -0.002
 -0.107  -0.020  -0.091  -0.134   0.065   0.054  -0.040   0.098   0.185  -0.083   0.019   0.004   0.009   0.011   0.251  -0.000
 -0.003   0.004   0.004  -0.006   0.004  -0.018   0.009  -0.011  -0.001   0.001   0.010   0.001  -0.026  -0.002  -0.000   0.004
 -0.005   0.001   0.005  -0.001   0.005  -0.003   0.011  -0.007  -0.017  -0.006   0.002   0.001  -0.001  -0.029  -0.002   0.001
  0.009   0.002   0.005   0.016   0.004   0.018  -0.003   0.003  -0.009  -0.013  -0.012  -0.001   0.001  -0.001  -0.029  -0.001


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.266E+02 0.378E+02 0.210E+02   -.232E+02 -.401E+02 -.223E+02   -.115E+01 0.858E+00 0.173E+01   -.299E-03 0.640E-02 0.135E-02
   0.200E+02 0.205E+02 -.472E+02   -.199E+02 -.202E+02 0.466E+02   0.715E+00 0.176E+00 0.987E+00   -.105E-02 -.807E-02 -.147E-03
   -.266E+02 0.138E+02 -.852E+01   0.249E+02 -.148E+02 0.718E+01   0.181E+01 -.145E-01 0.910E+00   -.230E-02 0.379E-03 -.442E-02
   -.863E+02 -.363E+02 -.278E+02   0.857E+02 0.403E+02 0.324E+02   0.101E+01 -.184E+01 -.167E+01   -.378E-03 0.210E-02 -.106E-02
   0.498E+02 -.166E+02 -.546E+02   -.524E+02 0.116E+02 0.548E+02   0.499E+00 0.400E+01 0.127E+00   -.120E-01 0.245E-03 -.123E-01
   0.401E+02 -.641E+02 0.655E+02   -.428E+02 0.633E+02 -.677E+02   0.233E+01 0.193E+01 0.880E-01   0.135E-02 0.351E-02 0.141E-01
   0.218E+02 0.698E+02 0.544E+02   -.203E+02 -.693E+02 -.546E+02   -.146E+01 -.114E+01 0.305E+00   -.659E-02 -.809E-02 0.229E-01
   -.627E+01 0.160E+02 -.430E+02   0.249E+01 -.117E+02 0.464E+02   0.293E+01 -.335E+01 -.207E+01   0.225E-01 -.106E-01 -.109E-01
   -.244E+02 -.117E+02 -.167E+02   0.255E+02 0.113E+02 0.147E+02   -.478E+00 0.134E+01 0.162E+01   0.488E-02 0.313E-02 -.257E-02
   0.472E+02 0.274E+02 0.164E+02   -.471E+02 -.282E+02 -.169E+02   -.224E+00 -.721E+00 -.182E+00   -.602E-03 0.145E-02 -.279E-02
   -.671E+02 -.266E+02 0.291E+02   0.684E+02 0.267E+02 -.294E+02   0.592E+00 -.211E+00 -.141E+01   0.321E-02 0.293E-02 0.168E-02
   0.486E+02 -.531E+01 0.154E+02   -.489E+02 0.434E+01 -.147E+02   0.424E+00 -.101E+01 -.693E+00   0.802E-03 -.268E-02 -.890E-02
   -.511E+02 -.617E+01 0.594E+01   0.516E+02 0.675E+01 -.614E+01   -.126E+01 -.881E-01 -.394E+00   -.553E-02 -.200E-02 0.368E-02
   -.491E+02 0.342E+02 -.342E+01   0.478E+02 -.349E+02 0.308E+01   0.125E+01 0.928E+00 0.500E-01   0.322E-02 -.404E-02 0.437E-02
   0.678E+01 -.265E+02 -.359E+02   -.597E+01 0.276E+02 0.368E+02   -.316E+01 0.322E+00 0.178E+00   -.616E-02 0.282E-02 -.583E-02
   0.451E+02 -.279E+02 0.300E+02   -.457E+02 0.272E+02 -.302E+02   0.847E+00 0.372E+00 -.331E+00   0.269E-02 0.302E-02 0.100E-01
 -----------------------------------------------------------------------------------------------
   -.468E+01 -.154E+01 0.749E+00   -.853E-13 0.142E-13 -.249E-13   0.468E+01 0.155E+01 -.757E+00   0.365E-02 -.948E-02 0.920E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.24135      1.74489      5.50060         2.226609     -1.440245      0.510183
      5.95784      4.27457      6.15363         0.779659      0.481503      0.327128
      1.67054      4.53229      1.62203         0.138449     -0.971522     -0.434474
      2.64530      0.14447      2.29412         0.415723      2.216336      3.021223
      0.49590      0.10915      0.28068        -2.125865     -0.943276      0.382194
      0.33146      6.39025      3.67466        -0.395142      1.148736     -2.105386
      0.12575      3.33251      3.77177         0.027678     -0.625852      0.085526
      3.58187      3.12104      6.34936        -0.820862      1.002376      1.373054
      3.65927      6.33992      0.24388         0.630455      0.926129     -0.394915
      5.16465      1.91209      2.25196        -0.166803     -1.499715     -0.689330
      2.12522      1.13207      4.92758         1.953256     -0.037237     -1.708425
      5.08298      4.89231      2.06593         0.203757     -1.988765     -0.003035
      1.96496      4.63420      5.06491        -0.763794      0.492544     -0.588204
      3.02506      3.09575      3.08581         0.019298      0.219763     -0.284387
      1.30871      2.22714      0.90820        -2.358591      1.411680      1.058291
      4.32905      5.56474      4.42179         0.230352     -0.390925     -0.548730
 -----------------------------------------------------------------------------------
    total drift:                               -0.005820      0.001530      0.000712


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.55920421 eV

  energy  without entropy=     -175.57105848  energy(sigma->0) =     -175.56315564
 
 d Force = 0.6412131E-01[ 0.502E-01, 0.781E-01]  d Energy = 0.6412981E-01-0.850E-05
 d Force = 0.1921323E+01[ 0.176E+01, 0.208E+01]  d Ewald  = 0.1921210E+01 0.113E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9864

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.559204  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.232510 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.985
     LOOP+:  cpu time    3.18: real time    3.20


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: real time    1.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.5684631E-01  (-0.2511155E-04)
 number of electron     112.0000035 magnetization 
 augmentation part       25.2774219 magnetization 

 Broyden mixing:
  rms(total) = 0.48687E-02    rms(broyden)= 0.48653E-02
  rms(prec ) = 0.73208E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6552.41280263
  -Hartree energ DENC   =      -927.08817320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79719592
  PAW double counting   =     15549.53240574   -14696.97901390
  entropy T*S    EENTRO =         0.00908627
  eigenvalues    EBANDS =      -258.21150377
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.61606695 eV

  energy without entropy =     -175.62515322  energy(sigma->0) =     -175.61909571


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1699388E-03  (-0.2309191E-03)
 number of electron     112.0000035 magnetization 
 augmentation part       25.2764220 magnetization 

 Broyden mixing:
  rms(total) = 0.43403E-02    rms(broyden)= 0.43376E-02
  rms(prec ) = 0.84742E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5838
  0.5838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6552.41280263
  -Hartree energ DENC   =      -927.09335818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79748661
  PAW double counting   =     15550.47709907   -14697.92321801
  entropy T*S    EENTRO =         0.00913352
  eigenvalues    EBANDS =      -258.20673452
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.61623689 eV

  energy without entropy =     -175.62537042  energy(sigma->0) =     -175.61928140


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.30: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.61

 eigenvalue-minimisations  :   739
 total energy-change (2. order) : 0.2424346E-04  (-0.4739559E-05)
 number of electron     112.0000035 magnetization 
 augmentation part       25.2764220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6552.41280263
  -Hartree energ DENC   =      -927.08899983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79706800
  PAW double counting   =     15550.77430369   -14698.21960242
  entropy T*S    EENTRO =         0.00913188
  eigenvalues    EBANDS =      -258.21230580
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.61621265 eV

  energy without entropy =     -175.62534453  energy(sigma->0) =     -175.61925661


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4197       2 -36.3663       3 -36.7898       4 -36.4735       5 -33.7767
       6 -33.7858       7 -33.7575       8 -33.8208       9 -34.4579      10 -35.2588
      11 -34.6042      12 -34.7044      13 -38.9590      14 -38.8880      15 -38.7375
      16 -38.5619
 
 
 
 E-fermi :   6.7187     XC(G=0): -12.6448     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4279      2.00000
      2     -24.3582      2.00000
      3     -24.3370      2.00000
      4     -24.3140      2.00000
      5     -24.2367      2.00000
      6     -24.2244      2.00000
      7     -24.1782      2.00000
      8     -24.1754      2.00000
      9     -24.1118      2.00000
     10     -24.0697      2.00000
     11     -24.0449      2.00000
     12     -23.9525      2.00000
     13      -1.3577      2.00000
     14       1.2442      2.00000
     15       1.3754      2.00000
     16       1.5254      2.00000
     17       1.7350      2.00000
     18       1.8363      2.00000
     19       1.8897      2.00000
     20       2.0359      2.00000
     21       2.1934      2.00000
     22       2.2762      2.00000
     23       2.4103      2.00000
     24       2.6222      2.00000
     25       2.6862      2.00000
     26       2.7354      2.00000
     27       2.9441      2.00000
     28       3.1235      2.00000
     29       3.2228      2.00000
     30       3.2806      2.00000
     31       3.4670      2.00000
     32       3.5934      2.00000
     33       3.6577      2.00000
     34       3.6860      2.00000
     35       3.8694      2.00000
     36       3.9652      2.00000
     37       4.0209      2.00000
     38       4.1472      2.00000
     39       4.2604      2.00000
     40       4.3360      2.00000
     41       4.4619      2.00000
     42       4.5094      2.00000
     43       4.5773      2.00000
     44       4.6714      2.00000
     45       4.7784      2.00000
     46       4.9628      2.00000
     47       5.0706      2.00000
     48       5.1488      2.00000
     49       5.3729      2.00000
     50       5.3836      2.00000
     51       5.5520      2.00000
     52       5.6160      2.00000
     53       5.8485      2.00000
     54       5.9918      2.00000
     55       6.1037      2.00000
     56       6.4948      2.00904
     57       6.8079     -0.00863
     58       7.0139     -0.00041
     59       7.1328     -0.00000
     60       7.2145     -0.00000
     61       7.3449     -0.00000
     62       7.6221     -0.00000
     63       7.6680     -0.00000
     64       7.7419     -0.00000
     65       7.8556     -0.00000
     66       7.9910     -0.00000
     67       8.1009     -0.00000
     68       8.2077     -0.00000
     69       8.3608     -0.00000
     70       8.4550     -0.00000
     71       8.5299     -0.00000
     72       8.7109     -0.00000
     73       8.8352     -0.00000
     74       9.1068     -0.00000
     75       9.1945     -0.00000
     76       9.3225     -0.00000
     77       9.4033     -0.00000
     78       9.4733     -0.00000
     79       9.6158      0.00000
     80       9.6390      0.00000
     81       9.7293      0.00000
     82       9.8278      0.00000
     83       9.8786      0.00000
     84      10.1321      0.00000
     85      10.1557      0.00000
     86      10.2789      0.00000
     87      10.3924      0.00000
     88      10.5539      0.00000
     89      10.6574      0.00000
     90      10.8191      0.00000
     91      10.8893      0.00000
     92      11.0236      0.00000
     93      11.0788      0.00000
     94      11.2072      0.00000
     95      11.2956      0.00000
     96      11.3977      0.00000
     97      11.5531      0.00000
     98      11.6746      0.00000
     99      11.9755      0.00000
    100      12.2046      0.00000
    101      12.3717      0.00000
    102      12.5607      0.00000
    103      12.6196      0.00000
    104      12.9068      0.00000
    105      13.2211      0.00000
    106      15.1001      0.00000
    107      15.2223      0.00000
    108      15.5632      0.00000
    109      15.9147      0.00000
    110      16.1119      0.00000
    111      16.7664      0.00000
    112      16.8625      0.00000
    113      17.2766      0.00000
    114      17.4743      0.00000
    115      17.6878      0.00000
    116      17.7798      0.00000
    117      18.2236      0.00000
    118      18.2730      0.00000
    119      18.5868      0.00000
    120      18.9838      0.00000
    121      19.1938      0.00000
    122      19.3368      0.00000
    123      19.4924      0.00000
    124      19.7717      0.00000
    125      19.9537      0.00000
    126      20.2545      0.00000
    127      20.3090      0.00000
    128      20.4177      0.00000
    129      20.4687      0.00000
    130      20.6504      0.00000
    131      20.7273      0.00000
    132      20.9250      0.00000
    133      21.0920      0.00000
    134      21.4590      0.00000
    135      21.5967      0.00000
    136      21.8557      0.00000
    137      22.1023      0.00000
    138      22.2465      0.00000
    139      22.4041      0.00000
    140      22.5940      0.00000
    141      22.7152      0.00000
    142      22.8865      0.00000
    143      23.1554      0.00000
    144      23.2258      0.00000
    145      23.5838      0.00000
    146      23.8228      0.00000
    147      24.0395      0.00000
    148      24.0941      0.00000
    149      24.2963      0.00000
    150      24.3173      0.00000
    151      24.4620      0.00000
    152      24.6850      0.00000
    153      25.0674      0.00000
    154      25.2958      0.00000
    155      25.4263      0.00000
    156      25.6494      0.00000
    157      25.9120      0.00000
    158      26.0171      0.00000
    159      26.1604      0.00000
    160      26.3275      0.00000
    161      26.5749      0.00000
    162      26.7825      0.00000
    163      26.8427      0.00000
    164      26.9782      0.00000
    165      27.3544      0.00000
    166      27.5061      0.00000
    167      27.7913      0.00000
    168      27.9842      0.00000
    169      28.1408      0.00000
    170      28.4277      0.00000
    171      28.6369      0.00000
    172      28.7065      0.00000
    173      28.9096      0.00000
    174      29.1667      0.00000
    175      29.4045      0.00000
    176      29.6036      0.00000
    177      29.6843      0.00000
    178      29.8734      0.00000
    179      30.1064      0.00000
    180      30.2338      0.00000
    181      30.4853      0.00000
    182      30.5233      0.00000
    183      30.7555      0.00000
    184      31.0172      0.00000
    185      31.2978      0.00000
    186      31.4362      0.00000
    187      31.6645      0.00000
    188      31.8840      0.00000
    189      31.9936      0.00000
    190      32.0419      0.00000
    191      32.2369      0.00000
    192      32.4369      0.00000
    193      32.7804      0.00000
    194      32.8685      0.00000
    195      33.0466      0.00000
    196      33.1280      0.00000
    197      33.3170      0.00000
    198      33.4054      0.00000
    199      33.5686      0.00000
    200      33.6256      0.00000
    201      33.8804      0.00000
    202      33.9375      0.00000
    203      34.0981      0.00000
    204      34.2918      0.00000
    205      34.3808      0.00000
    206      34.5432      0.00000
    207      34.5495      0.00000
    208      34.5858      0.00000
    209      34.6999      0.00000
    210      34.7340      0.00000
    211      34.9274      0.00000
    212      35.1179      0.00000
    213      35.3864      0.00000
    214      35.4165      0.00000
    215      35.5292      0.00000
    216      35.8312      0.00000
    217      35.9151      0.00000
    218      35.9974      0.00000
    219      36.2375      0.00000
    220      36.3280      0.00000
    221      36.5021      0.00000
    222      36.8145      0.00000
    223      36.9718      0.00000
    224      37.1093      0.00000
    225      37.2076      0.00000
    226      37.4117      0.00000
    227      37.5131      0.00000
    228      37.5770      0.00000
    229      37.7415      0.00000
    230      37.9470      0.00000
    231      38.0663      0.00000
    232      38.1486      0.00000
    233      38.3694      0.00000
    234      38.4928      0.00000
    235      38.6119      0.00000
    236      38.6998      0.00000
    237      38.7712      0.00000
    238      38.9905      0.00000
    239      39.1066      0.00000
    240      39.2722      0.00000
    241      39.4366      0.00000
    242      39.4909      0.00000
    243      39.6530      0.00000
    244      39.8222      0.00000
    245      39.9939      0.00000
    246      40.1009      0.00000
    247      40.3399      0.00000
    248      40.3822      0.00000
    249      40.4957      0.00000
    250      40.5650      0.00000
    251      40.9532      0.00000
    252      41.0652      0.00000
    253      41.1605      0.00000
    254      41.2564      0.00000
    255      41.3302      0.00000
    256      41.3939      0.00000
    257      41.4834      0.00000
    258      41.5304      0.00000
    259      41.6451      0.00000
    260      41.6638      0.00000
    261      41.6891      0.00000
    262      41.7103      0.00000
    263      41.7282      0.00000
    264      41.7351      0.00000
    265      41.7591      0.00000
    266      41.7945      0.00000
    267      41.8087      0.00000
    268      41.8595      0.00000
    269      41.8792      0.00000
    270      41.9113      0.00000
    271      41.9426      0.00000
    272      41.9751      0.00000
    273      42.0027      0.00000
    274      42.0681      0.00000
    275      42.0833      0.00000
    276      42.1121      0.00000
    277      42.1383      0.00000
    278      42.1728      0.00000
    279      42.1804      0.00000
    280      42.2478      0.00000
    281      42.2763      0.00000
    282      42.3025      0.00000
    283      42.3223      0.00000
    284      42.3682      0.00000
    285      42.4263      0.00000
    286      42.4750      0.00000
    287      42.5043      0.00000
    288      42.5880      0.00000
    289      42.6311      0.00000
    290      42.7078      0.00000
    291      43.0596      0.00000
    292      43.1737      0.00000
    293      43.2145      0.00000
    294      43.3662      0.00000
    295      43.4914      0.00000
    296      43.6428      0.00000
    297      43.8448      0.00000
    298      43.8742      0.00000
    299      43.9958      0.00000
    300      44.0941      0.00000
    301      44.4454      0.00000
    302      44.5649      0.00000
    303      44.6904      0.00000
    304      44.9053      0.00000
    305      44.9536      0.00000
    306      45.0274      0.00000
    307      45.1824      0.00000
    308      45.4391      0.00000
    309      45.5458      0.00000
    310      45.7324      0.00000
    311      45.9058      0.00000
    312      46.0744      0.00000
    313      46.2710      0.00000
    314      46.3962      0.00000
    315      46.5660      0.00000
    316      46.6502      0.00000
    317      46.6956      0.00000
    318      46.8227      0.00000
    319      46.9709      0.00000
    320      47.0870      0.00000
    321      47.1916      0.00000
    322      47.2400      0.00000
    323      47.4344      0.00000
    324      47.4797      0.00000
    325      47.5173      0.00000
    326      47.5972      0.00000
    327      47.6410      0.00000
    328      47.6961      0.00000
    329      47.7559      0.00000
    330      47.7781      0.00000
    331      47.8726      0.00000
    332      47.8918      0.00000
    333      47.9341      0.00000
    334      48.1069      0.00000
    335      48.2070      0.00000
    336      48.2591      0.00000
    337      48.3632      0.00000
    338      48.4622      0.00000
    339      48.7435      0.00000
    340      48.8336      0.00000
    341      48.9946      0.00000
    342      49.1013      0.00000
    343      49.1523      0.00000
    344      49.4742      0.00000
    345      49.5544      0.00000
    346      49.5618      0.00000
    347      49.8832      0.00000
    348      50.1566      0.00000
    349      50.3667      0.00000
    350      50.3834      0.00000
    351      50.4218      0.00000
    352      50.5227      0.00000
    353      50.6799      0.00000
    354      50.8383      0.00000
    355      50.9823      0.00000
    356      51.3503      0.00000
    357      51.3993      0.00000
    358      51.5438      0.00000
    359      51.6137      0.00000
    360      51.8258      0.00000
    361      52.0314      0.00000
    362      52.2292      0.00000
    363      52.2974      0.00000
    364      52.3756      0.00000
    365      52.5820      0.00000
    366      52.7308      0.00000
    367      52.9210      0.00000
    368      52.9815      0.00000
    369      53.2036      0.00000
    370      53.3120      0.00000
    371      53.4531      0.00000
    372      53.5803      0.00000
    373      53.7130      0.00000
    374      53.8008      0.00000
    375      53.8908      0.00000
    376      54.0885      0.00000
    377      54.1186      0.00000
    378      54.4064      0.00000
    379      54.5984      0.00000
    380      54.6821      0.00000
    381      54.7038      0.00000
    382      54.8899      0.00000
    383      54.9429      0.00000
    384      55.0375      0.00000
    385      55.4109      0.00000
    386      55.5500      0.00000
    387      55.6456      0.00000
    388      55.6920      0.00000
    389      55.8417      0.00000
    390      55.9744      0.00000
    391      56.3437      0.00000
    392      56.4478      0.00000
    393      56.5118      0.00000
    394      56.5691      0.00000
    395      56.7155      0.00000
    396      56.8234      0.00000
    397      56.8743      0.00000
    398      57.0224      0.00000
    399      57.1651      0.00000
    400      57.3007      0.00000
    401      57.3725      0.00000
    402      57.5303      0.00000
    403      57.7665      0.00000
    404      57.8713      0.00000
    405      58.0114      0.00000
    406      58.0713      0.00000
    407      58.1182      0.00000
    408      58.3786      0.00000
    409      58.4708      0.00000
    410      58.5893      0.00000
    411      58.7365      0.00000
    412      58.8201      0.00000
    413      58.9198      0.00000
    414      59.0010      0.00000
    415      59.1805      0.00000
    416      59.3106      0.00000
    417      59.4667      0.00000
    418      59.6414      0.00000
    419      59.6870      0.00000
    420      59.9147      0.00000
    421      60.0557      0.00000
    422      60.1176      0.00000
    423      60.3312      0.00000
    424      60.5263      0.00000
    425      60.6577      0.00000
    426      60.8874      0.00000
    427      61.0965      0.00000
    428      61.1197      0.00000
    429      61.2346      0.00000
    430      61.4124      0.00000
    431      61.5759      0.00000
    432      61.6871      0.00000
    433      61.9145      0.00000
    434      62.0869      0.00000
    435      62.1623      0.00000
    436      62.1940      0.00000
    437      62.3186      0.00000
    438      62.4255      0.00000
    439      62.4920      0.00000
    440      62.6886      0.00000
    441      62.8406      0.00000
    442      63.0011      0.00000
    443      63.0945      0.00000
    444      63.2382      0.00000
    445      63.3387      0.00000
    446      63.4371      0.00000
    447      63.6444      0.00000
    448      63.7661      0.00000
    449      63.8188      0.00000
    450      63.9177      0.00000
    451      64.1536      0.00000
    452      64.2281      0.00000
    453      64.2973      0.00000
    454      64.4468      0.00000
    455      64.6343      0.00000
    456      64.6737      0.00000
    457      64.9143      0.00000
    458      64.9726      0.00000
    459      65.1504      0.00000
    460      65.2496      0.00000
    461      65.3241      0.00000
    462      65.4555      0.00000
    463      65.5000      0.00000
    464      65.5972      0.00000
    465      65.7880      0.00000
    466      65.9793      0.00000
    467      66.0642      0.00000
    468      66.3458      0.00000
    469      66.4262      0.00000
    470      66.7358      0.00000
    471      66.8111      0.00000
    472      66.8983      0.00000
    473      67.0673      0.00000
    474      67.1937      0.00000
    475      67.2844      0.00000
    476      67.7222      0.00000
    477      67.9942      0.00000
    478      68.2039      0.00000
    479      68.2239      0.00000
    480      68.4217      0.00000
    481      68.5981      0.00000
    482      68.7489      0.00000
    483      68.9852      0.00000
    484      69.0936      0.00000
    485      69.4685      0.00000
    486      69.6240      0.00000
    487      69.9279      0.00000
    488      70.2411      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.212   0.002  -0.005  -0.007  -0.002  -7.438   0.002  -0.005
  0.002  -7.217   0.010   0.006  -0.006   0.002  -7.443   0.010
 -0.005   0.010  -7.232  -0.002   0.003  -0.005   0.010  -7.459
 -0.007   0.006  -0.002  -7.212   0.004  -0.007   0.006  -0.002
 -0.002  -0.006   0.003   0.004  -7.237  -0.002  -0.006   0.003
 -7.438   0.002  -0.005  -0.007  -0.002  -7.653   0.002  -0.005
  0.002  -7.443   0.010   0.006  -0.006   0.002  -7.659   0.010
 -0.005   0.010  -7.459  -0.002   0.003  -0.005   0.010  -7.674
 -0.007   0.006  -0.002  -7.438   0.004  -0.007   0.006  -0.002
 -0.002  -0.006   0.003   0.004  -7.463  -0.002  -0.006   0.003
 -0.003   0.002   0.000  -0.002   0.001  -0.004   0.002   0.000
 -0.006   0.005   0.002  -0.002   0.003  -0.006   0.006   0.002
 -0.053   0.033  -0.022  -0.014  -0.026  -0.053   0.033  -0.022
 -0.014   0.035   0.011  -0.043   0.000  -0.014   0.035   0.011
  0.047  -0.014   0.033   0.034  -0.047   0.047  -0.014   0.033
 -0.068   0.044  -0.029  -0.017  -0.034  -0.069   0.044  -0.029
 -0.017   0.046   0.018  -0.056   0.000  -0.017   0.046   0.018
  0.061  -0.017   0.042   0.044  -0.061   0.062  -0.017   0.043
 total augmentation occupancy for first ion, spin component:           1
  2.774  -0.624   0.478   0.442  -0.175  -3.624   0.687  -0.498  -0.473   0.180  -0.042  -0.023   0.071   0.031  -0.097  -0.002
 -0.624   2.064  -0.213  -0.444  -0.050   0.670  -2.865   0.292   0.477   0.092  -0.178   0.015  -0.085  -0.053  -0.021   0.004
  0.478  -0.213   2.373   0.054  -0.060  -0.470   0.287  -3.358   0.016   0.017   0.059  -0.012   0.002  -0.068  -0.084   0.004
  0.442  -0.444   0.054   2.160  -0.351  -0.460   0.480   0.019  -2.804   0.357   0.228  -0.024   0.022   0.058  -0.130  -0.005
 -0.175  -0.050  -0.060  -0.351   2.615   0.175   0.095   0.020   0.348  -3.735   0.087   0.004   0.054  -0.028   0.059   0.003
 -3.624   0.670  -0.470  -0.460   0.175   5.662  -0.815   0.548   0.417  -0.248  -0.071   0.008  -0.080  -0.035   0.043  -0.017
  0.687  -2.865   0.287   0.480   0.095  -0.815   4.683  -0.292  -0.522  -0.176   0.042  -0.012   0.075   0.039  -0.038   0.009
 -0.498   0.292  -3.358   0.019   0.020   0.548  -0.292   5.090  -0.112   0.059  -0.192   0.010   0.002   0.080   0.091  -0.010
 -0.473   0.477   0.016  -2.804   0.348   0.417  -0.522  -0.112   4.507  -0.350  -0.351   0.019  -0.024  -0.014   0.184  -0.002
  0.180   0.092   0.017   0.357  -3.735  -0.248  -0.176   0.059  -0.350   5.575  -0.149  -0.001  -0.145   0.046  -0.076   0.003
 -0.042  -0.178   0.059   0.228   0.087  -0.071   0.042  -0.192  -0.351  -0.149   1.896  -0.091  -0.010   0.026   0.019   0.009
 -0.023   0.015  -0.012  -0.024   0.004   0.008  -0.012   0.010   0.019  -0.001  -0.091   0.007  -0.001  -0.003   0.004   0.000
  0.071  -0.085   0.002   0.022   0.054  -0.080   0.075   0.002  -0.024  -0.145  -0.010  -0.001   0.232   0.009   0.008  -0.026
  0.031  -0.053  -0.068   0.058  -0.028  -0.035   0.039   0.080  -0.014   0.046   0.026  -0.003   0.009   0.246   0.012  -0.002
 -0.097  -0.021  -0.084  -0.130   0.059   0.043  -0.038   0.091   0.184  -0.076   0.019   0.004   0.008   0.012   0.249  -0.000
 -0.002   0.004   0.004  -0.005   0.003  -0.017   0.009  -0.010  -0.002   0.003   0.009   0.000  -0.026  -0.002  -0.000   0.004
 -0.005   0.001   0.006  -0.000   0.004  -0.003   0.010  -0.007  -0.017  -0.006   0.002   0.001  -0.001  -0.029  -0.002   0.001
  0.009   0.002   0.004   0.015   0.004   0.017  -0.003   0.003  -0.009  -0.012  -0.011  -0.001   0.001  -0.001  -0.029  -0.001


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.282E+02 0.348E+02 0.206E+02   -.250E+02 -.369E+02 -.217E+02   -.102E+01 0.899E+00 0.174E+01   -.657E-03 -.557E-02 -.980E-03
   0.199E+02 0.223E+02 -.459E+02   -.198E+02 -.222E+02 0.451E+02   0.679E+00 0.198E+00 0.968E+00   0.355E-02 0.512E-02 0.475E-02
   -.282E+02 0.172E+02 -.732E+01   0.265E+02 -.186E+02 0.597E+01   0.194E+01 0.104E+00 0.949E+00   0.355E-02 0.451E-02 0.567E-02
   -.860E+02 -.380E+02 -.264E+02   0.855E+02 0.422E+02 0.310E+02   0.764E+00 -.177E+01 -.175E+01   -.364E-02 -.771E-03 0.742E-03
   0.471E+02 -.178E+02 -.531E+02   -.496E+02 0.130E+02 0.534E+02   0.484E+00 0.391E+01 0.109E+00   0.165E-01 -.145E-02 0.137E-01
   0.381E+02 -.665E+02 0.629E+02   -.406E+02 0.659E+02 -.648E+02   0.219E+01 0.185E+01 -.222E-01   0.137E-01 -.980E-03 -.148E-01
   0.202E+02 0.717E+02 0.524E+02   -.186E+02 -.711E+02 -.523E+02   -.150E+01 -.126E+01 0.164E+00   0.119E-01 0.331E-02 -.211E-01
   -.510E+01 0.161E+02 -.429E+02   0.154E+01 -.120E+02 0.461E+02   0.271E+01 -.313E+01 -.197E+01   -.217E-01 0.381E-02 0.126E-01
   -.231E+02 -.112E+02 -.165E+02   0.242E+02 0.108E+02 0.144E+02   -.486E+00 0.115E+01 0.161E+01   -.637E-02 -.366E-03 0.615E-02
   0.468E+02 0.273E+02 0.165E+02   -.467E+02 -.282E+02 -.171E+02   -.186E+00 -.745E+00 -.126E+00   -.138E-02 -.234E-02 0.519E-03
   -.661E+02 -.266E+02 0.292E+02   0.674E+02 0.268E+02 -.295E+02   0.587E+00 -.260E+00 -.145E+01   -.111E-02 -.316E-02 -.413E-02
   0.500E+02 -.495E+01 0.171E+02   -.503E+02 0.401E+01 -.165E+02   0.369E+00 -.101E+01 -.796E+00   -.967E-03 0.287E-02 0.311E-02
   -.509E+02 -.549E+01 0.502E+01   0.514E+02 0.606E+01 -.520E+01   -.127E+01 -.595E-01 -.270E+00   0.146E-02 0.415E-02 -.326E-02
   -.469E+02 0.345E+02 -.266E+01   0.455E+02 -.351E+02 0.226E+01   0.124E+01 0.881E+00 0.106E-02   -.380E-02 -.282E-03 -.514E-02
   0.549E+01 -.273E+02 -.361E+02   -.462E+01 0.285E+02 0.370E+02   -.317E+01 0.324E+00 0.179E+00   0.512E-02 -.274E-02 0.694E-02
   0.461E+02 -.275E+02 0.281E+02   -.468E+02 0.268E+02 -.282E+02   0.876E+00 0.312E+00 -.286E+00   -.460E-02 0.272E-02 -.769E-02
 -----------------------------------------------------------------------------------------------
   -.422E+01 -.141E+01 0.963E+00   -.568E-13 -.178E-13 0.355E-14   0.420E+01 0.140E+01 -.960E+00   0.116E-01 0.883E-02 -.283E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.25213      1.73387      5.49523         2.117963     -1.150965      0.585816
      5.95833      4.28222      6.16046         0.763188      0.343490      0.172667
      1.66714      4.54697      1.62185         0.298330     -1.272955     -0.391125
      2.65005      0.13171      2.30633         0.279920      2.444077      2.854171
      0.49515      0.10868      0.27749        -2.038318     -0.899139      0.435271
      0.32804      6.38552      3.66419        -0.322348      1.247983     -1.997895
      0.11503      3.33609      3.76520         0.083838     -0.731884      0.164308
      3.58702      3.12157      6.35150        -0.863985      0.949319      1.283968
      3.66181      6.34979      0.24530         0.591972      0.775223     -0.421699
      5.15913      1.90901      2.24908        -0.066105     -1.571264     -0.640464
      2.12324      1.13640      4.93006         1.942511     -0.117330     -1.753034
      5.08453      4.89025      2.07119         0.150124     -1.947419     -0.164135
      1.96530      4.62886      5.05927        -0.750360      0.517149     -0.455142
      3.02789      3.09167      3.08940        -0.140818      0.304338     -0.405865
      1.30707      2.22680      0.90847        -2.292200      1.498019      1.119376
      4.32917      5.56687      4.41941         0.237556     -0.387001     -0.386524
 -----------------------------------------------------------------------------------
    total drift:                               -0.008733      0.001641     -0.000305


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.61621265 eV

  energy  without entropy=     -175.62534453  energy(sigma->0) =     -175.61925661
 
 d Force = 0.5701162E-01[ 0.432E-01, 0.708E-01]  d Energy = 0.5700844E-01 0.319E-05
 d Force = 0.1917976E+01[ 0.176E+01, 0.208E+01]  d Ewald  = 0.1917839E+01 0.138E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9879

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.616213  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.289519 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.986
     LOOP+:  cpu time    3.33: real time    3.35


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: real time    1.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4940918E-01  (-0.7739257E-04)
 number of electron     112.0000058 magnetization 
 augmentation part       25.2733941 magnetization 

 Broyden mixing:
  rms(total) = 0.28028E-02    rms(broyden)= 0.27950E-02
  rms(prec ) = 0.57483E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6554.30925238
  -Hartree energ DENC   =      -925.56358199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79523503
  PAW double counting   =     15535.76292122   -14683.21075673
  entropy T*S    EENTRO =         0.00770951
  eigenvalues    EBANDS =      -257.88858114
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.66564607 eV

  energy without entropy =     -175.67335558  energy(sigma->0) =     -175.66821591


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.69

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.2990315E-03  (-0.3567286E-03)
 number of electron     112.0000058 magnetization 
 augmentation part       25.2743277 magnetization 

 Broyden mixing:
  rms(total) = 0.33927E-02    rms(broyden)= 0.33886E-02
  rms(prec ) = 0.82723E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4487
  0.4487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6554.30925238
  -Hartree energ DENC   =      -925.55288032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79507226
  PAW double counting   =     15535.48600005   -14682.93452139
  entropy T*S    EENTRO =         0.00769899
  eigenvalues    EBANDS =      -257.89904827
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.66594510 eV

  energy without entropy =     -175.67364409  energy(sigma->0) =     -175.66851143


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.31: real time    0.31
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.62: real time    0.62

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.2575266E-04  (-0.7812075E-05)
 number of electron     112.0000058 magnetization 
 augmentation part       25.2743277 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6554.30925238
  -Hartree energ DENC   =      -925.56107045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79522854
  PAW double counting   =     15535.43031466   -14682.87900978
  entropy T*S    EENTRO =         0.00769944
  eigenvalues    EBANDS =      -257.89050277
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.66591935 eV

  energy without entropy =     -175.67361879  energy(sigma->0) =     -175.66848583


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4232       2 -36.3674       3 -36.7964       4 -36.4713       5 -33.7654
       6 -33.7833       7 -33.7471       8 -33.8297       9 -34.4593      10 -35.2523
      11 -34.6143      12 -34.6790      13 -38.9763      14 -38.8913      15 -38.7423
      16 -38.5605
 
 
 
 E-fermi :   6.7385     XC(G=0): -12.6456     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4224      2.00000
      2     -24.3538      2.00000
      3     -24.3319      2.00000
      4     -24.3104      2.00000
      5     -24.2405      2.00000
      6     -24.2133      2.00000
      7     -24.1815      2.00000
      8     -24.1706      2.00000
      9     -24.1087      2.00000
     10     -24.0602      2.00000
     11     -24.0408      2.00000
     12     -23.9492      2.00000
     13      -1.3585      2.00000
     14       1.2449      2.00000
     15       1.3837      2.00000
     16       1.5281      2.00000
     17       1.7364      2.00000
     18       1.8303      2.00000
     19       1.8836      2.00000
     20       2.0305      2.00000
     21       2.1943      2.00000
     22       2.2859      2.00000
     23       2.4207      2.00000
     24       2.6197      2.00000
     25       2.6902      2.00000
     26       2.7374      2.00000
     27       2.9414      2.00000
     28       3.1314      2.00000
     29       3.2317      2.00000
     30       3.2844      2.00000
     31       3.4623      2.00000
     32       3.6056      2.00000
     33       3.6455      2.00000
     34       3.6892      2.00000
     35       3.8749      2.00000
     36       3.9676      2.00000
     37       4.0276      2.00000
     38       4.1539      2.00000
     39       4.2547      2.00000
     40       4.3348      2.00000
     41       4.4506      2.00000
     42       4.5208      2.00000
     43       4.5726      2.00000
     44       4.6854      2.00000
     45       4.7776      2.00000
     46       4.9696      2.00000
     47       5.0797      2.00000
     48       5.1495      2.00000
     49       5.3792      2.00000
     50       5.3903      2.00000
     51       5.5562      2.00000
     52       5.6298      2.00000
     53       5.8567      2.00000
     54       5.9912      2.00000
     55       6.1059      2.00000
     56       6.4915      2.00376
     57       6.8260     -0.00192
     58       7.0022     -0.00184
     59       7.1304     -0.00000
     60       7.2289     -0.00000
     61       7.3456     -0.00000
     62       7.6123     -0.00000
     63       7.6681     -0.00000
     64       7.7430     -0.00000
     65       7.8478     -0.00000
     66       7.9755     -0.00000
     67       8.1041     -0.00000
     68       8.2047     -0.00000
     69       8.3661     -0.00000
     70       8.4492     -0.00000
     71       8.5371     -0.00000
     72       8.7022     -0.00000
     73       8.8364     -0.00000
     74       9.1096     -0.00000
     75       9.2010     -0.00000
     76       9.3273     -0.00000
     77       9.3917     -0.00000
     78       9.4679     -0.00000
     79       9.6113      0.00000
     80       9.6481      0.00000
     81       9.7165      0.00000
     82       9.8326      0.00000
     83       9.8760      0.00000
     84      10.1248      0.00000
     85      10.1620      0.00000
     86      10.2722      0.00000
     87      10.3934      0.00000
     88      10.5398      0.00000
     89      10.6604      0.00000
     90      10.8237      0.00000
     91      10.8901      0.00000
     92      11.0258      0.00000
     93      11.0801      0.00000
     94      11.2149      0.00000
     95      11.2926      0.00000
     96      11.3936      0.00000
     97      11.5425      0.00000
     98      11.6639      0.00000
     99      11.9781      0.00000
    100      12.2007      0.00000
    101      12.3503      0.00000
    102      12.5494      0.00000
    103      12.6111      0.00000
    104      12.9133      0.00000
    105      13.2069      0.00000
    106      15.1023      0.00000
    107      15.2218      0.00000
    108      15.5826      0.00000
    109      15.9393      0.00000
    110      16.1031      0.00000
    111      16.7690      0.00000
    112      16.8577      0.00000
    113      17.2697      0.00000
    114      17.4789      0.00000
    115      17.6889      0.00000
    116      17.7910      0.00000
    117      18.2160      0.00000
    118      18.2801      0.00000
    119      18.5864      0.00000
    120      18.9928      0.00000
    121      19.1867      0.00000
    122      19.3589      0.00000
    123      19.4954      0.00000
    124      19.7794      0.00000
    125      19.9376      0.00000
    126      20.2418      0.00000
    127      20.3370      0.00000
    128      20.4085      0.00000
    129      20.4709      0.00000
    130      20.6452      0.00000
    131      20.7442      0.00000
    132      20.9197      0.00000
    133      21.0929      0.00000
    134      21.4402      0.00000
    135      21.5882      0.00000
    136      21.8486      0.00000
    137      22.0906      0.00000
    138      22.2493      0.00000
    139      22.4031      0.00000
    140      22.5925      0.00000
    141      22.6998      0.00000
    142      22.9056      0.00000
    143      23.1559      0.00000
    144      23.2403      0.00000
    145      23.5638      0.00000
    146      23.8183      0.00000
    147      24.0289      0.00000
    148      24.1034      0.00000
    149      24.2839      0.00000
    150      24.3366      0.00000
    151      24.4541      0.00000
    152      24.6542      0.00000
    153      25.0638      0.00000
    154      25.2964      0.00000
    155      25.4518      0.00000
    156      25.6746      0.00000
    157      25.8760      0.00000
    158      26.0177      0.00000
    159      26.1819      0.00000
    160      26.3292      0.00000
    161      26.5553      0.00000
    162      26.7824      0.00000
    163      26.8213      0.00000
    164      27.0096      0.00000
    165      27.3640      0.00000
    166      27.4964      0.00000
    167      27.7815      0.00000
    168      27.9917      0.00000
    169      28.1446      0.00000
    170      28.4052      0.00000
    171      28.6447      0.00000
    172      28.6899      0.00000
    173      28.9153      0.00000
    174      29.1719      0.00000
    175      29.4054      0.00000
    176      29.6052      0.00000
    177      29.7233      0.00000
    178      29.8469      0.00000
    179      30.1050      0.00000
    180      30.2492      0.00000
    181      30.4883      0.00000
    182      30.5138      0.00000
    183      30.7599      0.00000
    184      31.0147      0.00000
    185      31.2753      0.00000
    186      31.4544      0.00000
    187      31.6830      0.00000
    188      31.8949      0.00000
    189      31.9840      0.00000
    190      32.0507      0.00000
    191      32.2409      0.00000
    192      32.4664      0.00000
    193      32.7908      0.00000
    194      32.8584      0.00000
    195      33.0446      0.00000
    196      33.1303      0.00000
    197      33.3303      0.00000
    198      33.3959      0.00000
    199      33.5698      0.00000
    200      33.6247      0.00000
    201      33.8811      0.00000
    202      33.9186      0.00000
    203      34.0735      0.00000
    204      34.2538      0.00000
    205      34.3591      0.00000
    206      34.5408      0.00000
    207      34.5502      0.00000
    208      34.5797      0.00000
    209      34.6816      0.00000
    210      34.7194      0.00000
    211      34.9321      0.00000
    212      35.1287      0.00000
    213      35.3732      0.00000
    214      35.4217      0.00000
    215      35.5474      0.00000
    216      35.8201      0.00000
    217      35.9191      0.00000
    218      35.9903      0.00000
    219      36.2187      0.00000
    220      36.3337      0.00000
    221      36.5030      0.00000
    222      36.8184      0.00000
    223      36.9562      0.00000
    224      37.1466      0.00000
    225      37.2111      0.00000
    226      37.4311      0.00000
    227      37.5180      0.00000
    228      37.5781      0.00000
    229      37.7417      0.00000
    230      37.9361      0.00000
    231      38.0773      0.00000
    232      38.1261      0.00000
    233      38.3712      0.00000
    234      38.5004      0.00000
    235      38.6053      0.00000
    236      38.7049      0.00000
    237      38.7814      0.00000
    238      38.9722      0.00000
    239      39.0940      0.00000
    240      39.2674      0.00000
    241      39.4362      0.00000
    242      39.4781      0.00000
    243      39.6434      0.00000
    244      39.8293      0.00000
    245      39.9716      0.00000
    246      40.0772      0.00000
    247      40.3429      0.00000
    248      40.3808      0.00000
    249      40.4657      0.00000
    250      40.5819      0.00000
    251      40.9630      0.00000
    252      41.0618      0.00000
    253      41.1407      0.00000
    254      41.2472      0.00000
    255      41.3296      0.00000
    256      41.3915      0.00000
    257      41.4643      0.00000
    258      41.5213      0.00000
    259      41.6390      0.00000
    260      41.6590      0.00000
    261      41.6865      0.00000
    262      41.7106      0.00000
    263      41.7225      0.00000
    264      41.7338      0.00000
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    266      41.7940      0.00000
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    268      41.8608      0.00000
    269      41.8789      0.00000
    270      41.9117      0.00000
    271      41.9400      0.00000
    272      41.9729      0.00000
    273      42.0083      0.00000
    274      42.0661      0.00000
    275      42.0832      0.00000
    276      42.1130      0.00000
    277      42.1490      0.00000
    278      42.1759      0.00000
    279      42.1869      0.00000
    280      42.2526      0.00000
    281      42.2801      0.00000
    282      42.3077      0.00000
    283      42.3313      0.00000
    284      42.3692      0.00000
    285      42.4258      0.00000
    286      42.4737      0.00000
    287      42.4944      0.00000
    288      42.5805      0.00000
    289      42.6280      0.00000
    290      42.7463      0.00000
    291      43.0629      0.00000
    292      43.1964      0.00000
    293      43.2068      0.00000
    294      43.3626      0.00000
    295      43.4699      0.00000
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    297      43.8291      0.00000
    298      43.8714      0.00000
    299      44.0218      0.00000
    300      44.0823      0.00000
    301      44.4402      0.00000
    302      44.5723      0.00000
    303      44.6737      0.00000
    304      44.8986      0.00000
    305      44.9369      0.00000
    306      45.0355      0.00000
    307      45.1604      0.00000
    308      45.4365      0.00000
    309      45.5216      0.00000
    310      45.7536      0.00000
    311      45.9194      0.00000
    312      46.1014      0.00000
    313      46.2906      0.00000
    314      46.3935      0.00000
    315      46.5504      0.00000
    316      46.6689      0.00000
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    319      46.9568      0.00000
    320      47.0771      0.00000
    321      47.1826      0.00000
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    323      47.4403      0.00000
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    334      48.1032      0.00000
    335      48.2061      0.00000
    336      48.2950      0.00000
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    338      48.4599      0.00000
    339      48.7142      0.00000
    340      48.8282      0.00000
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    347      49.8721      0.00000
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    475      67.2879      0.00000
    476      67.7366      0.00000
    477      67.9558      0.00000
    478      68.2064      0.00000
    479      68.2419      0.00000
    480      68.4139      0.00000
    481      68.5978      0.00000
    482      68.8014      0.00000
    483      68.9995      0.00000
    484      69.0870      0.00000
    485      69.4818      0.00000
    486      69.5910      0.00000
    487      69.7910      0.00000
    488      70.2369      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.211   0.002  -0.005  -0.007  -0.002  -7.437   0.002  -0.005
  0.002  -7.217   0.010   0.005  -0.006   0.002  -7.443   0.010
 -0.005   0.010  -7.234  -0.002   0.004  -0.005   0.010  -7.460
 -0.007   0.005  -0.002  -7.214   0.005  -0.007   0.005  -0.002
 -0.002  -0.006   0.004   0.005  -7.237  -0.002  -0.006   0.004
 -7.437   0.002  -0.005  -0.007  -0.002  -7.652   0.002  -0.005
  0.002  -7.443   0.010   0.005  -0.006   0.002  -7.659   0.010
 -0.005   0.010  -7.460  -0.002   0.004  -0.005   0.010  -7.676
 -0.007   0.005  -0.002  -7.440   0.005  -0.007   0.005  -0.002
 -0.002  -0.006   0.004   0.005  -7.463  -0.002  -0.006   0.004
 -0.003   0.002   0.001  -0.002   0.002  -0.003   0.002   0.001
 -0.005   0.005   0.004  -0.003   0.004  -0.005   0.005   0.003
 -0.050   0.032  -0.019  -0.014  -0.022  -0.050   0.032  -0.019
 -0.014   0.030   0.011  -0.040   0.000  -0.014   0.030   0.010
  0.041  -0.014   0.031   0.032  -0.044   0.042  -0.014   0.032
 -0.064   0.042  -0.025  -0.016  -0.029  -0.065   0.042  -0.025
 -0.016   0.039   0.017  -0.052   0.000  -0.017   0.040   0.016
  0.054  -0.016   0.040   0.042  -0.058   0.054  -0.017   0.040
 total augmentation occupancy for first ion, spin component:           1
  2.676  -0.566   0.442   0.391  -0.171  -3.514   0.630  -0.464  -0.427   0.177  -0.046  -0.021   0.061   0.028  -0.087  -0.001
 -0.566   2.034  -0.213  -0.420  -0.045   0.613  -2.829   0.298   0.451   0.081  -0.175   0.014  -0.083  -0.045  -0.022   0.004
  0.442  -0.213   2.347   0.037  -0.050  -0.437   0.292  -3.331   0.028   0.008   0.053  -0.012  -0.003  -0.069  -0.076   0.004
  0.391  -0.420   0.037   2.114  -0.332  -0.415   0.454   0.031  -2.756   0.340   0.220  -0.021   0.017   0.050  -0.127  -0.004
 -0.171  -0.045  -0.050  -0.332   2.587   0.173   0.084   0.011   0.332  -3.699   0.089   0.003   0.049  -0.026   0.052   0.002
 -3.514   0.613  -0.437  -0.415   0.173   5.546  -0.758   0.515   0.373  -0.245  -0.069   0.007  -0.074  -0.033   0.032  -0.016
  0.630  -2.829   0.292   0.454   0.084  -0.758   4.646  -0.302  -0.496  -0.158   0.037  -0.012   0.072   0.030  -0.036   0.008
 -0.464   0.298  -3.331   0.031   0.011   0.515  -0.302   5.058  -0.117   0.067  -0.186   0.010   0.007   0.079   0.085  -0.010
 -0.427   0.451   0.028  -2.756   0.332   0.373  -0.496  -0.117   4.455  -0.333  -0.344   0.017  -0.022  -0.008   0.182  -0.002
  0.177   0.081   0.008   0.340  -3.699  -0.245  -0.158   0.067  -0.333   5.529  -0.148   0.001  -0.137   0.046  -0.069   0.004
 -0.046  -0.175   0.053   0.220   0.089  -0.069   0.037  -0.186  -0.344  -0.148   1.897  -0.090  -0.013   0.026   0.019   0.009
 -0.021   0.014  -0.012  -0.021   0.003   0.007  -0.012   0.010   0.017   0.001  -0.090   0.007  -0.001  -0.003   0.003   0.000
  0.061  -0.083  -0.003   0.017   0.049  -0.074   0.072   0.007  -0.022  -0.137  -0.013  -0.001   0.235   0.009   0.007  -0.026
  0.028  -0.045  -0.069   0.050  -0.026  -0.033   0.030   0.079  -0.008   0.046   0.026  -0.003   0.009   0.246   0.012  -0.002
 -0.087  -0.022  -0.076  -0.127   0.052   0.032  -0.036   0.085   0.182  -0.069   0.019   0.003   0.007   0.012   0.249  -0.000
 -0.001   0.004   0.004  -0.004   0.002  -0.016   0.008  -0.010  -0.002   0.004   0.009   0.000  -0.026  -0.002  -0.000   0.004
 -0.005   0.001   0.006   0.000   0.004  -0.003   0.009  -0.007  -0.016  -0.006   0.002   0.000  -0.001  -0.029  -0.002   0.001
  0.008   0.002   0.004   0.014   0.004   0.015  -0.003   0.003  -0.009  -0.011  -0.011  -0.001   0.001  -0.001  -0.029  -0.001


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.299E+02 0.317E+02 0.201E+02   -.270E+02 -.335E+02 -.211E+02   -.909E+00 0.946E+00 0.174E+01   -.311E-03 0.193E-02 0.814E-03
   0.199E+02 0.242E+02 -.445E+02   -.198E+02 -.243E+02 0.435E+02   0.639E+00 0.220E+00 0.947E+00   -.118E-02 -.181E-02 -.311E-02
   -.298E+02 0.204E+02 -.613E+01   0.282E+02 -.221E+02 0.480E+01   0.207E+01 0.215E+00 0.999E+00   -.196E-02 -.423E-02 -.133E-02
   -.857E+02 -.395E+02 -.249E+02   0.853E+02 0.438E+02 0.294E+02   0.507E+00 -.170E+01 -.184E+01   0.382E-03 0.275E-02 -.273E-03
   0.442E+02 -.191E+02 -.515E+02   -.465E+02 0.144E+02 0.519E+02   0.460E+00 0.379E+01 0.909E-01   -.600E-02 0.278E-02 -.591E-02
   0.361E+02 -.687E+02 0.600E+02   -.384E+02 0.683E+02 -.617E+02   0.205E+01 0.175E+01 -.128E+00   -.478E-02 0.203E-02 0.629E-02
   0.186E+02 0.733E+02 0.501E+02   -.169E+02 -.728E+02 -.499E+02   -.154E+01 -.136E+01 0.204E-01   -.980E-03 0.732E-03 0.579E-02
   -.416E+01 0.162E+02 -.425E+02   0.770E+00 -.124E+02 0.456E+02   0.249E+01 -.290E+01 -.187E+01   0.395E-02 -.187E-02 -.404E-02
   -.217E+02 -.107E+02 -.163E+02   0.227E+02 0.104E+02 0.142E+02   -.490E+00 0.966E+00 0.159E+01   0.188E-02 0.802E-03 -.414E-02
   0.466E+02 0.272E+02 0.167E+02   -.464E+02 -.280E+02 -.172E+02   -.153E+00 -.768E+00 -.664E-01   0.155E-02 0.135E-02 0.488E-03
   -.651E+02 -.266E+02 0.291E+02   0.664E+02 0.268E+02 -.294E+02   0.581E+00 -.299E+00 -.147E+01   0.412E-04 0.119E-02 0.175E-02
   0.515E+02 -.456E+01 0.188E+02   -.517E+02 0.366E+01 -.182E+02   0.308E+00 -.995E+00 -.899E+00   0.189E-02 -.162E-02 -.544E-03
   -.506E+02 -.487E+01 0.411E+01   0.512E+02 0.544E+01 -.429E+01   -.127E+01 -.257E-01 -.152E+00   -.163E-02 -.184E-02 0.611E-03
   -.449E+02 0.347E+02 -.205E+01   0.434E+02 -.352E+02 0.158E+01   0.122E+01 0.833E+00 -.484E-01   -.680E-03 -.794E-03 0.194E-02
   0.422E+01 -.280E+02 -.361E+02   -.329E+01 0.292E+02 0.371E+02   -.316E+01 0.326E+00 0.183E+00   -.113E-02 -.344E-03 -.245E-02
   0.472E+02 -.269E+02 0.261E+02   -.478E+02 0.263E+02 -.261E+02   0.898E+00 0.255E+00 -.234E+00   0.274E-02 0.116E-03 0.445E-02
 -----------------------------------------------------------------------------------------------
   -.370E+01 -.125E+01 0.115E+01   -.355E-13 0.142E-13 -.178E-13   0.369E+01 0.125E+01 -.115E+01   -.623E-02 0.117E-02 0.339E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.26364      1.72252      5.49017         1.990979     -0.847079      0.656752
      5.95912      4.28993      6.16727         0.740155      0.197822      0.015503
      1.66389      4.56097      1.62152         0.453209     -1.541230     -0.336728
      2.65484      0.12008      2.31954         0.148957      2.644210      2.656728
      0.49356      0.10783      0.27452        -1.927678     -0.847825      0.490848
      0.32454      6.38137      3.65301        -0.249193      1.333392     -1.882795
      0.10448      3.33931      3.75878         0.142516     -0.841302      0.239133
      3.59174      3.12251      6.35415        -0.893790      0.889082      1.185055
      3.66444      6.35971      0.24660         0.547511      0.627831     -0.436490
      5.15365      1.90562      2.24610         0.032909     -1.638380     -0.589439
      2.12169      1.14066      4.93213         1.927869     -0.188159     -1.782294
      5.08610      4.88780      2.07634         0.089415     -1.893832     -0.321894
      1.96548      4.62369      5.05361        -0.735352      0.544790     -0.328277
      3.03065      3.08771      3.09286        -0.289552      0.377055     -0.515042
      1.30498      2.22677      0.90898        -2.228511      1.564918      1.171241
      4.32933      5.56891      4.41699         0.240118     -0.384128     -0.220433
 -----------------------------------------------------------------------------------
    total drift:                               -0.010438     -0.002834      0.001870


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.66591935 eV

  energy  without entropy=     -175.67361879  energy(sigma->0) =     -175.66848583
 
 d Force = 0.4967539E-01[ 0.360E-01, 0.634E-01]  d Energy = 0.4970670E-01-0.313E-04
 d Force = 0.1896619E+01[ 0.174E+01, 0.206E+01]  d Ewald  = 0.1896450E+01 0.169E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9894

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.665919  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.339225 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.986
     LOOP+:  cpu time    3.36: real time    3.37


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.33: real time    1.33
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    1.37

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4176864E-01  (-0.1181203E-03)
 number of electron     112.0000071 magnetization 
 augmentation part       25.2710272 magnetization 

 Broyden mixing:
  rms(total) = 0.37146E-02    rms(broyden)= 0.37091E-02
  rms(prec ) = 0.56258E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6556.16846640
  -Hartree energ DENC   =      -924.04226564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79416798
  PAW double counting   =     15520.45136748   -14667.90136207
  entropy T*S    EENTRO =         0.00763934
  eigenvalues    EBANDS =      -257.59158894
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.70771375 eV

  energy without entropy =     -175.71535309  energy(sigma->0) =     -175.71026019


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3924336E-03  (-0.4556783E-03)
 number of electron     112.0000071 magnetization 
 augmentation part       25.2703093 magnetization 

 Broyden mixing:
  rms(total) = 0.36834E-02    rms(broyden)= 0.36804E-02
  rms(prec ) = 0.66346E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5159
  0.5159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6556.16846640
  -Hartree energ DENC   =      -924.05745085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79415792
  PAW double counting   =     15519.89655756   -14667.34833693
  entropy T*S    EENTRO =         0.00766416
  eigenvalues    EBANDS =      -257.57504626
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.70810618 eV

  energy without entropy =     -175.71577034  energy(sigma->0) =     -175.71066090


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.64

 eigenvalue-minimisations  :   807
 total energy-change (2. order) : 0.1391375E-04  (-0.1057493E-04)
 number of electron     112.0000071 magnetization 
 augmentation part       25.2703093 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6556.16846640
  -Hartree energ DENC   =      -924.04977130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79435998
  PAW double counting   =     15519.75370798   -14667.20614426
  entropy T*S    EENTRO =         0.00765161
  eigenvalues    EBANDS =      -257.58184038
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.70809227 eV

  energy without entropy =     -175.71574387  energy(sigma->0) =     -175.71064280


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4280       2 -36.3699       3 -36.8031       4 -36.4683       5 -33.7551
       6 -33.7794       7 -33.7364       8 -33.8398       9 -34.4616      10 -35.2440
      11 -34.6245      12 -34.6520      13 -38.9938      14 -38.8939      15 -38.7468
      16 -38.5591
 
 
 
 E-fermi :   6.7592     XC(G=0): -12.6463     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4167      2.00000
      2     -24.3496      2.00000
      3     -24.3276      2.00000
      4     -24.3066      2.00000
      5     -24.2454      2.00000
      6     -24.2026      2.00000
      7     -24.1871      2.00000
      8     -24.1642      2.00000
      9     -24.1052      2.00000
     10     -24.0512      2.00000
     11     -24.0361      2.00000
     12     -23.9451      2.00000
     13      -1.3593      2.00000
     14       1.2447      2.00000
     15       1.3912      2.00000
     16       1.5310      2.00000
     17       1.7385      2.00000
     18       1.8226      2.00000
     19       1.8786      2.00000
     20       2.0254      2.00000
     21       2.1957      2.00000
     22       2.2945      2.00000
     23       2.4297      2.00000
     24       2.6188      2.00000
     25       2.6941      2.00000
     26       2.7397      2.00000
     27       2.9388      2.00000
     28       3.1377      2.00000
     29       3.2413      2.00000
     30       3.2875      2.00000
     31       3.4589      2.00000
     32       3.6145      2.00000
     33       3.6341      2.00000
     34       3.6925      2.00000
     35       3.8796      2.00000
     36       3.9683      2.00000
     37       4.0340      2.00000
     38       4.1602      2.00000
     39       4.2465      2.00000
     40       4.3330      2.00000
     41       4.4388      2.00000
     42       4.5339      2.00000
     43       4.5703      2.00000
     44       4.7010      2.00000
     45       4.7755      2.00000
     46       4.9759      2.00000
     47       5.0888      2.00000
     48       5.1534      2.00000
     49       5.3839      2.00000
     50       5.3970      2.00000
     51       5.5608      2.00000
     52       5.6477      2.00000
     53       5.8635      2.00000
     54       5.9909      2.00000
     55       6.1066      2.00000
     56       6.4871      2.00127
     57       6.8449      0.00571
     58       6.9903     -0.00697
     59       7.1263     -0.00001
     60       7.2466     -0.00000
     61       7.3463     -0.00000
     62       7.6021     -0.00000
     63       7.6670     -0.00000
     64       7.7432     -0.00000
     65       7.8373     -0.00000
     66       7.9614     -0.00000
     67       8.1024     -0.00000
     68       8.2054     -0.00000
     69       8.3689     -0.00000
     70       8.4436     -0.00000
     71       8.5428     -0.00000
     72       8.6982     -0.00000
     73       8.8352     -0.00000
     74       9.1098     -0.00000
     75       9.2106     -0.00000
     76       9.3313     -0.00000
     77       9.3807     -0.00000
     78       9.4644     -0.00000
     79       9.6039      0.00000
     80       9.6529      0.00000
     81       9.7091      0.00000
     82       9.8416      0.00000
     83       9.8740      0.00000
     84      10.1156      0.00000
     85      10.1669      0.00000
     86      10.2657      0.00000
     87      10.3943      0.00000
     88      10.5266      0.00000
     89      10.6633      0.00000
     90      10.8243      0.00000
     91      10.8934      0.00000
     92      11.0283      0.00000
     93      11.0808      0.00000
     94      11.2240      0.00000
     95      11.2922      0.00000
     96      11.3886      0.00000
     97      11.5316      0.00000
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    488      70.1286      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.210   0.002  -0.004  -0.007  -0.002  -7.436   0.002  -0.004
  0.002  -7.217   0.010   0.005  -0.006   0.002  -7.444   0.010
 -0.004   0.010  -7.236  -0.001   0.004  -0.004   0.010  -7.462
 -0.007   0.005  -0.001  -7.216   0.005  -0.007   0.005  -0.001
 -0.002  -0.006   0.004   0.005  -7.237  -0.002  -0.006   0.004
 -7.436   0.002  -0.004  -0.007  -0.002  -7.652   0.002  -0.004
  0.002  -7.444   0.010   0.005  -0.006   0.002  -7.659   0.010
 -0.004   0.010  -7.462  -0.001   0.004  -0.004   0.010  -7.678
 -0.007   0.005  -0.001  -7.442   0.005  -0.007   0.005  -0.001
 -0.002  -0.006   0.004   0.005  -7.463  -0.002  -0.006   0.004
 -0.002   0.002   0.002  -0.002   0.002  -0.003   0.002   0.002
 -0.004   0.005   0.005  -0.003   0.005  -0.004   0.005   0.005
 -0.046   0.030  -0.016  -0.013  -0.018  -0.046   0.030  -0.016
 -0.013   0.025   0.010  -0.037   0.001  -0.014   0.025   0.009
  0.035  -0.013   0.029   0.031  -0.041   0.036  -0.014   0.030
 -0.059   0.040  -0.021  -0.016  -0.023  -0.060   0.041  -0.021
 -0.016   0.033   0.015  -0.048   0.000  -0.016   0.033   0.015
  0.046  -0.016   0.037   0.041  -0.054   0.046  -0.016   0.038
 total augmentation occupancy for first ion, spin component:           1
  2.585  -0.506   0.407   0.339  -0.168  -3.418   0.571  -0.431  -0.379   0.175  -0.048  -0.020   0.052   0.026  -0.076  -0.001
 -0.506   2.011  -0.214  -0.395  -0.038   0.554  -2.805   0.304   0.425   0.067  -0.170   0.012  -0.080  -0.038  -0.023   0.004
  0.407  -0.214   2.332   0.020  -0.042  -0.404   0.297  -3.317   0.040   0.001   0.047  -0.012  -0.009  -0.069  -0.069   0.004
  0.339  -0.395   0.020   2.073  -0.311  -0.368   0.428   0.043  -2.719   0.322   0.212  -0.019   0.012   0.041  -0.123  -0.003
 -0.168  -0.038  -0.042  -0.311   2.569   0.170   0.071   0.002   0.314  -3.677   0.089   0.002   0.044  -0.024   0.045   0.002
 -3.418   0.554  -0.404  -0.368   0.170   5.445  -0.700   0.483   0.325  -0.242  -0.069   0.007  -0.069  -0.032   0.021  -0.015
  0.571  -2.805   0.297   0.428   0.071  -0.700   4.622  -0.310  -0.470  -0.138   0.029  -0.011   0.070   0.020  -0.034   0.008
 -0.431   0.304  -3.317   0.043   0.002   0.483  -0.310   5.039  -0.122   0.075  -0.180   0.011   0.012   0.078   0.078  -0.009
 -0.379   0.425   0.040  -2.719   0.314   0.325  -0.470  -0.122   4.416  -0.313  -0.337   0.015  -0.020  -0.001   0.181  -0.003
  0.175   0.067   0.001   0.322  -3.677  -0.242  -0.138   0.075  -0.313   5.496  -0.147   0.002  -0.128   0.046  -0.060   0.005
 -0.048  -0.170   0.047   0.212   0.089  -0.069   0.029  -0.180  -0.337  -0.147   1.899  -0.090  -0.016   0.026   0.019   0.008
 -0.020   0.012  -0.012  -0.019   0.002   0.007  -0.011   0.011   0.015   0.002  -0.090   0.007  -0.000  -0.003   0.003   0.000
  0.052  -0.080  -0.009   0.012   0.044  -0.069   0.070   0.012  -0.020  -0.128  -0.016  -0.000   0.237   0.009   0.007  -0.026
  0.026  -0.038  -0.069   0.041  -0.024  -0.032   0.020   0.078  -0.001   0.046   0.026  -0.003   0.009   0.245   0.013  -0.002
 -0.076  -0.023  -0.069  -0.123   0.045   0.021  -0.034   0.078   0.181  -0.060   0.019   0.003   0.007   0.013   0.248  -0.000
 -0.001   0.004   0.004  -0.003   0.002  -0.015   0.008  -0.009  -0.003   0.005   0.008   0.000  -0.026  -0.002  -0.000   0.004
 -0.004   0.001   0.006   0.001   0.003  -0.003   0.009  -0.008  -0.015  -0.006   0.002   0.000  -0.001  -0.028  -0.002   0.001
  0.007   0.003   0.003   0.014   0.004   0.014  -0.003   0.003  -0.009  -0.011  -0.010  -0.001   0.001  -0.001  -0.028  -0.001


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.318E+02 0.283E+02 0.196E+02   -.291E+02 -.299E+02 -.206E+02   -.805E+00 0.100E+01 0.173E+01   -.161E-02 -.294E-03 0.305E-02
   0.201E+02 0.262E+02 -.429E+02   -.199E+02 -.264E+02 0.418E+02   0.593E+00 0.245E+00 0.926E+00   0.125E-02 0.370E-02 0.249E-02
   -.315E+02 0.232E+02 -.500E+01   0.299E+02 -.253E+02 0.367E+01   0.219E+01 0.316E+00 0.106E+01   0.200E-02 0.193E-02 0.983E-03
   -.854E+02 -.408E+02 -.233E+02   0.851E+02 0.452E+02 0.276E+02   0.249E+00 -.165E+01 -.193E+01   0.949E-03 -.586E-03 -.397E-02
   0.410E+02 -.203E+02 -.498E+02   -.432E+02 0.159E+02 0.503E+02   0.421E+00 0.364E+01 0.666E-01   0.502E-02 -.355E-02 0.125E-01
   0.341E+02 -.706E+02 0.570E+02   -.362E+02 0.704E+02 -.585E+02   0.193E+01 0.164E+01 -.226E+00   0.120E-02 -.683E-02 -.122E-01
   0.171E+02 0.747E+02 0.478E+02   -.153E+02 -.743E+02 -.474E+02   -.159E+01 -.144E+01 -.121E+00   0.432E-02 0.874E-02 -.129E-01
   -.332E+01 0.165E+02 -.420E+02   0.153E+00 -.130E+02 0.448E+02   0.228E+01 -.266E+01 -.178E+01   -.105E-01 0.728E-02 0.119E-01
   -.201E+02 -.103E+02 -.161E+02   0.211E+02 0.998E+01 0.141E+02   -.490E+00 0.786E+00 0.156E+01   -.246E-02 -.232E-02 0.512E-02
   0.464E+02 0.269E+02 0.168E+02   -.461E+02 -.278E+02 -.173E+02   -.124E+00 -.790E+00 -.537E-02   -.347E-03 -.717E-03 -.570E-03
   -.641E+02 -.266E+02 0.289E+02   0.654E+02 0.267E+02 -.292E+02   0.574E+00 -.329E+00 -.149E+01   0.804E-03 -.199E-02 -.256E-03
   0.529E+02 -.416E+01 0.204E+02   -.531E+02 0.331E+01 -.199E+02   0.243E+00 -.972E+00 -.100E+01   -.746E-03 0.111E-02 0.818E-03
   -.504E+02 -.433E+01 0.324E+01   0.509E+02 0.489E+01 -.341E+01   -.128E+01 0.110E-01 -.398E-01   0.126E-02 0.107E-02 -.464E-03
   -.429E+02 0.349E+02 -.153E+01   0.413E+02 -.353E+02 0.103E+01   0.120E+01 0.782E+00 -.989E-01   -.921E-03 0.163E-02 -.394E-02
   0.294E+01 -.284E+02 -.359E+02   -.196E+01 0.297E+02 0.370E+02   -.316E+01 0.331E+00 0.189E+00   0.274E-02 -.323E-02 0.467E-02
   0.481E+02 -.264E+02 0.242E+02   -.488E+02 0.258E+02 -.240E+02   0.914E+00 0.196E+00 -.180E+00   -.251E-02 -.181E-02 -.418E-02
 -----------------------------------------------------------------------------------------------
   -.316E+01 -.111E+01 0.132E+01   -.355E-13 -.711E-13 0.711E-14   0.315E+01 0.110E+01 -.133E+01   0.482E-03 0.414E-02 0.308E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.27582      1.71096      5.48542         1.845505     -0.528468      0.721414
      5.96020      4.29763      6.17402         0.710376      0.046612     -0.143042
      1.66086      4.57419      1.62105         0.601664     -1.778570     -0.268935
      2.65965      0.10963      2.33367         0.026041      2.817058      2.429226
      0.49117      0.10664      0.27179        -1.801730     -0.792280      0.545501
      0.32096      6.37783      3.64115        -0.178205      1.407783     -1.762008
      0.09409      3.34214      3.75253         0.207901     -0.948622      0.315202
      3.59604      3.12380      6.35726        -0.905777      0.824976      1.075108
      3.66717      6.36966      0.24780         0.501676      0.485763     -0.442970
      5.14825      1.90193      2.24302         0.131230     -1.700902     -0.537676
      2.12058      1.14484      4.93380         1.912275     -0.248857     -1.794423
      5.08767      4.88497      2.08138         0.022321     -1.827822     -0.478902
      1.96551      4.61868      5.04794        -0.716997      0.572500     -0.206940
      3.03333      3.08387      3.09618        -0.428141      0.438399     -0.612153
      1.30244      2.22708      0.90973        -2.171709      1.617467      1.210847
      4.32954      5.57083      4.41454         0.238031     -0.384515     -0.049719
 -----------------------------------------------------------------------------------
    total drift:                               -0.005537      0.000521      0.000529


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.70809227 eV

  energy  without entropy=     -175.71574387  energy(sigma->0) =     -175.71064280
 
 d Force = 0.4210096E-01[ 0.285E-01, 0.557E-01]  d Energy = 0.4217292E-01-0.720E-04
 d Force = 0.1859407E+01[ 0.170E+01, 0.202E+01]  d Ewald  = 0.1859214E+01 0.193E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9910

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.708092  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.381398 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time    3.42: real time    3.44


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.24: real time    1.25
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.29

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3410373E-01  (-0.3067860E-04)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2679046 magnetization 

 Broyden mixing:
  rms(total) = 0.25617E-02    rms(broyden)= 0.25511E-02
  rms(prec ) = 0.36200E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6557.97701392
  -Hartree energ DENC   =      -922.56500629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79447344
  PAW double counting   =     15504.21594273   -14651.67240790
  entropy T*S    EENTRO =         0.00917379
  eigenvalues    EBANDS =      -257.28955534
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.74220991 eV

  energy without entropy =     -175.75138370  energy(sigma->0) =     -175.74526784


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2407160E-03  (-0.3085819E-03)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2677602 magnetization 

 Broyden mixing:
  rms(total) = 0.26666E-02    rms(broyden)= 0.26638E-02
  rms(prec ) = 0.38860E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4654
  0.4654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6557.97701392
  -Hartree energ DENC   =      -922.56800521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79422293
  PAW double counting   =     15504.46211187   -14651.91998633
  entropy T*S    EENTRO =         0.00927104
  eigenvalues    EBANDS =      -257.28573562
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.74245063 eV

  energy without entropy =     -175.75172167  energy(sigma->0) =     -175.74554098


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.63

 eigenvalue-minimisations  :   783
 total energy-change (2. order) : 0.4107720E-05  (-0.6012922E-05)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2677602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6557.97701392
  -Hartree energ DENC   =      -922.56808181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79427384
  PAW double counting   =     15504.51187797   -14651.96979964
  entropy T*S    EENTRO =         0.00924067
  eigenvalues    EBANDS =      -257.28552643
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.74244652 eV

  energy without entropy =     -175.75168720  energy(sigma->0) =     -175.74552675


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4308       2 -36.3713       3 -36.8118       4 -36.4670       5 -33.7461
       6 -33.7743       7 -33.7243       8 -33.8515       9 -34.4645      10 -35.2345
      11 -34.6352      12 -34.6246      13 -39.0120      14 -38.8964      15 -38.7505
      16 -38.5571
 
 
 
 E-fermi :   6.7822     XC(G=0): -12.6471     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4109      2.00000
      2     -24.3458      2.00000
      3     -24.3246      2.00000
      4     -24.3025      2.00000
      5     -24.2515      2.00000
      6     -24.1978      2.00000
      7     -24.1867      2.00000
      8     -24.1582      2.00000
      9     -24.1017      2.00000
     10     -24.0425      2.00000
     11     -24.0303      2.00000
     12     -23.9400      2.00000
     13      -1.3602      2.00000
     14       1.2437      2.00000
     15       1.3978      2.00000
     16       1.5337      2.00000
     17       1.7408      2.00000
     18       1.8137      2.00000
     19       1.8743      2.00000
     20       2.0209      2.00000
     21       2.1976      2.00000
     22       2.3020      2.00000
     23       2.4372      2.00000
     24       2.6193      2.00000
     25       2.6977      2.00000
     26       2.7425      2.00000
     27       2.9363      2.00000
     28       3.1424      2.00000
     29       3.2510      2.00000
     30       3.2897      2.00000
     31       3.4569      2.00000
     32       3.6132      2.00000
     33       3.6310      2.00000
     34       3.6960      2.00000
     35       3.8836      2.00000
     36       3.9681      2.00000
     37       4.0397      2.00000
     38       4.1657      2.00000
     39       4.2363      2.00000
     40       4.3305      2.00000
     41       4.4275      2.00000
     42       4.5474      2.00000
     43       4.5707      2.00000
     44       4.7176      2.00000
     45       4.7725      2.00000
     46       4.9821      2.00000
     47       5.0969      2.00000
     48       5.1614      2.00000
     49       5.3878      2.00000
     50       5.4029      2.00000
     51       5.5669      2.00000
     52       5.6680      2.00000
     53       5.8688      2.00000
     54       5.9910      2.00000
     55       6.1063      2.00000
     56       6.4819      2.00032
     57       6.8645      0.02189
     58       6.9781     -0.02218
     59       7.1221     -0.00003
     60       7.2651     -0.00000
     61       7.3473     -0.00000
     62       7.5921     -0.00000
     63       7.6642     -0.00000
     64       7.7422     -0.00000
     65       7.8239     -0.00000
     66       7.9491     -0.00000
     67       8.0981     -0.00000
     68       8.2092     -0.00000
     69       8.3692     -0.00000
     70       8.4377     -0.00000
     71       8.5466     -0.00000
     72       8.6989     -0.00000
     73       8.8313     -0.00000
     74       9.1086     -0.00000
     75       9.2209     -0.00000
     76       9.3338     -0.00000
     77       9.3714     -0.00000
     78       9.4626     -0.00000
     79       9.5934     -0.00000
     80       9.6530      0.00000
     81       9.7083      0.00000
     82       9.8507      0.00000
     83       9.8760      0.00000
     84      10.1048      0.00000
     85      10.1696      0.00000
     86      10.2601      0.00000
     87      10.3957      0.00000
     88      10.5143      0.00000
     89      10.6658      0.00000
     90      10.8206      0.00000
     91      10.8989      0.00000
     92      11.0310      0.00000
     93      11.0815      0.00000
     94      11.2337      0.00000
     95      11.2943      0.00000
     96      11.3832      0.00000
     97      11.5205      0.00000
     98      11.6494      0.00000
     99      11.9820      0.00000
    100      12.1853      0.00000
    101      12.3073      0.00000
    102      12.5298      0.00000
    103      12.5940      0.00000
    104      12.9350      0.00000
    105      13.1780      0.00000
    106      15.0901      0.00000
    107      15.2219      0.00000
    108      15.6225      0.00000
    109      15.9885      0.00000
    110      16.0837      0.00000
    111      16.7669      0.00000
    112      16.8622      0.00000
    113      17.2532      0.00000
    114      17.4933      0.00000
    115      17.6902      0.00000
    116      17.8188      0.00000
    117      18.1995      0.00000
    118      18.2960      0.00000
    119      18.5890      0.00000
    120      19.0051      0.00000
    121      19.1807      0.00000
    122      19.4054      0.00000
    123      19.5053      0.00000
    124      19.7993      0.00000
    125      19.9023      0.00000
    126      20.2268      0.00000
    127      20.3829      0.00000
    128      20.3997      0.00000
    129      20.4813      0.00000
    130      20.6318      0.00000
    131      20.7698      0.00000
    132      20.9039      0.00000
    133      21.0977      0.00000
    134      21.3940      0.00000
    135      21.5780      0.00000
    136      21.8313      0.00000
    137      22.0853      0.00000
    138      22.2448      0.00000
    139      22.3992      0.00000
    140      22.5985      0.00000
    141      22.6770      0.00000
    142      22.9310      0.00000
    143      23.1599      0.00000
    144      23.2721      0.00000
    145      23.5195      0.00000
    146      23.7990      0.00000
    147      23.9982      0.00000
    148      24.1182      0.00000
    149      24.2431      0.00000
    150      24.3880      0.00000
    151      24.4505      0.00000
    152      24.6062      0.00000
    153      25.0528      0.00000
    154      25.2883      0.00000
    155      25.5114      0.00000
    156      25.7172      0.00000
    157      25.8019      0.00000
    158      26.0168      0.00000
    159      26.2096      0.00000
    160      26.3349      0.00000
    161      26.5268      0.00000
    162      26.7374      0.00000
    163      26.8360      0.00000
    164      27.0767      0.00000
    165      27.3754      0.00000
    166      27.4775      0.00000
    167      27.7577      0.00000
    168      28.0101      0.00000
    169      28.1480      0.00000
    170      28.3637      0.00000
    171      28.6207      0.00000
    172      28.6916      0.00000
    173      28.9262      0.00000
    174      29.1939      0.00000
    175      29.4012      0.00000
    176      29.6101      0.00000
    177      29.7803      0.00000
    178      29.8135      0.00000
    179      30.1010      0.00000
    180      30.2886      0.00000
    181      30.4759      0.00000
    182      30.5083      0.00000
    183      30.7665      0.00000
    184      31.0122      0.00000
    185      31.2322      0.00000
    186      31.4824      0.00000
    187      31.6951      0.00000
    188      31.8980      0.00000
    189      31.9946      0.00000
    190      32.0794      0.00000
    191      32.2489      0.00000
    192      32.5465      0.00000
    193      32.7877      0.00000
    194      32.8190      0.00000
    195      33.0427      0.00000
    196      33.1524      0.00000
    197      33.3382      0.00000
    198      33.4016      0.00000
    199      33.5704      0.00000
    200      33.6155      0.00000
    201      33.8768      0.00000
    202      33.9012      0.00000
    203      34.0219      0.00000
    204      34.1857      0.00000
    205      34.3068      0.00000
    206      34.5331      0.00000
    207      34.5562      0.00000
    208      34.5664      0.00000
    209      34.6461      0.00000
    210      34.6947      0.00000
    211      34.9383      0.00000
    212      35.1670      0.00000
    213      35.3338      0.00000
    214      35.4337      0.00000
    215      35.5824      0.00000
    216      35.7958      0.00000
    217      35.9333      0.00000
    218      35.9816      0.00000
    219      36.1745      0.00000
    220      36.3485      0.00000
    221      36.5037      0.00000
    222      36.8325      0.00000
    223      36.9295      0.00000
    224      37.2102      0.00000
    225      37.2348      0.00000
    226      37.4311      0.00000
    227      37.5056      0.00000
    228      37.6118      0.00000
    229      37.7533      0.00000
    230      37.9031      0.00000
    231      38.0765      0.00000
    232      38.0971      0.00000
    233      38.3874      0.00000
    234      38.5048      0.00000
    235      38.5920      0.00000
    236      38.7210      0.00000
    237      38.8108      0.00000
    238      38.9457      0.00000
    239      39.0698      0.00000
    240      39.2545      0.00000
    241      39.4267      0.00000
    242      39.4582      0.00000
    243      39.6180      0.00000
    244      39.8448      0.00000
    245      39.9381      0.00000
    246      40.0307      0.00000
    247      40.3471      0.00000
    248      40.3878      0.00000
    249      40.4024      0.00000
    250      40.6082      0.00000
    251      40.9688      0.00000
    252      41.0490      0.00000
    253      41.0998      0.00000
    254      41.2235      0.00000
    255      41.3134      0.00000
    256      41.3956      0.00000
    257      41.4351      0.00000
    258      41.5090      0.00000
    259      41.6227      0.00000
    260      41.6464      0.00000
    261      41.6828      0.00000
    262      41.7123      0.00000
    263      41.7153      0.00000
    264      41.7326      0.00000
    265      41.7664      0.00000
    266      41.7935      0.00000
    267      41.8048      0.00000
    268      41.8560      0.00000
    269      41.8853      0.00000
    270      41.9120      0.00000
    271      41.9334      0.00000
    272      41.9704      0.00000
    273      42.0212      0.00000
    274      42.0623      0.00000
    275      42.0830      0.00000
    276      42.1121      0.00000
    277      42.1634      0.00000
    278      42.1898      0.00000
    279      42.2027      0.00000
    280      42.2618      0.00000
    281      42.2850      0.00000
    282      42.3207      0.00000
    283      42.3529      0.00000
    284      42.3779      0.00000
    285      42.4209      0.00000
    286      42.4574      0.00000
    287      42.4933      0.00000
    288      42.5798      0.00000
    289      42.6279      0.00000
    290      42.8272      0.00000
    291      43.0591      0.00000
    292      43.1583      0.00000
    293      43.2315      0.00000
    294      43.3571      0.00000
    295      43.4463      0.00000
    296      43.6344      0.00000
    297      43.7681      0.00000
    298      43.8921      0.00000
    299      44.0607      0.00000
    300      44.0701      0.00000
    301      44.4117      0.00000
    302      44.5770      0.00000
    303      44.6667      0.00000
    304      44.8676      0.00000
    305      44.9223      0.00000
    306      45.0455      0.00000
    307      45.1389      0.00000
    308      45.4025      0.00000
    309      45.4976      0.00000
    310      45.7852      0.00000
    311      45.9640      0.00000
    312      46.1633      0.00000
    313      46.3299      0.00000
    314      46.3771      0.00000
    315      46.5206      0.00000
    316      46.7025      0.00000
    317      46.7272      0.00000
    318      46.8679      0.00000
    319      46.9436      0.00000
    320      47.0402      0.00000
    321      47.1744      0.00000
    322      47.2160      0.00000
    323      47.4401      0.00000
    324      47.5048      0.00000
    325      47.5173      0.00000
    326      47.6197      0.00000
    327      47.6660      0.00000
    328      47.7189      0.00000
    329      47.7580      0.00000
    330      47.7984      0.00000
    331      47.8767      0.00000
    332      47.8935      0.00000
    333      47.9387      0.00000
    334      48.0913      0.00000
    335      48.2005      0.00000
    336      48.3584      0.00000
    337      48.3760      0.00000
    338      48.4599      0.00000
    339      48.6687      0.00000
    340      48.8061      0.00000
    341      48.9405      0.00000
    342      49.0418      0.00000
    343      49.1814      0.00000
    344      49.4529      0.00000
    345      49.5658      0.00000
    346      49.7100      0.00000
    347      49.8373      0.00000
    348      50.1228      0.00000
    349      50.3434      0.00000
    350      50.4197      0.00000
    351      50.4438      0.00000
    352      50.5252      0.00000
    353      50.6767      0.00000
    354      50.8193      0.00000
    355      51.0076      0.00000
    356      51.3676      0.00000
    357      51.4152      0.00000
    358      51.4641      0.00000
    359      51.7096      0.00000
    360      51.8806      0.00000
    361      52.0360      0.00000
    362      52.1452      0.00000
    363      52.2205      0.00000
    364      52.4487      0.00000
    365      52.5301      0.00000
    366      52.7930      0.00000
    367      52.8829      0.00000
    368      53.0066      0.00000
    369      53.2273      0.00000
    370      53.3468      0.00000
    371      53.3724      0.00000
    372      53.5606      0.00000
    373      53.5958      0.00000
    374      53.8211      0.00000
    375      53.8657      0.00000
    376      54.0302      0.00000
    377      54.1254      0.00000
    378      54.3649      0.00000
    379      54.5427      0.00000
    380      54.5795      0.00000
    381      54.6906      0.00000
    382      54.9435      0.00000
    383      54.9910      0.00000
    384      55.0432      0.00000
    385      55.4144      0.00000
    386      55.5310      0.00000
    387      55.5882      0.00000
    388      55.7512      0.00000
    389      55.8734      0.00000
    390      55.9754      0.00000
    391      56.3149      0.00000
    392      56.4000      0.00000
    393      56.4605      0.00000
    394      56.5284      0.00000
    395      56.6956      0.00000
    396      56.8282      0.00000
    397      56.9000      0.00000
    398      57.0324      0.00000
    399      57.1501      0.00000
    400      57.3319      0.00000
    401      57.3713      0.00000
    402      57.5521      0.00000
    403      57.7635      0.00000
    404      57.7965      0.00000
    405      57.9960      0.00000
    406      58.0320      0.00000
    407      58.1057      0.00000
    408      58.4030      0.00000
    409      58.5240      0.00000
    410      58.6361      0.00000
    411      58.8270      0.00000
    412      58.8632      0.00000
    413      58.9098      0.00000
    414      59.0130      0.00000
    415      59.1878      0.00000
    416      59.3215      0.00000
    417      59.4349      0.00000
    418      59.7070      0.00000
    419      59.7450      0.00000
    420      59.9195      0.00000
    421      59.9752      0.00000
    422      60.1024      0.00000
    423      60.3125      0.00000
    424      60.5292      0.00000
    425      60.7345      0.00000
    426      60.9038      0.00000
    427      61.0581      0.00000
    428      61.1345      0.00000
    429      61.1944      0.00000
    430      61.4659      0.00000
    431      61.5643      0.00000
    432      61.7635      0.00000
    433      61.8790      0.00000
    434      62.0581      0.00000
    435      62.0855      0.00000
    436      62.1183      0.00000
    437      62.3279      0.00000
    438      62.4193      0.00000
    439      62.4852      0.00000
    440      62.6454      0.00000
    441      62.8187      0.00000
    442      62.9617      0.00000
    443      63.0211      0.00000
    444      63.2369      0.00000
    445      63.4044      0.00000
    446      63.4363      0.00000
    447      63.6445      0.00000
    448      63.7475      0.00000
    449      63.8299      0.00000
    450      63.9453      0.00000
    451      64.1562      0.00000
    452      64.2519      0.00000
    453      64.3082      0.00000
    454      64.4175      0.00000
    455      64.6212      0.00000
    456      64.7132      0.00000
    457      64.9097      0.00000
    458      65.0343      0.00000
    459      65.1665      0.00000
    460      65.2066      0.00000
    461      65.3321      0.00000
    462      65.3822      0.00000
    463      65.5212      0.00000
    464      65.5508      0.00000
    465      65.8086      0.00000
    466      66.0095      0.00000
    467      66.0999      0.00000
    468      66.3688      0.00000
    469      66.4599      0.00000
    470      66.6988      0.00000
    471      66.7770      0.00000
    472      66.9331      0.00000
    473      67.0155      0.00000
    474      67.2347      0.00000
    475      67.3103      0.00000
    476      67.7711      0.00000
    477      67.8825      0.00000
    478      68.1866      0.00000
    479      68.3034      0.00000
    480      68.3986      0.00000
    481      68.5974      0.00000
    482      68.8873      0.00000
    483      69.0690      0.00000
    484      69.1189      0.00000
    485      69.4986      0.00000
    486      69.5432      0.00000
    487      69.7333      0.00000
    488      70.0038      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.208   0.002  -0.004  -0.007  -0.002  -7.435   0.002  -0.004
  0.002  -7.218   0.010   0.004  -0.006   0.002  -7.444   0.010
 -0.004   0.010  -7.238  -0.001   0.005  -0.004   0.010  -7.464
 -0.007   0.004  -0.001  -7.218   0.006  -0.007   0.004  -0.001
 -0.002  -0.006   0.005   0.006  -7.236  -0.002  -0.006   0.005
 -7.435   0.002  -0.004  -0.007  -0.002  -7.650   0.002  -0.004
  0.002  -7.444   0.010   0.004  -0.006   0.002  -7.659   0.010
 -0.004   0.010  -7.464  -0.001   0.005  -0.004   0.010  -7.680
 -0.007   0.004  -0.001  -7.444   0.006  -0.007   0.004  -0.001
 -0.002  -0.006   0.005   0.006  -7.462  -0.002  -0.006   0.005
 -0.002   0.002   0.003  -0.002   0.003  -0.002   0.002   0.003
 -0.003   0.005   0.007  -0.003   0.006  -0.003   0.005   0.007
 -0.042   0.029  -0.013  -0.013  -0.014  -0.043   0.029  -0.013
 -0.013   0.020   0.009  -0.033   0.001  -0.013   0.020   0.009
  0.029  -0.013   0.027   0.030  -0.038   0.029  -0.013   0.027
 -0.054   0.038  -0.017  -0.016  -0.018  -0.055   0.039  -0.017
 -0.016   0.027   0.014  -0.044   0.000  -0.016   0.027   0.014
  0.038  -0.016   0.035   0.039  -0.050   0.038  -0.016   0.035
 total augmentation occupancy for first ion, spin component:           1
  2.493  -0.445   0.373   0.285  -0.165  -3.317   0.510  -0.399  -0.330   0.173  -0.051  -0.018   0.042   0.024  -0.066   0.000
 -0.445   1.985  -0.213  -0.372  -0.029   0.493  -2.774   0.308   0.400   0.052  -0.166   0.011  -0.079  -0.030  -0.024   0.005
  0.373  -0.213   2.310   0.004  -0.035  -0.372   0.301  -3.294   0.051  -0.006   0.041  -0.011  -0.014  -0.069  -0.062   0.004
  0.285  -0.372   0.004   2.030  -0.291  -0.320   0.403   0.054  -2.677   0.303   0.204  -0.017   0.006   0.032  -0.120  -0.002
 -0.165  -0.029  -0.035  -0.291   2.546   0.168   0.056  -0.005   0.295  -3.647   0.089   0.001   0.038  -0.023   0.038   0.001
 -3.317   0.493  -0.372  -0.320   0.168   5.338  -0.639   0.451   0.277  -0.239  -0.068   0.007  -0.063  -0.030   0.010  -0.014
  0.510  -2.774   0.301   0.403   0.056  -0.639   4.591  -0.317  -0.445  -0.116   0.022  -0.010   0.067   0.009  -0.032   0.007
 -0.399   0.308  -3.294   0.054  -0.005   0.451  -0.317   5.012  -0.125   0.081  -0.175   0.011   0.017   0.077   0.070  -0.008
 -0.330   0.400   0.051  -2.677   0.295   0.277  -0.445  -0.125   4.370  -0.293  -0.329   0.013  -0.019   0.006   0.179  -0.003
  0.173   0.052  -0.006   0.303  -3.647  -0.239  -0.116   0.081  -0.293   5.456  -0.145   0.003  -0.118   0.046  -0.052   0.005
 -0.051  -0.166   0.041   0.204   0.089  -0.068   0.022  -0.175  -0.329  -0.145   1.901  -0.090  -0.019   0.026   0.020   0.007
 -0.018   0.011  -0.011  -0.017   0.001   0.007  -0.010   0.011   0.013   0.003  -0.090   0.006   0.000  -0.003   0.002   0.000
  0.042  -0.079  -0.014   0.006   0.038  -0.063   0.067   0.017  -0.019  -0.118  -0.019   0.000   0.241   0.008   0.006  -0.027
  0.024  -0.030  -0.069   0.032  -0.023  -0.030   0.009   0.077   0.006   0.046   0.026  -0.003   0.008   0.245   0.013  -0.002
 -0.066  -0.024  -0.062  -0.120   0.038   0.010  -0.032   0.070   0.179  -0.052   0.020   0.002   0.006   0.013   0.247  -0.000
  0.000   0.005   0.004  -0.002   0.001  -0.014   0.007  -0.008  -0.003   0.005   0.007   0.000  -0.027  -0.002  -0.000   0.004
 -0.004   0.001   0.007   0.002   0.003  -0.003   0.008  -0.008  -0.015  -0.005   0.002   0.000  -0.001  -0.028  -0.002   0.000
  0.007   0.003   0.002   0.013   0.004   0.012  -0.003   0.003  -0.009  -0.010  -0.009  -0.000   0.000  -0.001  -0.028  -0.001


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.338E+02 0.249E+02 0.191E+02   -.314E+02 -.262E+02 -.200E+02   -.713E+00 0.107E+01 0.172E+01   0.129E-03 0.218E-02 0.814E-03
   0.203E+02 0.282E+02 -.413E+02   -.201E+02 -.286E+02 0.401E+02   0.544E+00 0.270E+00 0.903E+00   0.498E-03 -.113E-02 -.214E-02
   -.331E+02 0.257E+02 -.390E+01   0.316E+02 -.281E+02 0.258E+01   0.230E+01 0.406E+00 0.114E+01   -.238E-02 -.456E-02 -.165E-02
   -.850E+02 -.419E+02 -.215E+02   0.849E+02 0.464E+02 0.257E+02   -.353E-02 -.159E+01 -.203E+01   0.645E-03 -.449E-04 -.947E-03
   0.376E+02 -.215E+02 -.480E+02   -.396E+02 0.173E+02 0.486E+02   0.370E+00 0.345E+01 0.367E-01   -.201E-02 0.125E-02 -.228E-02
   0.322E+02 -.722E+02 0.538E+02   -.341E+02 0.722E+02 -.551E+02   0.180E+01 0.152E+01 -.316E+00   -.552E-02 -.406E-02 0.777E-03
   0.157E+02 0.760E+02 0.454E+02   -.138E+02 -.755E+02 -.448E+02   -.162E+01 -.151E+01 -.266E+00   -.423E-02 0.150E-02 0.760E-03
   -.265E+01 0.168E+02 -.412E+02   -.328E+00 -.136E+02 0.438E+02   0.207E+01 -.243E+01 -.168E+01   0.165E-02 0.188E-03 0.169E-02
   -.184E+02 -.983E+01 -.160E+02   0.194E+02 0.956E+01 0.140E+02   -.489E+00 0.609E+00 0.153E+01   0.176E-02 -.344E-03 -.255E-02
   0.463E+02 0.266E+02 0.168E+02   -.460E+02 -.276E+02 -.174E+02   -.102E+00 -.812E+00 0.575E-01   0.144E-02 0.171E-02 0.273E-03
   -.631E+02 -.265E+02 0.285E+02   0.645E+02 0.266E+02 -.288E+02   0.570E+00 -.351E+00 -.149E+01   -.467E-03 0.965E-03 0.167E-02
   0.544E+02 -.375E+01 0.220E+02   -.546E+02 0.294E+01 -.215E+02   0.173E+00 -.939E+00 -.110E+01   0.190E-02 -.151E-02 0.739E-03
   -.501E+02 -.386E+01 0.241E+01   0.507E+02 0.441E+01 -.256E+01   -.128E+01 0.533E-01 0.711E-01   -.117E-02 -.123E-02 0.615E-03
   -.410E+02 0.350E+02 -.115E+01   0.393E+02 -.353E+02 0.596E+00   0.118E+01 0.729E+00 -.153E+00   0.222E-03 0.280E-03 0.744E-03
   0.168E+01 -.287E+02 -.357E+02   -.659E+00 0.301E+02 0.367E+02   -.314E+01 0.341E+00 0.196E+00   -.115E-02 0.195E-02 0.119E-03
   0.490E+02 -.258E+02 0.222E+02   -.497E+02 0.253E+02 -.220E+02   0.923E+00 0.132E+00 -.118E+00   0.241E-02 -.215E-02 0.168E-02
 -----------------------------------------------------------------------------------------------
   -.258E+01 -.950E+00 0.149E+01   -.639E-13 0.107E-13 -.142E-13   0.258E+01 0.956E+00 -.149E+01   -.626E-02 -.500E-02 0.305E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.28864      1.69928      5.48100         1.683509     -0.199378      0.776744
      5.96156      4.30528      6.18065         0.674773     -0.114096     -0.302283
      1.65810      4.58659      1.62048         0.743391     -1.978736     -0.182942
      2.66442      0.10042      2.34866        -0.088945      2.960011      2.168416
      0.48805      0.10513      0.26932        -1.662690     -0.738045      0.604078
      0.31734      6.37491      3.62867        -0.116094      1.466942     -1.636677
      0.08389      3.34455      3.74646         0.280078     -1.055936      0.385234
      3.59993      3.12543      6.36080        -0.906009      0.760043      0.957555
      3.66997      6.37962      0.24890         0.453718      0.346726     -0.438381
      5.14291      1.89790      2.23986         0.228108     -1.760589     -0.486046
      2.11988      1.14892      4.93508         1.900929     -0.299825     -1.789175
      5.08923      4.88178      2.08626        -0.053778     -1.747345     -0.634843
      1.96539      4.61385      5.04227        -0.693312      0.602053     -0.084829
      3.03589      3.08016      3.09934        -0.555435      0.492387     -0.701819
      1.29947      2.22772      0.91072        -2.123140      1.659054      1.237178
      4.32981      5.57266      4.41211         0.230202     -0.391604      0.128492
 -----------------------------------------------------------------------------------
    total drift:                               -0.004695      0.001660      0.000700


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.74244652 eV

  energy  without entropy=     -175.75168720  energy(sigma->0) =     -175.74552675
 
 d Force = 0.3425920E-01[ 0.206E-01, 0.479E-01]  d Energy = 0.3435426E-01-0.951E-04
 d Force = 0.1808769E+01[ 0.165E+01, 0.197E+01]  d Ewald  = 0.1808548E+01 0.222E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9927

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.742447  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.415752 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.30: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.989
     LOOP+:  cpu time    3.33: real time    3.35


----------------------------------------- Iteration   14(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.31: real time    1.31
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.35

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2760943E-01  (-0.6833356E-04)
 number of electron     112.0000062 magnetization 
 augmentation part       25.2650435 magnetization 

 Broyden mixing:
  rms(total) = 0.75525E-02    rms(broyden)= 0.74530E-02
  rms(prec ) = 0.14761E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6559.72448935
  -Hartree energ DENC   =      -921.12791292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79414156
  PAW double counting   =     15490.18234683   -14637.64495626
  entropy T*S    EENTRO =         0.00603977
  eigenvalues    EBANDS =      -256.99807704
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.77006006 eV

  energy without entropy =     -175.77609983  energy(sigma->0) =     -175.77207332


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1875852E-03  (-0.2966679E-03)
 number of electron     112.0000062 magnetization 
 augmentation part       25.2661360 magnetization 

 Broyden mixing:
  rms(total) = 0.88781E-02    rms(broyden)= 0.88706E-02
  rms(prec ) = 0.15484E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3847
  0.3847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6559.72448935
  -Hartree energ DENC   =      -921.10434613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79553655
  PAW double counting   =     15490.27657894   -14637.73858652
  entropy T*S    EENTRO =         0.00604744
  eigenvalues    EBANDS =      -257.02104594
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.77024764 eV

  energy without entropy =     -175.77629508  energy(sigma->0) =     -175.77226346


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.62: real time    0.62

 eigenvalue-minimisations  :   790
 total energy-change (2. order) : 0.8859546E-04  (-0.5699299E-05)
 number of electron     112.0000062 magnetization 
 augmentation part       25.2661360 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6559.72448935
  -Hartree energ DENC   =      -921.11015477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79567054
  PAW double counting   =     15490.18506330   -14637.64648413
  entropy T*S    EENTRO =         0.00604472
  eigenvalues    EBANDS =      -257.01559874
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.77015905 eV

  energy without entropy =     -175.77620377  energy(sigma->0) =     -175.77217396


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4350       2 -36.3754       3 -36.8143       4 -36.4677       5 -33.7371
       6 -33.7704       7 -33.7168       8 -33.8614       9 -34.4698      10 -35.2223
      11 -34.6393      12 -34.5991      13 -39.0308      14 -38.8950      15 -38.7549
      16 -38.5581
 
 
 
 E-fermi :   6.5630     XC(G=0): -12.6478     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4057      2.00000
      2     -24.3423      2.00000
      3     -24.3212      2.00000
      4     -24.2995      2.00000
      5     -24.2556      2.00000
      6     -24.2022      2.00000
      7     -24.1796      2.00000
      8     -24.1525      2.00000
      9     -24.0998      2.00000
     10     -24.0372      2.00000
     11     -24.0250      2.00000
     12     -23.9372      2.00000
     13      -1.3611      2.00000
     14       1.2422      2.00000
     15       1.4037      2.00000
     16       1.5363      2.00000
     17       1.7440      2.00000
     18       1.8042      2.00000
     19       1.8710      2.00000
     20       2.0169      2.00000
     21       2.2001      2.00000
     22       2.3086      2.00000
     23       2.4436      2.00000
     24       2.6213      2.00000
     25       2.7010      2.00000
     26       2.7456      2.00000
     27       2.9337      2.00000
     28       3.1462      2.00000
     29       3.2595      2.00000
     30       3.2924      2.00000
     31       3.4569      2.00000
     32       3.6028      2.00000
     33       3.6355      2.00000
     34       3.6993      2.00000
     35       3.8867      2.00000
     36       3.9662      2.00000
     37       4.0437      2.00000
     38       4.1698      2.00000
     39       4.2234      2.00000
     40       4.3281      2.00000
     41       4.4174      2.00000
     42       4.5599      2.00000
     43       4.5742      2.00000
     44       4.7334      2.00000
     45       4.7694      2.00000
     46       4.9884      2.00000
     47       5.1037      2.00000
     48       5.1732      2.00000
     49       5.3914      2.00000
     50       5.4078      2.00000
     51       5.5755      2.00000
     52       5.6898      2.00000
     53       5.8721      2.00000
     54       5.9916      2.00000
     55       6.1052      2.00000
     56       6.4759      2.00012
     57       6.8820     -0.00012
     58       6.9691     -0.00000
     59       7.1190     -0.00000
     60       7.2822     -0.00000
     61       7.3499     -0.00000
     62       7.5833     -0.00000
     63       7.6597     -0.00000
     64       7.7396     -0.00000
     65       7.8074     -0.00000
     66       7.9388     -0.00000
     67       8.0940     -0.00000
     68       8.2148     -0.00000
     69       8.3672     -0.00000
     70       8.4308     -0.00000
     71       8.5478     -0.00000
     72       8.7041     -0.00000
     73       8.8254     -0.00000
     74       9.1077     -0.00000
     75       9.2301     -0.00000
     76       9.3356     -0.00000
     77       9.3648     -0.00000
     78       9.4620      0.00000
     79       9.5807      0.00000
     80       9.6510      0.00000
     81       9.7124      0.00000
     82       9.8516      0.00000
     83       9.8877      0.00000
     84      10.0919      0.00000
     85      10.1695      0.00000
     86      10.2564      0.00000
     87      10.3976      0.00000
     88      10.5028      0.00000
     89      10.6685      0.00000
     90      10.8133      0.00000
     91      10.9056      0.00000
     92      11.0342      0.00000
     93      11.0829      0.00000
     94      11.2428      0.00000
     95      11.2987      0.00000
     96      11.3782      0.00000
     97      11.5092      0.00000
     98      11.6453      0.00000
     99      11.9839      0.00000
    100      12.1728      0.00000
    101      12.2864      0.00000
    102      12.5211      0.00000
    103      12.5856      0.00000
    104      12.9485      0.00000
    105      13.1640      0.00000
    106      15.0759      0.00000
    107      15.2230      0.00000
    108      15.6426      0.00000
    109      16.0126      0.00000
    110      16.0738      0.00000
    111      16.7644      0.00000
    112      16.8696      0.00000
    113      17.2463      0.00000
    114      17.4996      0.00000
    115      17.6939      0.00000
    116      17.8320      0.00000
    117      18.1901      0.00000
    118      18.3053      0.00000
    119      18.5920      0.00000
    120      19.0089      0.00000
    121      19.1837      0.00000
    122      19.4277      0.00000
    123      19.5114      0.00000
    124      19.8115      0.00000
    125      19.8840      0.00000
    126      20.2250      0.00000
    127      20.3782      0.00000
    128      20.4259      0.00000
    129      20.4885      0.00000
    130      20.6223      0.00000
    131      20.7789      0.00000
    132      20.8936      0.00000
    133      21.1015      0.00000
    134      21.3680      0.00000
    135      21.5763      0.00000
    136      21.8222      0.00000
    137      22.0899      0.00000
    138      22.2400      0.00000
    139      22.3947      0.00000
    140      22.6043      0.00000
    141      22.6699      0.00000
    142      22.9378      0.00000
    143      23.1662      0.00000
    144      23.2835      0.00000
    145      23.4974      0.00000
    146      23.7855      0.00000
    147      23.9815      0.00000
    148      24.1194      0.00000
    149      24.2282      0.00000
    150      24.4065      0.00000
    151      24.4514      0.00000
    152      24.5941      0.00000
    153      25.0451      0.00000
    154      25.2830      0.00000
    155      25.5423      0.00000
    156      25.7183      0.00000
    157      25.7813      0.00000
    158      26.0140      0.00000
    159      26.2140      0.00000
    160      26.3345      0.00000
    161      26.5211      0.00000
    162      26.7128      0.00000
    163      26.8550      0.00000
    164      27.1082      0.00000
    165      27.3779      0.00000
    166      27.4707      0.00000
    167      27.7449      0.00000
    168      28.0202      0.00000
    169      28.1477      0.00000
    170      28.3472      0.00000
    171      28.5982      0.00000
    172      28.7027      0.00000
    173      28.9323      0.00000
    174      29.2056      0.00000
    175      29.3973      0.00000
    176      29.6117      0.00000
    177      29.7498      0.00000
    178      29.8558      0.00000
    179      30.0981      0.00000
    180      30.3100      0.00000
    181      30.4650      0.00000
    182      30.5105      0.00000
    183      30.7689      0.00000
    184      31.0130      0.00000
    185      31.2127      0.00000
    186      31.4913      0.00000
    187      31.6912      0.00000
    188      31.8914      0.00000
    189      32.0130      0.00000
    190      32.0958      0.00000
    191      32.2526      0.00000
    192      32.5945      0.00000
    193      32.7735      0.00000
    194      32.7960      0.00000
    195      33.0478      0.00000
    196      33.1655      0.00000
    197      33.3359      0.00000
    198      33.4123      0.00000
    199      33.5685      0.00000
    200      33.6076      0.00000
    201      33.8750      0.00000
    202      33.9041      0.00000
    203      33.9972      0.00000
    204      34.1606      0.00000
    205      34.2793      0.00000
    206      34.5296      0.00000
    207      34.5517      0.00000
    208      34.5607      0.00000
    209      34.6303      0.00000
    210      34.6843      0.00000
    211      34.9399      0.00000
    212      35.1919      0.00000
    213      35.3104      0.00000
    214      35.4377      0.00000
    215      35.5960      0.00000
    216      35.7847      0.00000
    217      35.9426      0.00000
    218      35.9804      0.00000
    219      36.1507      0.00000
    220      36.3543      0.00000
    221      36.5058      0.00000
    222      36.8427      0.00000
    223      36.9194      0.00000
    224      37.2171      0.00000
    225      37.2693      0.00000
    226      37.4145      0.00000
    227      37.4997      0.00000
    228      37.6324      0.00000
    229      37.7607      0.00000
    230      37.8862      0.00000
    231      38.0503      0.00000
    232      38.1046      0.00000
    233      38.3994      0.00000
    234      38.5018      0.00000
    235      38.5894      0.00000
    236      38.7301      0.00000
    237      38.8240      0.00000
    238      38.9388      0.00000
    239      39.0582      0.00000
    240      39.2456      0.00000
    241      39.4141      0.00000
    242      39.4582      0.00000
    243      39.6067      0.00000
    244      39.8433      0.00000
    245      39.9337      0.00000
    246      40.0094      0.00000
    247      40.3421      0.00000
    248      40.3728      0.00000
    249      40.4004      0.00000
    250      40.6169      0.00000
    251      40.9584      0.00000
    252      41.0348      0.00000
    253      41.0884      0.00000
    254      41.2097      0.00000
    255      41.3074      0.00000
    256      41.3942      0.00000
    257      41.4264      0.00000
    258      41.5055      0.00000
    259      41.6135      0.00000
    260      41.6378      0.00000
    261      41.6825      0.00000
    262      41.7084      0.00000
    263      41.7190      0.00000
    264      41.7339      0.00000
    265      41.7712      0.00000
    266      41.7924      0.00000
    267      41.8064      0.00000
    268      41.8509      0.00000
    269      41.8909      0.00000
    270      41.9111      0.00000
    271      41.9313      0.00000
    272      41.9699      0.00000
    273      42.0264      0.00000
    274      42.0593      0.00000
    275      42.0841      0.00000
    276      42.1118      0.00000
    277      42.1629      0.00000
    278      42.2049      0.00000
    279      42.2087      0.00000
    280      42.2657      0.00000
    281      42.2875      0.00000
    282      42.3284      0.00000
    283      42.3640      0.00000
    284      42.3846      0.00000
    285      42.4206      0.00000
    286      42.4477      0.00000
    287      42.4965      0.00000
    288      42.5843      0.00000
    289      42.6308      0.00000
    290      42.8657      0.00000
    291      43.0452      0.00000
    292      43.1301      0.00000
    293      43.2368      0.00000
    294      43.3563      0.00000
    295      43.4438      0.00000
    296      43.6268      0.00000
    297      43.7422      0.00000
    298      43.9013      0.00000
    299      44.0519      0.00000
    300      44.0898      0.00000
    301      44.3951      0.00000
    302      44.5671      0.00000
    303      44.6765      0.00000
    304      44.8541      0.00000
    305      44.9228      0.00000
    306      45.0370      0.00000
    307      45.1468      0.00000
    308      45.3728      0.00000
    309      45.5009      0.00000
    310      45.7958      0.00000
    311      45.9907      0.00000
    312      46.1924      0.00000
    313      46.3440      0.00000
    314      46.3731      0.00000
    315      46.5090      0.00000
    316      46.7148      0.00000
    317      46.7453      0.00000
    318      46.8745      0.00000
    319      46.9510      0.00000
    320      47.0184      0.00000
    321      47.1770      0.00000
    322      47.2113      0.00000
    323      47.4374      0.00000
    324      47.5121      0.00000
    325      47.5234      0.00000
    326      47.6266      0.00000
    327      47.6654      0.00000
    328      47.7240      0.00000
    329      47.7567      0.00000
    330      47.8074      0.00000
    331      47.8689      0.00000
    332      47.8973      0.00000
    333      47.9472      0.00000
    334      48.0853      0.00000
    335      48.1967      0.00000
    336      48.3641      0.00000
    337      48.3949      0.00000
    338      48.4655      0.00000
    339      48.6636      0.00000
    340      48.7812      0.00000
    341      48.9256      0.00000
    342      49.0176      0.00000
    343      49.2013      0.00000
    344      49.4423      0.00000
    345      49.5657      0.00000
    346      49.7429      0.00000
    347      49.8207      0.00000
    348      50.1153      0.00000
    349      50.3272      0.00000
    350      50.4323      0.00000
    351      50.4580      0.00000
    352      50.5184      0.00000
    353      50.7028      0.00000
    354      50.8159      0.00000
    355      51.0171      0.00000
    356      51.3661      0.00000
    357      51.4169      0.00000
    358      51.4507      0.00000
    359      51.7263      0.00000
    360      51.8968      0.00000
    361      52.0267      0.00000
    362      52.1268      0.00000
    363      52.2136      0.00000
    364      52.4663      0.00000
    365      52.5193      0.00000
    366      52.8167      0.00000
    367      52.8684      0.00000
    368      53.0030      0.00000
    369      53.2258      0.00000
    370      53.3494      0.00000
    371      53.3604      0.00000
    372      53.5506      0.00000
    373      53.5797      0.00000
    374      53.8117      0.00000
    375      53.8648      0.00000
    376      54.0173      0.00000
    377      54.1259      0.00000
    378      54.3411      0.00000
    379      54.5205      0.00000
    380      54.5487      0.00000
    381      54.6838      0.00000
    382      54.9461      0.00000
    383      55.0000      0.00000
    384      55.0620      0.00000
    385      55.4165      0.00000
    386      55.5268      0.00000
    387      55.5726      0.00000
    388      55.7705      0.00000
    389      55.8855      0.00000
    390      55.9738      0.00000
    391      56.3064      0.00000
    392      56.3654      0.00000
    393      56.4476      0.00000
    394      56.5170      0.00000
    395      56.6921      0.00000
    396      56.8308      0.00000
    397      56.9095      0.00000
    398      57.0326      0.00000
    399      57.1506      0.00000
    400      57.3361      0.00000
    401      57.3833      0.00000
    402      57.5572      0.00000
    403      57.7564      0.00000
    404      57.7697      0.00000
    405      57.9830      0.00000
    406      58.0200      0.00000
    407      58.1066      0.00000
    408      58.4198      0.00000
    409      58.5458      0.00000
    410      58.6487      0.00000
    411      58.8232      0.00000
    412      58.8783      0.00000
    413      58.9177      0.00000
    414      59.0347      0.00000
    415      59.1940      0.00000
    416      59.3177      0.00000
    417      59.4254      0.00000
    418      59.7401      0.00000
    419      59.7560      0.00000
    420      59.9145      0.00000
    421      59.9590      0.00000
    422      60.1092      0.00000
    423      60.3078      0.00000
    424      60.5283      0.00000
    425      60.7557      0.00000
    426      60.9076      0.00000
    427      61.0435      0.00000
    428      61.1380      0.00000
    429      61.1828      0.00000
    430      61.4714      0.00000
    431      61.5547      0.00000
    432      61.7838      0.00000
    433      61.8718      0.00000
    434      62.0374      0.00000
    435      62.0758      0.00000
    436      62.1250      0.00000
    437      62.3297      0.00000
    438      62.4166      0.00000
    439      62.4879      0.00000
    440      62.6357      0.00000
    441      62.8028      0.00000
    442      62.9367      0.00000
    443      63.0082      0.00000
    444      63.2362      0.00000
    445      63.3923      0.00000
    446      63.4603      0.00000
    447      63.6167      0.00000
    448      63.7655      0.00000
    449      63.8345      0.00000
    450      63.9540      0.00000
    451      64.1493      0.00000
    452      64.2558      0.00000
    453      64.3161      0.00000
    454      64.4077      0.00000
    455      64.6169      0.00000
    456      64.7101      0.00000
    457      64.9051      0.00000
    458      65.0489      0.00000
    459      65.1519      0.00000
    460      65.2108      0.00000
    461      65.3202      0.00000
    462      65.3675      0.00000
    463      65.5308      0.00000
    464      65.5564      0.00000
    465      65.8098      0.00000
    466      66.0153      0.00000
    467      66.1125      0.00000
    468      66.3735      0.00000
    469      66.4668      0.00000
    470      66.6774      0.00000
    471      66.7781      0.00000
    472      66.9500      0.00000
    473      67.0131      0.00000
    474      67.2399      0.00000
    475      67.3271      0.00000
    476      67.7918      0.00000
    477      67.8489      0.00000
    478      68.1773      0.00000
    479      68.3223      0.00000
    480      68.4021      0.00000
    481      68.5977      0.00000
    482      68.9184      0.00000
    483      69.0893      0.00000
    484      69.1509      0.00000
    485      69.5098      0.00000
    486      69.5621      0.00000
    487      69.7216      0.00000
    488      69.8949      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.208   0.002  -0.003  -0.007  -0.002  -7.434   0.002  -0.003
  0.002  -7.218   0.010   0.003  -0.006   0.002  -7.444   0.010
 -0.003   0.010  -7.240  -0.001   0.005  -0.003   0.010  -7.466
 -0.007   0.003  -0.001  -7.220   0.006  -0.007   0.003  -0.000
 -0.002  -0.006   0.005   0.006  -7.236  -0.002  -0.006   0.005
 -7.434   0.002  -0.003  -0.007  -0.002  -7.649   0.002  -0.003
  0.002  -7.444   0.010   0.003  -0.006   0.002  -7.660   0.010
 -0.003   0.010  -7.466  -0.000   0.005  -0.003   0.010  -7.682
 -0.007   0.003  -0.000  -7.446   0.006  -0.007   0.003  -0.000
 -0.002  -0.006   0.005   0.006  -7.462  -0.002  -0.006   0.005
 -0.001   0.002   0.004  -0.002   0.003  -0.002   0.002   0.004
 -0.002   0.005   0.009  -0.003   0.006  -0.002   0.005   0.009
 -0.038   0.027  -0.010  -0.013  -0.010  -0.039   0.027  -0.010
 -0.013   0.015   0.008  -0.030   0.001  -0.013   0.015   0.008
  0.023  -0.013   0.025   0.028  -0.035   0.023  -0.013   0.025
 -0.049   0.036  -0.013  -0.015  -0.012  -0.050   0.037  -0.013
 -0.015   0.020   0.013  -0.040   0.000  -0.016   0.020   0.013
  0.030  -0.015   0.032   0.037  -0.046   0.030  -0.016   0.032
 total augmentation occupancy for first ion, spin component:           1
  2.410  -0.384   0.340   0.231  -0.163  -3.223   0.449  -0.367  -0.281   0.172  -0.054  -0.017   0.033   0.023  -0.055   0.001
 -0.384   1.964  -0.213  -0.349  -0.019   0.433  -2.749   0.313   0.376   0.034  -0.162   0.009  -0.077  -0.022  -0.024   0.005
  0.340  -0.213   2.290  -0.011  -0.028  -0.341   0.305  -3.274   0.061  -0.012   0.035  -0.011  -0.019  -0.070  -0.055   0.005
  0.231  -0.349  -0.011   1.992  -0.269  -0.273   0.378   0.064  -2.639   0.283   0.197  -0.015   0.003   0.023  -0.117  -0.002
 -0.163  -0.019  -0.028  -0.269   2.523   0.167   0.039  -0.012   0.276  -3.619   0.090   0.000   0.030  -0.021   0.030   0.001
 -3.223   0.433  -0.341  -0.273   0.167   5.237  -0.577   0.419   0.229  -0.236  -0.066   0.006  -0.058  -0.029  -0.001  -0.013
  0.449  -2.749   0.305   0.378   0.039  -0.577   4.566  -0.325  -0.419  -0.090   0.013  -0.009   0.065  -0.002  -0.030   0.006
 -0.367   0.313  -3.274   0.064  -0.012   0.419  -0.325   4.988  -0.128   0.086  -0.168   0.012   0.022   0.076   0.063  -0.008
 -0.281   0.376   0.061  -2.639   0.276   0.229  -0.419  -0.128   4.331  -0.272  -0.320   0.011  -0.018   0.013   0.178  -0.003
  0.172   0.034  -0.012   0.283  -3.619  -0.236  -0.090   0.086  -0.272   5.420  -0.143   0.004  -0.107   0.046  -0.042   0.006
 -0.054  -0.162   0.035   0.197   0.090  -0.066   0.013  -0.168  -0.320  -0.143   1.904  -0.090  -0.023   0.026   0.021   0.007
 -0.017   0.009  -0.011  -0.015   0.000   0.006  -0.009   0.012   0.011   0.004  -0.090   0.006   0.001  -0.002   0.002   0.000
  0.033  -0.077  -0.019   0.003   0.030  -0.058   0.065   0.022  -0.018  -0.107  -0.023   0.001   0.242   0.008   0.005  -0.027
  0.023  -0.022  -0.070   0.023  -0.021  -0.029  -0.002   0.076   0.013   0.046   0.026  -0.002   0.008   0.245   0.014  -0.002
 -0.055  -0.024  -0.055  -0.117   0.030  -0.001  -0.030   0.063   0.178  -0.042   0.021   0.002   0.005   0.014   0.246  -0.000
  0.001   0.005   0.005  -0.002   0.001  -0.013   0.006  -0.008  -0.003   0.006   0.007   0.000  -0.027  -0.002  -0.000   0.003
 -0.004   0.000   0.007   0.003   0.003  -0.003   0.007  -0.009  -0.014  -0.005   0.002   0.000  -0.001  -0.028  -0.002   0.000
  0.006   0.003   0.002   0.013   0.004   0.011  -0.003   0.003  -0.009  -0.010  -0.009  -0.000   0.000  -0.001  -0.028  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.359E+02 0.214E+02 0.186E+02   -.337E+02 -.224E+02 -.195E+02   -.627E+00 0.112E+01 0.170E+01   0.234E-03 -.964E-02 -.654E-02
   0.205E+02 0.302E+02 -.395E+02   -.204E+02 -.308E+02 0.382E+02   0.485E+00 0.302E+00 0.887E+00   -.359E-02 -.191E-02 -.309E-02
   -.349E+02 0.279E+02 -.287E+01   0.333E+02 -.305E+02 0.154E+01   0.241E+01 0.471E+00 0.120E+01   0.182E-02 0.174E-01 0.649E-02
   -.847E+02 -.428E+02 -.196E+02   0.847E+02 0.474E+02 0.237E+02   -.248E+00 -.153E+01 -.212E+01   -.204E-02 0.602E-02 0.627E-02
   0.341E+02 -.226E+02 -.462E+02   -.358E+02 0.187E+02 0.469E+02   0.301E+00 0.327E+01 0.523E-02   -.119E-01 0.291E-02 -.880E-02
   0.303E+02 -.736E+02 0.505E+02   -.321E+02 0.737E+02 -.516E+02   0.168E+01 0.140E+01 -.404E+00   0.622E-02 0.215E-01 0.545E-02
   0.143E+02 0.770E+02 0.430E+02   -.123E+02 -.765E+02 -.421E+02   -.167E+01 -.158E+01 -.396E+00   -.678E-02 -.176E-01 0.187E-01
   -.210E+01 0.172E+02 -.403E+02   -.695E+00 -.142E+02 0.427E+02   0.188E+01 -.220E+01 -.160E+01   0.240E-01 -.167E-01 -.206E-01
   -.166E+02 -.939E+01 -.159E+02   0.175E+02 0.914E+01 0.140E+02   -.486E+00 0.446E+00 0.151E+01   0.340E-02 0.899E-02 -.898E-03
   0.463E+02 0.262E+02 0.169E+02   -.459E+02 -.272E+02 -.174E+02   -.854E-01 -.833E+00 0.115E+00   0.949E-03 -.736E-02 0.269E-02
   -.622E+02 -.264E+02 0.279E+02   0.635E+02 0.264E+02 -.282E+02   0.540E+00 -.348E+00 -.148E+01   0.212E-02 -.418E-02 -.652E-02
   0.559E+02 -.333E+01 0.234E+02   -.561E+02 0.257E+01 -.230E+02   0.106E+00 -.905E+00 -.120E+01   -.185E-02 0.538E-02 0.726E-03
   -.498E+02 -.348E+01 0.161E+01   0.504E+02 0.401E+01 -.176E+01   -.128E+01 0.955E-01 0.164E+00   -.137E-02 0.653E-02 -.311E-02
   -.393E+02 0.351E+02 -.875E+00   0.374E+02 -.352E+02 0.285E+00   0.117E+01 0.679E+00 -.181E+00   0.651E-02 -.580E-02 0.865E-02
   0.439E+00 -.289E+02 -.352E+02   0.630E+00 0.302E+02 0.363E+02   -.312E+01 0.337E+00 0.211E+00   -.796E-02 -.130E-01 -.627E-02
   0.499E+02 -.252E+02 0.202E+02   -.506E+02 0.247E+02 -.199E+02   0.929E+00 0.943E-01 -.722E-01   0.237E-02 0.157E-01 0.508E-05
 -----------------------------------------------------------------------------------------------
   -.201E+01 -.829E+00 0.167E+01   0.711E-14 -.426E-13 -.178E-13   0.200E+01 0.823E+00 -.166E+01   0.122E-01 0.827E-02 -.680E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.30205      1.68761      5.47693         1.519899      0.123758      0.829617
      5.96317      4.31283      6.18711         0.630533     -0.264017     -0.457208
      1.65565      4.59809      1.61984         0.872288     -2.168916     -0.116987
      2.66912      0.09246      2.36441        -0.184013      3.083232      1.905292
      0.48426      0.10331      0.26711        -1.492862     -0.665006      0.650954
      0.31370      6.37263      3.61558        -0.051390      1.511776     -1.505592
      0.07388      3.34650      3.74060         0.344126     -1.161229      0.455032
      3.60340      3.12736      6.36472        -0.888519      0.692280      0.842229
      3.67286      6.38958      0.24989         0.396573      0.212685     -0.415390
      5.13767      1.89353      2.23661         0.305223     -1.812344     -0.435521
      2.11959      1.15291      4.93596         1.851633     -0.323901     -1.765871
      5.09076      4.87824      2.09098        -0.126070     -1.662653     -0.790933
      1.96512      4.60917      5.03663        -0.674076      0.635033      0.018414
      3.03831      3.07657      3.10232        -0.668101      0.517574     -0.763091
      1.29607      2.22871      0.91197        -2.058533      1.677115      1.271064
      4.33011      5.57440      4.40972         0.221380     -0.392574      0.280205
 -----------------------------------------------------------------------------------
    total drift:                               -0.001907      0.002812      0.002215


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.77015905 eV

  energy  without entropy=     -175.77620377  energy(sigma->0) =     -175.77217396
 
 d Force = 0.2676075E-01[ 0.137E-01, 0.398E-01]  d Energy = 0.2771253E-01-0.952E-03
 d Force = 0.1747728E+01[ 0.158E+01, 0.191E+01]  d Ewald  = 0.1747475E+01 0.252E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9943

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.770159  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.443465 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time    3.40: real time    3.42


----------------------------------------- Iteration   15(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.21: real time    1.22
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1704027E-01  (-0.2626430E-04)
 number of electron     112.0000051 magnetization 
 augmentation part       25.2647895 magnetization 

 Broyden mixing:
  rms(total) = 0.16412E-01    rms(broyden)= 0.16141E-01
  rms(prec ) = 0.34891E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6561.40367377
  -Hartree energ DENC   =      -919.71216516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79730029
  PAW double counting   =     15476.90333400   -14624.35811393
  entropy T*S    EENTRO =         0.01301110
  eigenvalues    EBANDS =      -256.76351034
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.78728792 eV

  energy without entropy =     -175.80029902  energy(sigma->0) =     -175.79162495


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5449932E-04  (-0.1903939E-03)
 number of electron     112.0000051 magnetization 
 augmentation part       25.2609874 magnetization 

 Broyden mixing:
  rms(total) = 0.22408E-01    rms(broyden)= 0.22387E-01
  rms(prec ) = 0.43053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3651
  0.3651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6561.40367377
  -Hartree energ DENC   =      -919.72251611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79696404
  PAW double counting   =     15476.80374002   -14624.26157618
  entropy T*S    EENTRO =         0.01347787
  eigenvalues    EBANDS =      -256.75096068
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.78734242 eV

  energy without entropy =     -175.80082029  energy(sigma->0) =     -175.79183504


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.35: real time    0.35
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.67

 eigenvalue-minimisations  :   885
 total energy-change (2. order) : 0.6829475E-03  (-0.5255945E-05)
 number of electron     112.0000051 magnetization 
 augmentation part       25.2635869 magnetization 

 Broyden mixing:
  rms(total) = 0.68799E-02    rms(broyden)= 0.68712E-02
  rms(prec ) = 0.99787E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0062
  1.5837  0.4287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6561.40367377
  -Hartree energ DENC   =      -919.73005539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79531118
  PAW double counting   =     15477.03388740   -14624.48945625
  entropy T*S    EENTRO =         0.01341272
  eigenvalues    EBANDS =      -256.74659347
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.78665947 eV

  energy without entropy =     -175.80007219  energy(sigma->0) =     -175.79113038


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.27: real time    0.27
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.57: real time    0.57

 eigenvalue-minimisations  :   659
 total energy-change (2. order) : 0.2980204E-04  (-0.6735758E-06)
 number of electron     112.0000051 magnetization 
 augmentation part       25.2635869 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6561.40367377
  -Hartree energ DENC   =      -919.72446789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79519969
  PAW double counting   =     15477.25256622   -14624.70935289
  entropy T*S    EENTRO =         0.01343684
  eigenvalues    EBANDS =      -256.75106896
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.78662967 eV

  energy without entropy =     -175.80006651  energy(sigma->0) =     -175.79110861


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4330       2 -36.3746       3 -36.8291       4 -36.4637       5 -33.7302
       6 -33.7636       7 -33.7031       8 -33.8773       9 -34.4733      10 -35.2100
      11 -34.6537      12 -34.5713      13 -39.0503      14 -38.8985      15 -38.7561
      16 -38.5528
 
 
 
 E-fermi :   6.8268     XC(G=0): -12.6485     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4005      2.00000
      2     -24.3417      2.00000
      3     -24.3213      2.00000
      4     -24.2962      2.00000
      5     -24.2639      2.00000
      6     -24.2107      2.00000
      7     -24.1680      2.00000
      8     -24.1459      2.00000
      9     -24.0967      2.00000
     10     -24.0306      2.00000
     11     -24.0152      2.00000
     12     -23.9307      2.00000
     13      -1.3622      2.00000
     14       1.2401      2.00000
     15       1.4077      2.00000
     16       1.5385      2.00000
     17       1.7469      2.00000
     18       1.7946      2.00000
     19       1.8672      2.00000
     20       2.0134      2.00000
     21       2.2030      2.00000
     22       2.3142      2.00000
     23       2.4477      2.00000
     24       2.6244      2.00000
     25       2.7038      2.00000
     26       2.7500      2.00000
     27       2.9324      2.00000
     28       3.1484      2.00000
     29       3.2653      2.00000
     30       3.2947      2.00000
     31       3.4582      2.00000
     32       3.5916      2.00000
     33       3.6403      2.00000
     34       3.7030      2.00000
     35       3.8895      2.00000
     36       3.9644      2.00000
     37       4.0475      2.00000
     38       4.1727      2.00000
     39       4.2107      2.00000
     40       4.3252      2.00000
     41       4.4085      2.00000
     42       4.5691      2.00000
     43       4.5832      2.00000
     44       4.7481      2.00000
     45       4.7678      2.00000
     46       4.9956      2.00000
     47       5.1103      2.00000
     48       5.1877      2.00000
     49       5.3948      2.00000
     50       5.4121      2.00000
     51       5.5856      2.00000
     52       5.7119      2.00000
     53       5.8744      2.00000
     54       5.9924      2.00000
     55       6.1039      2.00000
     56       6.4694      2.00001
     57       6.9006      0.07079
     58       6.9584     -0.07027
     59       7.1170     -0.00053
     60       7.2961     -0.00000
     61       7.3547     -0.00000
     62       7.5745     -0.00000
     63       7.6536     -0.00000
     64       7.7360     -0.00000
     65       7.7898     -0.00000
     66       7.9312     -0.00000
     67       8.0906     -0.00000
     68       8.2212     -0.00000
     69       8.3626     -0.00000
     70       8.4236     -0.00000
     71       8.5479     -0.00000
     72       8.7118     -0.00000
     73       8.8176     -0.00000
     74       9.1067     -0.00000
     75       9.2357     -0.00000
     76       9.3357     -0.00000
     77       9.3613     -0.00000
     78       9.4619     -0.00000
     79       9.5674     -0.00000
     80       9.6478     -0.00000
     81       9.7188      0.00000
     82       9.8482      0.00000
     83       9.9075      0.00000
     84      10.0786      0.00000
     85      10.1673      0.00000
     86      10.2534      0.00000
     87      10.3999      0.00000
     88      10.4923      0.00000
     89      10.6703      0.00000
     90      10.8044      0.00000
     91      10.9117      0.00000
     92      11.0373      0.00000
     93      11.0851      0.00000
     94      11.2508      0.00000
     95      11.3044      0.00000
     96      11.3750      0.00000
     97      11.4981      0.00000
     98      11.6443      0.00000
     99      11.9860      0.00000
    100      12.1570      0.00000
    101      12.2676      0.00000
    102      12.5146      0.00000
    103      12.5767      0.00000
    104      12.9622      0.00000
    105      13.1516      0.00000
    106      15.0575      0.00000
    107      15.2248      0.00000
    108      15.6625      0.00000
    109      16.0358      0.00000
    110      16.0638      0.00000
    111      16.7612      0.00000
    112      16.8791      0.00000
    113      17.2406      0.00000
    114      17.5037      0.00000
    115      17.7012      0.00000
    116      17.8435      0.00000
    117      18.1807      0.00000
    118      18.3154      0.00000
    119      18.5964      0.00000
    120      19.0115      0.00000
    121      19.1897      0.00000
    122      19.4491      0.00000
    123      19.5178      0.00000
    124      19.8209      0.00000
    125      19.8679      0.00000
    126      20.2261      0.00000
    127      20.3621      0.00000
    128      20.4521      0.00000
    129      20.4989      0.00000
    130      20.6144      0.00000
    131      20.7861      0.00000
    132      20.8817      0.00000
    133      21.1054      0.00000
    134      21.3414      0.00000
    135      21.5760      0.00000
    136      21.8141      0.00000
    137      22.0977      0.00000
    138      22.2360      0.00000
    139      22.3891      0.00000
    140      22.6100      0.00000
    141      22.6671      0.00000
    142      22.9421      0.00000
    143      23.1735      0.00000
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    483      69.1009      0.00000
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    487      69.7310      0.00000
    488      69.7943      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.205   0.002  -0.002  -0.007  -0.002  -7.431   0.002  -0.002
  0.002  -7.217   0.010   0.002  -0.005   0.002  -7.443   0.010
 -0.002   0.010  -7.240  -0.000   0.006  -0.002   0.010  -7.466
 -0.007   0.002  -0.000  -7.220   0.006  -0.007   0.002  -0.000
 -0.002  -0.005   0.006   0.006  -7.234  -0.002  -0.005   0.006
 -7.431   0.002  -0.002  -0.007  -0.002  -7.647   0.002  -0.002
  0.002  -7.443   0.010   0.002  -0.005   0.002  -7.659   0.010
 -0.002   0.010  -7.466  -0.000   0.006  -0.002   0.010  -7.682
 -0.007   0.002  -0.000  -7.446   0.006  -0.007   0.002  -0.000
 -0.002  -0.005   0.006   0.006  -7.460  -0.002  -0.005   0.006
 -0.001   0.002   0.005  -0.002   0.003  -0.001   0.002   0.005
 -0.001   0.005   0.011  -0.003   0.007  -0.001   0.005   0.011
 -0.034   0.026  -0.007  -0.012  -0.006  -0.034   0.026  -0.007
 -0.012   0.011   0.007  -0.027   0.001  -0.013   0.011   0.007
  0.017  -0.012   0.023   0.027  -0.032   0.017  -0.013   0.023
 -0.044   0.034  -0.009  -0.015  -0.006  -0.044   0.035  -0.009
 -0.015   0.014   0.012  -0.035   0.000  -0.015   0.014   0.012
  0.022  -0.015   0.029   0.035  -0.041   0.022  -0.015   0.029
 total augmentation occupancy for first ion, spin component:           1
  2.335  -0.324   0.312   0.177  -0.162  -3.140   0.389  -0.340  -0.232   0.171  -0.056  -0.016   0.024   0.021  -0.046   0.002
 -0.324   1.948  -0.213  -0.333  -0.007   0.373  -2.730   0.317   0.355   0.015  -0.157   0.008  -0.076  -0.015  -0.025   0.005
  0.312  -0.213   2.277  -0.025  -0.024  -0.315   0.309  -3.262   0.071  -0.016   0.029  -0.011  -0.025  -0.070  -0.048   0.005
  0.177  -0.333  -0.025   1.958  -0.250  -0.226   0.357   0.073  -2.609   0.264   0.190  -0.012  -0.003   0.014  -0.116  -0.001
 -0.162  -0.007  -0.024  -0.250   2.510   0.166   0.021  -0.016   0.256  -3.599   0.087  -0.001   0.026  -0.020   0.024   0.000
 -3.140   0.373  -0.315  -0.226   0.166   5.148  -0.515   0.392   0.181  -0.233  -0.066   0.006  -0.052  -0.028  -0.012  -0.012
  0.389  -2.730   0.309   0.357   0.021  -0.515   4.548  -0.331  -0.398  -0.063   0.004  -0.007   0.063  -0.012  -0.029   0.006
 -0.340   0.317  -3.262   0.073  -0.016   0.392  -0.331   4.972  -0.130   0.089  -0.162   0.012   0.027   0.076   0.057  -0.007
 -0.232   0.355   0.071  -2.609   0.256   0.181  -0.398  -0.130   4.301  -0.251  -0.312   0.009  -0.017   0.021   0.178  -0.003
  0.171   0.015  -0.016   0.264  -3.599  -0.233  -0.063   0.089  -0.251   5.391  -0.140   0.004  -0.097   0.046  -0.033   0.006
 -0.056  -0.157   0.029   0.190   0.087  -0.066   0.004  -0.162  -0.312  -0.140   1.907  -0.090  -0.027   0.027   0.021   0.006
 -0.016   0.008  -0.011  -0.012  -0.001   0.006  -0.007   0.012   0.009   0.004  -0.090   0.006   0.001  -0.002   0.002   0.000
  0.024  -0.076  -0.025  -0.003   0.026  -0.052   0.063   0.027  -0.017  -0.097  -0.027   0.001   0.247   0.007   0.004  -0.027
  0.021  -0.015  -0.070   0.014  -0.020  -0.028  -0.012   0.076   0.021   0.046   0.027  -0.002   0.007   0.245   0.014  -0.002
 -0.046  -0.025  -0.048  -0.116   0.024  -0.012  -0.029   0.057   0.178  -0.033   0.021   0.002   0.004   0.014   0.245  -0.000
  0.002   0.005   0.005  -0.001   0.000  -0.012   0.006  -0.007  -0.003   0.006   0.006   0.000  -0.027  -0.002  -0.000   0.003
 -0.004   0.000   0.007   0.004   0.002  -0.003   0.006  -0.009  -0.014  -0.005   0.002   0.000  -0.001  -0.028  -0.002   0.000
  0.005   0.003   0.001   0.012   0.004   0.009  -0.003   0.003  -0.009  -0.009  -0.008  -0.000   0.000  -0.001  -0.028  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.380E+02 0.178E+02 0.182E+02   -.361E+02 -.186E+02 -.190E+02   -.565E+00 0.124E+01 0.168E+01   -.210E-01 -.811E-02 0.284E-02
   0.209E+02 0.322E+02 -.377E+02   -.207E+02 -.330E+02 0.362E+02   0.434E+00 0.334E+00 0.872E+00   -.208E-01 -.126E-01 -.315E-02
   -.366E+02 0.297E+02 -.185E+01   0.351E+02 -.326E+02 0.563E+00   0.247E+01 0.551E+00 0.133E+01   0.240E-01 0.245E-01 -.958E-03
   -.843E+02 -.436E+02 -.177E+02   0.845E+02 0.482E+02 0.215E+02   -.469E+00 -.149E+01 -.223E+01   0.241E-02 0.307E-01 0.222E-01
   0.303E+02 -.238E+02 -.442E+02   -.319E+02 0.201E+02 0.451E+02   0.232E+00 0.303E+01 -.573E-01   -.132E-01 0.727E-01 -.663E-01
   0.285E+02 -.748E+02 0.471E+02   -.301E+02 0.750E+02 -.480E+02   0.156E+01 0.126E+01 -.470E+00   0.447E-01 0.108E+00 0.508E-01
   0.131E+02 0.777E+02 0.404E+02   -.109E+02 -.773E+02 -.394E+02   -.170E+01 -.160E+01 -.551E+00   -.187E-01 -.930E-01 0.646E-01
   -.165E+01 0.177E+02 -.392E+02   -.970E+00 -.149E+02 0.415E+02   0.170E+01 -.197E+01 -.150E+01   0.506E-01 -.110E+00 -.506E-01
   -.147E+02 -.895E+01 -.159E+02   0.156E+02 0.872E+01 0.140E+02   -.489E+00 0.281E+00 0.147E+01   -.416E-03 0.390E-01 -.125E-01
   0.463E+02 0.258E+02 0.169E+02   -.458E+02 -.268E+02 -.174E+02   -.825E-01 -.870E+00 0.185E+00   -.263E-01 -.188E-01 -.122E-02
   -.612E+02 -.262E+02 0.272E+02   0.625E+02 0.262E+02 -.275E+02   0.548E+00 -.370E+00 -.146E+01   0.108E-01 0.351E-02 -.484E-02
   0.573E+02 -.290E+01 0.248E+02   -.576E+02 0.219E+01 -.244E+02   0.280E-01 -.836E+00 -.133E+01   -.171E-01 0.101E-01 -.125E-01
   -.495E+02 -.317E+01 0.862E+00   0.501E+02 0.368E+01 -.992E+00   -.129E+01 0.151E+00 0.289E+00   0.166E-01 0.707E-02 0.869E-03
   -.376E+02 0.351E+02 -.710E+00   0.357E+02 -.351E+02 0.869E-01   0.115E+01 0.607E+00 -.245E+00   0.118E-01 -.466E-01 0.223E-01
   -.847E+00 -.288E+02 -.347E+02   0.190E+01 0.302E+02 0.357E+02   -.308E+01 0.353E+00 0.206E+00   0.148E-01 -.375E-01 -.273E-01
   0.507E+02 -.245E+02 0.183E+02   -.514E+02 0.241E+02 -.178E+02   0.929E+00 -.730E-02 0.163E-01   -.130E-01 0.429E-01 0.114E-01
 -----------------------------------------------------------------------------------------------
   -.143E+01 -.676E+00 0.180E+01   0.213E-13 -.711E-14 -.355E-13   0.138E+01 0.664E+00 -.178E+01   0.453E-01 0.125E-01 -.433E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.31598      1.67606      5.47321         1.327286      0.470050      0.871413
      5.96504      4.32023      6.19334         0.584330     -0.450258     -0.606133
      1.65358      4.60866      1.61915         0.976733     -2.279152      0.035295
      2.67372      0.08579      2.38084        -0.290942      3.157168      1.574732
      0.47986      0.10123      0.26519        -1.337193     -0.609715      0.716317
      0.31006      6.37099      3.60194        -0.016186      1.537819     -1.380603
      0.06407      3.34795      3.73497         0.451974     -1.257230      0.509643
      3.60648      3.12958      6.36897        -0.874742      0.636361      0.695224
      3.67581      6.39953      0.25079         0.352252      0.086758     -0.405470
      5.13252      1.88879      2.23329         0.398569     -1.878084     -0.373607
      2.11970      1.15681      4.93646         1.860111     -0.363000     -1.724278
      5.09226      4.87436      2.09549        -0.220244     -1.538225     -0.969933
      1.96471      4.60465      5.03102        -0.653675      0.666575      0.158764
      3.04058      3.07312      3.10513        -0.759985      0.554004     -0.845849
      1.29226      2.23004      0.91347        -2.010151      1.699593      1.257973
      4.33047      5.57604      4.40740         0.208909     -0.432343      0.494377
 -----------------------------------------------------------------------------------
    total drift:                               -0.002956      0.000321      0.007865


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.78662967 eV

  energy  without entropy=     -175.80006651  energy(sigma->0) =     -175.79110861
 
 d Force = 0.1884711E-01[ 0.499E-02, 0.327E-01]  d Energy = 0.1647062E-01 0.238E-02
 d Force = 0.1679465E+01[ 0.152E+01, 0.184E+01]  d Ewald  = 0.1679184E+01 0.281E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9960

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.786630  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.459936 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time    3.92: real time    3.94


----------------------------------------- Iteration   16(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.25: real time    1.25
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.29

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1289905E-01  (-0.1478629E-02)
 number of electron     112.0000050 magnetization 
 augmentation part       25.2596970 magnetization 

 Broyden mixing:
  rms(total) = 0.28637E-01    rms(broyden)= 0.28186E-01
  rms(prec ) = 0.61078E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6563.00912655
  -Hartree energ DENC   =      -918.41642093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79114414
  PAW double counting   =     15466.02938384   -14613.47903751
  entropy T*S    EENTRO =         0.01323906
  eigenvalues    EBANDS =      -256.47758276
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.79955852 eV

  energy without entropy =     -175.81279758  energy(sigma->0) =     -175.80397154


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4861593E-03  (-0.2340752E-03)
 number of electron     112.0000050 magnetization 
 augmentation part       25.2658170 magnetization 

 Broyden mixing:
  rms(total) = 0.37691E-01    rms(broyden)= 0.37670E-01
  rms(prec ) = 0.77712E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3886
  0.3886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6563.00912655
  -Hartree energ DENC   =      -918.34520828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79479184
  PAW double counting   =     15465.77629173   -14613.22427516
  entropy T*S    EENTRO =         0.01349891
  eigenvalues    EBANDS =      -256.54756396
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.80004468 eV

  energy without entropy =     -175.81354359  energy(sigma->0) =     -175.80454432


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   947
 total energy-change (2. order) : 0.2314932E-02  (-0.7269626E-05)
 number of electron     112.0000050 magnetization 
 augmentation part       25.2612238 magnetization 

 Broyden mixing:
  rms(total) = 0.85626E-02    rms(broyden)= 0.85318E-02
  rms(prec ) = 0.13416E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9616
  1.5124  0.4109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6563.00912655
  -Hartree energ DENC   =      -918.36834729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79607843
  PAW double counting   =     15465.39789019   -14612.84813662
  entropy T*S    EENTRO =         0.01339549
  eigenvalues    EBANDS =      -256.51845700
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.79772975 eV

  energy without entropy =     -175.81112523  energy(sigma->0) =     -175.80219491


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.29: real time    0.29
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.59: real time    0.59

 eigenvalue-minimisations  :   721
 total energy-change (2. order) : 0.4623453E-04  (-0.1018533E-05)
 number of electron     112.0000050 magnetization 
 augmentation part       25.2612238 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6563.00912655
  -Hartree energ DENC   =      -918.37492108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79596107
  PAW double counting   =     15465.41606090   -14612.86458307
  entropy T*S    EENTRO =         0.01339085
  eigenvalues    EBANDS =      -256.51367396
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.79768351 eV

  energy without entropy =     -175.81107437  energy(sigma->0) =     -175.80214713


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4498       2 -36.3817       3 -36.8249       4 -36.4730       5 -33.7234
       6 -33.7600       7 -33.6888       8 -33.8925       9 -34.4780      10 -35.1941
      11 -34.6655      12 -34.5440      13 -39.0650      14 -38.8969      15 -38.7508
      16 -38.5470
 
 
 
 E-fermi :   6.8382     XC(G=0): -12.6491     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3965      2.00000
      2     -24.3424      2.00000
      3     -24.3205      2.00000
      4     -24.2952      2.00000
      5     -24.2687      2.00000
      6     -24.2196      2.00000
      7     -24.1582      2.00000
      8     -24.1383      2.00000
      9     -24.0967      2.00000
     10     -24.0255      2.00000
     11     -24.0033      2.00000
     12     -23.9255      2.00000
     13      -1.3629      2.00000
     14       1.2382      2.00000
     15       1.4124      2.00000
     16       1.5403      2.00000
     17       1.7512      2.00000
     18       1.7859      2.00000
     19       1.8645      2.00000
     20       2.0100      2.00000
     21       2.2060      2.00000
     22       2.3198      2.00000
     23       2.4516      2.00000
     24       2.6290      2.00000
     25       2.7059      2.00000
     26       2.7544      2.00000
     27       2.9303      2.00000
     28       3.1503      2.00000
     29       3.2678      2.00000
     30       3.2993      2.00000
     31       3.4618      2.00000
     32       3.5824      2.00000
     33       3.6432      2.00000
     34       3.7070      2.00000
     35       3.8922      2.00000
     36       3.9589      2.00000
     37       4.0490      2.00000
     38       4.1719      2.00000
     39       4.1975      2.00000
     40       4.3224      2.00000
     41       4.4008      2.00000
     42       4.5756      2.00000
     43       4.5958      2.00000
     44       4.7516      2.00000
     45       4.7742      2.00000
     46       5.0013      2.00000
     47       5.1161      2.00000
     48       5.2036      2.00000
     49       5.3971      2.00000
     50       5.4162      2.00000
     51       5.5967      2.00000
     52       5.7344      2.00000
     53       5.8743      2.00000
     54       5.9927      2.00000
     55       6.1022      2.00000
     56       6.4621      2.00000
     57       6.9125      0.06818
     58       6.9543     -0.06723
     59       7.1163     -0.00096
     60       7.3038     -0.00000
     61       7.3648     -0.00000
     62       7.5675     -0.00000
     63       7.6468     -0.00000
     64       7.7303     -0.00000
     65       7.7707     -0.00000
     66       7.9268     -0.00000
     67       8.0883     -0.00000
     68       8.2284     -0.00000
     69       8.3555     -0.00000
     70       8.4154     -0.00000
     71       8.5453     -0.00000
     72       8.7204     -0.00000
     73       8.8102     -0.00000
     74       9.1086     -0.00000
     75       9.2379     -0.00000
     76       9.3346     -0.00000
     77       9.3606     -0.00000
     78       9.4622     -0.00000
     79       9.5544     -0.00000
     80       9.6448     -0.00000
     81       9.7271      0.00000
     82       9.8402      0.00000
     83       9.9304      0.00000
     84      10.0615      0.00000
     85      10.1637      0.00000
     86      10.2521      0.00000
     87      10.4017      0.00000
     88      10.4831      0.00000
     89      10.6721      0.00000
     90      10.7947      0.00000
     91      10.9167      0.00000
     92      11.0413      0.00000
     93      11.0898      0.00000
     94      11.2560      0.00000
     95      11.3098      0.00000
     96      11.3749      0.00000
     97      11.4878      0.00000
     98      11.6456      0.00000
     99      11.9874      0.00000
    100      12.1376      0.00000
    101      12.2483      0.00000
    102      12.5091      0.00000
    103      12.5678      0.00000
    104      12.9764      0.00000
    105      13.1404      0.00000
    106      15.0347      0.00000
    107      15.2260      0.00000
    108      15.6827      0.00000
    109      16.0512      0.00000
    110      16.0613      0.00000
    111      16.7593      0.00000
    112      16.8903      0.00000
    113      17.2363      0.00000
    114      17.5053      0.00000
    115      17.7109      0.00000
    116      17.8533      0.00000
    117      18.1700      0.00000
    118      18.3255      0.00000
    119      18.6021      0.00000
    120      19.0138      0.00000
    121      19.2006      0.00000
    122      19.4685      0.00000
    123      19.5246      0.00000
    124      19.8224      0.00000
    125      19.8634      0.00000
    126      20.2310      0.00000
    127      20.3484      0.00000
    128      20.4699      0.00000
    129      20.5158      0.00000
    130      20.6061      0.00000
    131      20.7919      0.00000
    132      20.8690      0.00000
    133      21.1093      0.00000
    134      21.3162      0.00000
    135      21.5771      0.00000
    136      21.8064      0.00000
    137      22.1071      0.00000
    138      22.2326      0.00000
    139      22.3810      0.00000
    140      22.6148      0.00000
    141      22.6679      0.00000
    142      22.9452      0.00000
    143      23.1805      0.00000
    144      23.2901      0.00000
    145      23.4586      0.00000
    146      23.7520      0.00000
    147      23.9488      0.00000
    148      24.0993      0.00000
    149      24.2264      0.00000
    150      24.4101      0.00000
    151      24.4640      0.00000
    152      24.5989      0.00000
    153      25.0262      0.00000
    154      25.2738      0.00000
    155      25.6004      0.00000
    156      25.6508      0.00000
    157      25.8045      0.00000
    158      26.0053      0.00000
    159      26.2077      0.00000
    160      26.3205      0.00000
    161      26.5252      0.00000
    162      26.6769      0.00000
    163      26.9049      0.00000
    164      27.1585      0.00000
    165      27.3811      0.00000
    166      27.4629      0.00000
    167      27.7230      0.00000
    168      28.0388      0.00000
    169      28.1419      0.00000
    170      28.3253      0.00000
    171      28.5553      0.00000
    172      28.7248      0.00000
    173      28.9467      0.00000
    174      29.2145      0.00000
    175      29.3958      0.00000
    176      29.5931      0.00000
    177      29.7078      0.00000
    178      29.9323      0.00000
    179      30.0917      0.00000
    180      30.3439      0.00000
    181      30.4551      0.00000
    182      30.5156      0.00000
    183      30.7762      0.00000
    184      31.0214      0.00000
    185      31.1763      0.00000
    186      31.4975      0.00000
    187      31.6759      0.00000
    188      31.8737      0.00000
    189      32.0518      0.00000
    190      32.1266      0.00000
    191      32.2578      0.00000
    192      32.6948      0.00000
    193      32.7302      0.00000
    194      32.7604      0.00000
    195      33.0635      0.00000
    196      33.1852      0.00000
    197      33.3342      0.00000
    198      33.4338      0.00000
    199      33.5599      0.00000
    200      33.5865      0.00000
    201      33.8767      0.00000
    202      33.9215      0.00000
    203      33.9518      0.00000
    204      34.1204      0.00000
    205      34.2260      0.00000
    206      34.5187      0.00000
    207      34.5283      0.00000
    208      34.5597      0.00000
    209      34.5999      0.00000
    210      34.6679      0.00000
    211      34.9431      0.00000
    212      35.2247      0.00000
    213      35.2822      0.00000
    214      35.4401      0.00000
    215      35.6130      0.00000
    216      35.7680      0.00000
    217      35.9520      0.00000
    218      35.9976      0.00000
    219      36.1032      0.00000
    220      36.3595      0.00000
    221      36.5173      0.00000
    222      36.8583      0.00000
    223      36.9196      0.00000
    224      37.2123      0.00000
    225      37.3356      0.00000
    226      37.3785      0.00000
    227      37.4833      0.00000
    228      37.6650      0.00000
    229      37.7696      0.00000
    230      37.8645      0.00000
    231      37.9990      0.00000
    232      38.1222      0.00000
    233      38.4158      0.00000
    234      38.5003      0.00000
    235      38.5933      0.00000
    236      38.7513      0.00000
    237      38.8372      0.00000
    238      38.9380      0.00000
    239      39.0453      0.00000
    240      39.2277      0.00000
    241      39.3798      0.00000
    242      39.4748      0.00000
    243      39.5968      0.00000
    244      39.8174      0.00000
    245      39.9501      0.00000
    246      39.9708      0.00000
    247      40.2878      0.00000
    248      40.3636      0.00000
    249      40.4309      0.00000
    250      40.6256      0.00000
    251      40.9064      0.00000
    252      41.0051      0.00000
    253      41.0818      0.00000
    254      41.1842      0.00000
    255      41.3051      0.00000
    256      41.3884      0.00000
    257      41.4163      0.00000
    258      41.5038      0.00000
    259      41.5919      0.00000
    260      41.6232      0.00000
    261      41.6837      0.00000
    262      41.7062      0.00000
    263      41.7208      0.00000
    264      41.7438      0.00000
    265      41.7786      0.00000
    266      41.7932      0.00000
    267      41.8138      0.00000
    268      41.8448      0.00000
    269      41.8999      0.00000
    270      41.9186      0.00000
    271      41.9299      0.00000
    272      41.9754      0.00000
    273      42.0367      0.00000
    274      42.0570      0.00000
    275      42.0903      0.00000
    276      42.1133      0.00000
    277      42.1542      0.00000
    278      42.2184      0.00000
    279      42.2436      0.00000
    280      42.2610      0.00000
    281      42.2933      0.00000
    282      42.3431      0.00000
    283      42.3820      0.00000
    284      42.4025      0.00000
    285      42.4198      0.00000
    286      42.4347      0.00000
    287      42.5063      0.00000
    288      42.5890      0.00000
    289      42.6531      0.00000
    290      42.9286      0.00000
    291      42.9670      0.00000
    292      43.1056      0.00000
    293      43.2265      0.00000
    294      43.3573      0.00000
    295      43.4339      0.00000
    296      43.6111      0.00000
    297      43.7165      0.00000
    298      43.9106      0.00000
    299      44.0391      0.00000
    300      44.1142      0.00000
    301      44.3681      0.00000
    302      44.5319      0.00000
    303      44.7031      0.00000
    304      44.8378      0.00000
    305      44.9315      0.00000
    306      45.0134      0.00000
    307      45.1838      0.00000
    308      45.3128      0.00000
    309      45.5204      0.00000
    310      45.8097      0.00000
    311      46.0409      0.00000
    312      46.2274      0.00000
    313      46.3379      0.00000
    314      46.4154      0.00000
    315      46.4896      0.00000
    316      46.7326      0.00000
    317      46.7836      0.00000
    318      46.8696      0.00000
    319      46.9582      0.00000
    320      47.0040      0.00000
    321      47.1803      0.00000
    322      47.2035      0.00000
    323      47.4330      0.00000
    324      47.5090      0.00000
    325      47.5432      0.00000
    326      47.6293      0.00000
    327      47.6543      0.00000
    328      47.7160      0.00000
    329      47.7667      0.00000
    330      47.8227      0.00000
    331      47.8525      0.00000
    332      47.9046      0.00000
    333      47.9556      0.00000
    334      48.0792      0.00000
    335      48.1838      0.00000
    336      48.3658      0.00000
    337      48.3994      0.00000
    338      48.4931      0.00000
    339      48.6884      0.00000
    340      48.7252      0.00000
    341      48.8858      0.00000
    342      48.9994      0.00000
    343      49.2341      0.00000
    344      49.4221      0.00000
    345      49.5606      0.00000
    346      49.7181      0.00000
    347      49.8475      0.00000
    348      50.1134      0.00000
    349      50.2870      0.00000
    350      50.4300      0.00000
    351      50.4961      0.00000
    352      50.5440      0.00000
    353      50.7536      0.00000
    354      50.8161      0.00000
    355      51.0320      0.00000
    356      51.3597      0.00000
    357      51.3932      0.00000
    358      51.4641      0.00000
    359      51.7305      0.00000
    360      51.8994      0.00000
    361      51.9829      0.00000
    362      52.1494      0.00000
    363      52.2329      0.00000
    364      52.4780      0.00000
    365      52.5236      0.00000
    366      52.8384      0.00000
    367      52.8682      0.00000
    368      52.9681      0.00000
    369      53.2026      0.00000
    370      53.3238      0.00000
    371      53.3796      0.00000
    372      53.5084      0.00000
    373      53.6168      0.00000
    374      53.7606      0.00000
    375      53.8820      0.00000
    376      54.0024      0.00000
    377      54.1174      0.00000
    378      54.2802      0.00000
    379      54.4796      0.00000
    380      54.5072      0.00000
    381      54.6659      0.00000
    382      54.9475      0.00000
    383      54.9890      0.00000
    384      55.1115      0.00000
    385      55.4191      0.00000
    386      55.5130      0.00000
    387      55.5723      0.00000
    388      55.7973      0.00000
    389      55.8955      0.00000
    390      55.9685      0.00000
    391      56.2704      0.00000
    392      56.3054      0.00000
    393      56.4362      0.00000
    394      56.4913      0.00000
    395      56.6898      0.00000
    396      56.8385      0.00000
    397      56.9297      0.00000
    398      57.0288      0.00000
    399      57.1539      0.00000
    400      57.3329      0.00000
    401      57.4195      0.00000
    402      57.5713      0.00000
    403      57.6895      0.00000
    404      57.7734      0.00000
    405      57.9502      0.00000
    406      57.9876      0.00000
    407      58.1114      0.00000
    408      58.4605      0.00000
    409      58.5856      0.00000
    410      58.6695      0.00000
    411      58.8032      0.00000
    412      58.8834      0.00000
    413      58.9517      0.00000
    414      59.0834      0.00000
    415      59.2067      0.00000
    416      59.3098      0.00000
    417      59.4185      0.00000
    418      59.7505      0.00000
    419      59.7995      0.00000
    420      59.9078      0.00000
    421      59.9543      0.00000
    422      60.1378      0.00000
    423      60.3049      0.00000
    424      60.5351      0.00000
    425      60.7785      0.00000
    426      60.9176      0.00000
    427      61.0164      0.00000
    428      61.1302      0.00000
    429      61.1785      0.00000
    430      61.4663      0.00000
    431      61.5386      0.00000
    432      61.7954      0.00000
    433      61.8790      0.00000
    434      62.0238      0.00000
    435      62.0660      0.00000
    436      62.1505      0.00000
    437      62.3355      0.00000
    438      62.4166      0.00000
    439      62.4855      0.00000
    440      62.6339      0.00000
    441      62.7510      0.00000
    442      62.8806      0.00000
    443      62.9976      0.00000
    444      63.2431      0.00000
    445      63.3483      0.00000
    446      63.5094      0.00000
    447      63.5505      0.00000
    448      63.7914      0.00000
    449      63.8467      0.00000
    450      63.9767      0.00000
    451      64.1392      0.00000
    452      64.2469      0.00000
    453      64.3190      0.00000
    454      64.4072      0.00000
    455      64.6037      0.00000
    456      64.6884      0.00000
    457      64.8965      0.00000
    458      65.0625      0.00000
    459      65.0972      0.00000
    460      65.2371      0.00000
    461      65.2912      0.00000
    462      65.3630      0.00000
    463      65.5464      0.00000
    464      65.5864      0.00000
    465      65.8093      0.00000
    466      66.0172      0.00000
    467      66.1339      0.00000
    468      66.3840      0.00000
    469      66.4715      0.00000
    470      66.6362      0.00000
    471      66.7907      0.00000
    472      66.9799      0.00000
    473      67.0346      0.00000
    474      67.2553      0.00000
    475      67.3593      0.00000
    476      67.7793      0.00000
    477      67.8492      0.00000
    478      68.1597      0.00000
    479      68.3104      0.00000
    480      68.4576      0.00000
    481      68.5957      0.00000
    482      68.9599      0.00000
    483      69.0987      0.00000
    484      69.1859      0.00000
    485      69.4939      0.00000
    486      69.5536      0.00000
    487      69.7291      0.00000
    488      69.7707      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.207   0.002  -0.002  -0.008  -0.002  -7.433   0.002  -0.002
  0.002  -7.221   0.010   0.002  -0.005   0.002  -7.447   0.010
 -0.002   0.010  -7.245   0.000   0.006  -0.002   0.010  -7.471
 -0.008   0.002   0.000  -7.225   0.007  -0.008   0.002   0.000
 -0.002  -0.005   0.006   0.007  -7.237  -0.002  -0.005   0.006
 -7.433   0.002  -0.002  -0.008  -0.002  -7.649   0.002  -0.002
  0.002  -7.447   0.010   0.002  -0.005   0.002  -7.662   0.010
 -0.002   0.010  -7.471   0.000   0.006  -0.002   0.010  -7.687
 -0.008   0.002   0.000  -7.451   0.007  -0.008   0.002   0.000
 -0.002  -0.005   0.006   0.007  -7.463  -0.002  -0.005   0.006
 -0.000   0.002   0.006  -0.002   0.004  -0.001   0.002   0.006
  0.000   0.006   0.012  -0.003   0.007  -0.000   0.006   0.012
 -0.030   0.024  -0.004  -0.012  -0.001  -0.030   0.025  -0.004
 -0.012   0.006   0.006  -0.023   0.001  -0.012   0.006   0.006
  0.011  -0.012   0.021   0.026  -0.029   0.011  -0.012   0.021
 -0.039   0.033  -0.005  -0.014  -0.001  -0.039   0.033  -0.005
 -0.014   0.007   0.011  -0.030   0.001  -0.015   0.007   0.011
  0.014  -0.014   0.026   0.034  -0.037   0.014  -0.015   0.026
 total augmentation occupancy for first ion, spin component:           1
  2.271  -0.265   0.286   0.123  -0.161  -3.069   0.330  -0.315  -0.183   0.171  -0.058  -0.015   0.017   0.019  -0.036   0.003
 -0.265   1.937  -0.214  -0.317   0.007   0.315  -2.718   0.322   0.337  -0.006  -0.153   0.006  -0.074  -0.007  -0.025   0.005
  0.286  -0.214   2.263  -0.038  -0.019  -0.291   0.313  -3.249   0.079  -0.020   0.023  -0.011  -0.029  -0.071  -0.041   0.005
  0.123  -0.317  -0.038   1.928  -0.229  -0.179   0.338   0.081  -2.584   0.244   0.183  -0.010  -0.005   0.005  -0.114  -0.001
 -0.161   0.007  -0.019  -0.229   2.495   0.166  -0.001  -0.021   0.237  -3.580   0.086  -0.001   0.017  -0.018   0.016  -0.000
 -3.069   0.315  -0.291  -0.179   0.166   5.070  -0.455   0.367   0.133  -0.230  -0.065   0.007  -0.047  -0.027  -0.022  -0.010
  0.330  -2.718   0.313   0.338  -0.001  -0.455   4.535  -0.338  -0.378  -0.032  -0.006  -0.006   0.062  -0.023  -0.028   0.005
 -0.315   0.322  -3.249   0.081  -0.021   0.367  -0.338   4.956  -0.130   0.092  -0.157   0.013   0.032   0.077   0.050  -0.006
 -0.183   0.337   0.079  -2.584   0.237   0.133  -0.378  -0.130   4.275  -0.230  -0.304   0.007  -0.017   0.029   0.178  -0.003
  0.171  -0.006  -0.020   0.244  -3.580  -0.230  -0.032   0.092  -0.230   5.365  -0.137   0.005  -0.086   0.046  -0.023   0.007
 -0.058  -0.153   0.023   0.183   0.086  -0.065  -0.006  -0.157  -0.304  -0.137   1.911  -0.090  -0.030   0.028   0.022   0.005
 -0.015   0.006  -0.011  -0.010  -0.001   0.007  -0.006   0.013   0.007   0.005  -0.090   0.006   0.001  -0.002   0.001   0.000
  0.017  -0.074  -0.029  -0.005   0.017  -0.047   0.062   0.032  -0.017  -0.086  -0.030   0.001   0.248   0.006   0.003  -0.028
  0.019  -0.007  -0.071   0.005  -0.018  -0.027  -0.023   0.077   0.029   0.046   0.028  -0.002   0.006   0.245   0.014  -0.001
 -0.036  -0.025  -0.041  -0.114   0.016  -0.022  -0.028   0.050   0.178  -0.023   0.022   0.001   0.003   0.014   0.245  -0.000
  0.003   0.005   0.005  -0.001  -0.000  -0.010   0.005  -0.006  -0.003   0.007   0.005   0.000  -0.028  -0.001  -0.000   0.003
 -0.003  -0.000   0.008   0.004   0.002  -0.003   0.006  -0.010  -0.013  -0.004   0.002   0.000  -0.001  -0.028  -0.002   0.000
  0.004   0.003   0.000   0.012   0.005   0.008  -0.003   0.003  -0.010  -0.009  -0.007  -0.000   0.000  -0.002  -0.028  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.401E+02 0.143E+02 0.178E+02   -.385E+02 -.148E+02 -.185E+02   -.503E+00 0.130E+01 0.165E+01   0.287E-01 -.677E-02 -.637E-02
   0.212E+02 0.342E+02 -.359E+02   -.210E+02 -.352E+02 0.343E+02   0.367E+00 0.375E+00 0.866E+00   0.342E-01 0.225E-01 0.114E-01
   -.383E+02 0.314E+02 -.931E+00   0.369E+02 -.343E+02 -.354E+00   0.253E+01 0.584E+00 0.140E+01   -.279E-01 -.383E-01 0.109E-01
   -.839E+02 -.441E+02 -.156E+02   0.842E+02 0.488E+02 0.193E+02   -.680E+00 -.143E+01 -.231E+01   -.532E-02 -.506E-01 -.360E-01
   0.265E+02 -.246E+02 -.425E+02   -.278E+02 0.214E+02 0.432E+02   0.137E+00 0.282E+01 -.116E+00   0.343E-01 -.691E-01 0.128E+00
   0.269E+02 -.753E+02 0.437E+02   -.282E+02 0.759E+02 -.443E+02   0.145E+01 0.113E+01 -.538E+00   -.785E-01 -.160E+00 -.996E-01
   0.118E+02 0.779E+02 0.381E+02   -.956E+01 -.778E+02 -.367E+02   -.174E+01 -.165E+01 -.671E+00   0.356E-01 0.132E+00 -.137E+00
   -.110E+01 0.178E+02 -.381E+02   -.117E+01 -.157E+02 0.401E+02   0.156E+01 -.176E+01 -.144E+01   -.109E+00 0.149E+00 0.932E-01
   -.128E+02 -.839E+01 -.159E+02   0.136E+02 0.829E+01 0.140E+02   -.487E+00 0.132E+00 0.145E+01   -.263E-02 -.547E-01 0.229E-01
   0.464E+02 0.252E+02 0.169E+02   -.459E+02 -.263E+02 -.175E+02   -.779E-01 -.893E+00 0.244E+00   0.401E-01 0.206E-01 0.311E-02
   -.603E+02 -.259E+02 0.264E+02   0.616E+02 0.259E+02 -.266E+02   0.504E+00 -.348E+00 -.143E+01   -.163E-01 -.905E-02 0.744E-02
   0.587E+02 -.245E+01 0.260E+02   -.590E+02 0.181E+01 -.257E+02   -.404E-01 -.778E+00 -.144E+01   0.215E-01 -.645E-02 0.338E-01
   -.491E+02 -.293E+01 0.166E+00   0.498E+02 0.344E+01 -.272E+00   -.129E+01 0.202E+00 0.378E+00   -.110E-01 -.400E-02 -.103E-01
   -.360E+02 0.349E+02 -.570E+00   0.341E+02 -.350E+02 -.523E-02   0.115E+01 0.556E+00 -.258E+00   -.189E-01 0.745E-01 -.435E-01
   -.203E+01 -.287E+02 -.340E+02   0.316E+01 0.300E+02 0.350E+02   -.303E+01 0.347E+00 0.217E+00   -.167E-01 0.489E-01 0.527E-01
   0.513E+02 -.238E+02 0.164E+02   -.521E+02 0.234E+02 -.158E+02   0.933E+00 -.458E-01 0.667E-01   0.135E-01 -.549E-01 -.332E-01
 -----------------------------------------------------------------------------------------------
   -.690E+00 -.522E+00 0.194E+01   0.284E-13 0.320E-13 -.444E-13   0.769E+00 0.531E+00 -.193E+01   -.788E-01 -.587E-02 -.228E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.33040      1.66474      5.46987         1.144670      0.795154      0.917367
      5.96713      4.32742      6.19931         0.521257     -0.608396     -0.747378
      1.65190      4.61827      1.61848         1.076815     -2.399501      0.128816
      2.67819      0.08042      2.39783        -0.367214      3.220117      1.273595
      0.47491      0.09891      0.26358        -1.139645     -0.523322      0.739689
      0.30643      6.37000      3.58778         0.042853      1.566713     -1.240422
      0.05450      3.34887      3.72957         0.528973     -1.359811      0.572464
      3.60918      3.13205      6.37349        -0.824595      0.554751      0.563150
      3.67883      6.40946      0.25160         0.289212     -0.020956     -0.362978
      5.12748      1.88368      2.22991         0.446563     -1.929973     -0.318769
      2.12021      1.16062      4.93659         1.793893     -0.358117     -1.669573
      5.09371      4.87017      2.09979        -0.309183     -1.425328     -1.153560
      1.96417      4.60030      5.02547        -0.636194      0.704886      0.262102
      3.04269      3.06979      3.10775        -0.842000      0.542392     -0.876427
      1.28804      2.23172      0.91523        -1.926733      1.685196      1.268958
      4.33086      5.57759      4.40519         0.201067     -0.441040      0.646218
 -----------------------------------------------------------------------------------
    total drift:                               -0.000259      0.002768      0.003254


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.79768351 eV

  energy  without entropy=     -175.81107437  energy(sigma->0) =     -175.80214713
 
 d Force = 0.1108171E-01[-0.167E-02, 0.238E-01]  d Energy = 0.1105384E-01 0.279E-04
 d Force = 0.1605760E+01[ 0.144E+01, 0.177E+01]  d Ewald  = 0.1605453E+01 0.308E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9976

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.797684  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.470989 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time    3.99: real time    4.01


----------------------------------------- Iteration   17(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: real time    1.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4842513E-02  (-0.3153403E-03)
 number of electron     112.0000055 magnetization 
 augmentation part       25.2612159 magnetization 

 Broyden mixing:
  rms(total) = 0.16125E-01    rms(broyden)= 0.15952E-01
  rms(prec ) = 0.31359E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6564.54011036
  -Hartree energ DENC   =      -917.00714894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80325237
  PAW double counting   =     15454.06682130   -14601.50548659
  entropy T*S    EENTRO =         0.01341325
  eigenvalues    EBANDS =      -256.35793903
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.80257226 eV

  energy without entropy =     -175.81598551  energy(sigma->0) =     -175.80704334


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4580353E-03  (-0.3847203E-03)
 number of electron     112.0000055 magnetization 
 augmentation part       25.2586285 magnetization 

 Broyden mixing:
  rms(total) = 0.18685E-01    rms(broyden)= 0.18672E-01
  rms(prec ) = 0.39847E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4499
  0.4499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6564.54011036
  -Hartree energ DENC   =      -917.08858264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79917465
  PAW double counting   =     15452.89149768   -14600.33269644
  entropy T*S    EENTRO =         0.01345127
  eigenvalues    EBANDS =      -256.27854563
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.80303030 eV

  energy without entropy =     -175.81648157  energy(sigma->0) =     -175.80751405


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.68

 eigenvalue-minimisations  :   935
 total energy-change (2. order) : 0.6166911E-03  (-0.9044695E-05)
 number of electron     112.0000055 magnetization 
 augmentation part       25.2602999 magnetization 

 Broyden mixing:
  rms(total) = 0.42810E-02    rms(broyden)= 0.42601E-02
  rms(prec ) = 0.60818E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7431
  1.0807  0.4055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6564.54011036
  -Hartree energ DENC   =      -917.05616908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79948573
  PAW double counting   =     15452.59979918   -14600.04085166
  entropy T*S    EENTRO =         0.01340121
  eigenvalues    EBANDS =      -256.31012764
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.80241360 eV

  energy without entropy =     -175.81581481  energy(sigma->0) =     -175.80688067


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.26: real time    0.26
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.56: real time    0.56

 eigenvalue-minimisations  :   653
 total energy-change (2. order) : 0.1121373E-04  (-0.3341853E-06)
 number of electron     112.0000055 magnetization 
 augmentation part       25.2602999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6564.54011036
  -Hartree energ DENC   =      -917.03592131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80018105
  PAW double counting   =     15453.14353394   -14600.58728280
  entropy T*S    EENTRO =         0.01341466
  eigenvalues    EBANDS =      -256.32698593
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.80240239 eV

  energy without entropy =     -175.81581705  energy(sigma->0) =     -175.80687394


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4442       2 -36.3837       3 -36.8256       4 -36.4739       5 -33.7172
       6 -33.7586       7 -33.6880       8 -33.9005       9 -34.4847      10 -35.1785
      11 -34.6566      12 -34.5275      13 -39.0866      14 -38.8912      15 -38.7577
      16 -38.5523
 
 
 
 E-fermi :   6.8431     XC(G=0): -12.6496     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3932      2.00000
      2     -24.3394      2.00000
      3     -24.3188      2.00000
      4     -24.2948      2.00000
      5     -24.2696      2.00000
      6     -24.2246      2.00000
      7     -24.1558      2.00000
      8     -24.1360      2.00000
      9     -24.0982      2.00000
     10     -24.0232      2.00000
     11     -24.0011      2.00000
     12     -23.9280      2.00000
     13      -1.3639      2.00000
     14       1.2355      2.00000
     15       1.4156      2.00000
     16       1.5411      2.00000
     17       1.7537      2.00000
     18       1.7783      2.00000
     19       1.8625      2.00000
     20       2.0080      2.00000
     21       2.2092      2.00000
     22       2.3234      2.00000
     23       2.4551      2.00000
     24       2.6330      2.00000
     25       2.7082      2.00000
     26       2.7603      2.00000
     27       2.9274      2.00000
     28       3.1527      2.00000
     29       3.2683      2.00000
     30       3.3024      2.00000
     31       3.4681      2.00000
     32       3.5741      2.00000
     33       3.6448      2.00000
     34       3.7110      2.00000
     35       3.8930      2.00000
     36       3.9531      2.00000
     37       4.0484      2.00000
     38       4.1631      2.00000
     39       4.1904      2.00000
     40       4.3213      2.00000
     41       4.3944      2.00000
     42       4.5810      2.00000
     43       4.6080      2.00000
     44       4.7499      2.00000
     45       4.7862      2.00000
     46       5.0091      2.00000
     47       5.1224      2.00000
     48       5.2221      2.00000
     49       5.4010      2.00000
     50       5.4198      2.00000
     51       5.6115      2.00000
     52       5.7554      2.00000
     53       5.8730      2.00000
     54       5.9933      2.00000
     55       6.1017      2.00000
     56       6.4542      2.00000
     57       6.9173      0.06806
     58       6.9588     -0.06692
     59       7.1174     -0.00114
     60       7.3073     -0.00000
     61       7.3783     -0.00000
     62       7.5616     -0.00000
     63       7.6388     -0.00000
     64       7.7206     -0.00000
     65       7.7550     -0.00000
     66       7.9232     -0.00000
     67       8.0896     -0.00000
     68       8.2360     -0.00000
     69       8.3457     -0.00000
     70       8.4077     -0.00000
     71       8.5440     -0.00000
     72       8.7249     -0.00000
     73       8.8056     -0.00000
     74       9.1109     -0.00000
     75       9.2358     -0.00000
     76       9.3368     -0.00000
     77       9.3622     -0.00000
     78       9.4611     -0.00000
     79       9.5440     -0.00000
     80       9.6413     -0.00000
     81       9.7357      0.00000
     82       9.8314      0.00000
     83       9.9541      0.00000
     84      10.0438      0.00000
     85      10.1592      0.00000
     86      10.2514      0.00000
     87      10.4032      0.00000
     88      10.4746      0.00000
     89      10.6767      0.00000
     90      10.7849      0.00000
     91      10.9197      0.00000
     92      11.0446      0.00000
     93      11.0970      0.00000
     94      11.2561      0.00000
     95      11.3182      0.00000
     96      11.3773      0.00000
     97      11.4760      0.00000
     98      11.6473      0.00000
     99      11.9912      0.00000
    100      12.1171      0.00000
    101      12.2296      0.00000
    102      12.5015      0.00000
    103      12.5604      0.00000
    104      12.9887      0.00000
    105      13.1320      0.00000
    106      15.0102      0.00000
    107      15.2272      0.00000
    108      15.7018      0.00000
    109      16.0439      0.00000
    110      16.0811      0.00000
    111      16.7589      0.00000
    112      16.9006      0.00000
    113      17.2366      0.00000
    114      17.5045      0.00000
    115      17.7221      0.00000
    116      17.8605      0.00000
    117      18.1593      0.00000
    118      18.3372      0.00000
    119      18.6091      0.00000
    120      19.0162      0.00000
    121      19.2155      0.00000
    122      19.4839      0.00000
    123      19.5305      0.00000
    124      19.8088      0.00000
    125      19.8731      0.00000
    126      20.2386      0.00000
    127      20.3577      0.00000
    128      20.4771      0.00000
    129      20.5301      0.00000
    130      20.5953      0.00000
    131      20.7964      0.00000
    132      20.8557      0.00000
    133      21.1120      0.00000
    134      21.2932      0.00000
    135      21.5803      0.00000
    136      21.8002      0.00000
    137      22.1169      0.00000
    138      22.2316      0.00000
    139      22.3724      0.00000
    140      22.6189      0.00000
    141      22.6719      0.00000
    142      22.9478      0.00000
    143      23.1848      0.00000
    144      23.2871      0.00000
    145      23.4427      0.00000
    146      23.7327      0.00000
    147      23.9352      0.00000
    148      24.0813      0.00000
    149      24.2382      0.00000
    150      24.3977      0.00000
    151      24.4736      0.00000
    152      24.6124      0.00000
    153      25.0144      0.00000
    154      25.2702      0.00000
    155      25.6089      0.00000
    156      25.6259      0.00000
    157      25.8217      0.00000
    158      26.0000      0.00000
    159      26.1979      0.00000
    160      26.3080      0.00000
    161      26.5284      0.00000
    162      26.6679      0.00000
    163      26.9320      0.00000
    164      27.1719      0.00000
    165      27.3873      0.00000
    166      27.4627      0.00000
    167      27.7154      0.00000
    168      28.0457      0.00000
    169      28.1400      0.00000
    170      28.3220      0.00000
    171      28.5376      0.00000
    172      28.7357      0.00000
    173      28.9547      0.00000
    174      29.2061      0.00000
    175      29.4017      0.00000
    176      29.5672      0.00000
    177      29.7045      0.00000
    178      29.9586      0.00000
    179      30.0933      0.00000
    180      30.3504      0.00000
    181      30.4634      0.00000
    182      30.5173      0.00000
    183      30.7830      0.00000
    184      31.0296      0.00000
    185      31.1597      0.00000
    186      31.4954      0.00000
    187      31.6690      0.00000
    188      31.8643      0.00000
    189      32.0690      0.00000
    190      32.1387      0.00000
    191      32.2582      0.00000
    192      32.7109      0.00000
    193      32.7306      0.00000
    194      32.7616      0.00000
    195      33.0689      0.00000
    196      33.1915      0.00000
    197      33.3358      0.00000
    198      33.4425      0.00000
    199      33.5545      0.00000
    200      33.5761      0.00000
    201      33.8714      0.00000
    202      33.9329      0.00000
    203      33.9474      0.00000
    204      34.1093      0.00000
    205      34.2023      0.00000
    206      34.4981      0.00000
    207      34.5287      0.00000
    208      34.5605      0.00000
    209      34.5988      0.00000
    210      34.6659      0.00000
    211      34.9440      0.00000
    212      35.2086      0.00000
    213      35.3005      0.00000
    214      35.4390      0.00000
    215      35.6161      0.00000
    216      35.7616      0.00000
    217      35.9484      0.00000
    218      36.0164      0.00000
    219      36.0809      0.00000
    220      36.3605      0.00000
    221      36.5265      0.00000
    222      36.8553      0.00000
    223      36.9362      0.00000
    224      37.2000      0.00000
    225      37.3564      0.00000
    226      37.3669      0.00000
    227      37.4764      0.00000
    228      37.6702      0.00000
    229      37.7705      0.00000
    230      37.8603      0.00000
    231      37.9737      0.00000
    232      38.1340      0.00000
    233      38.4071      0.00000
    234      38.5128      0.00000
    235      38.5994      0.00000
    236      38.7536      0.00000
    237      38.8387      0.00000
    238      38.9321      0.00000
    239      39.0428      0.00000
    240      39.2174      0.00000
    241      39.3628      0.00000
    242      39.4833      0.00000
    243      39.6020      0.00000
    244      39.8005      0.00000
    245      39.9532      0.00000
    246      39.9642      0.00000
    247      40.2565      0.00000
    248      40.3648      0.00000
    249      40.4476      0.00000
    250      40.6260      0.00000
    251      40.8730      0.00000
    252      40.9918      0.00000
    253      41.0805      0.00000
    254      41.1730      0.00000
    255      41.3019      0.00000
    256      41.3840      0.00000
    257      41.4118      0.00000
    258      41.5010      0.00000
    259      41.5798      0.00000
    260      41.6110      0.00000
    261      41.6796      0.00000
    262      41.7049      0.00000
    263      41.7231      0.00000
    264      41.7487      0.00000
    265      41.7795      0.00000
    266      41.7912      0.00000
    267      41.8178      0.00000
    268      41.8430      0.00000
    269      41.8969      0.00000
    270      41.9200      0.00000
    271      41.9321      0.00000
    272      41.9789      0.00000
    273      42.0332      0.00000
    274      42.0581      0.00000
    275      42.0935      0.00000
    276      42.1149      0.00000
    277      42.1604      0.00000
    278      42.2203      0.00000
    279      42.2512      0.00000
    280      42.2620      0.00000
    281      42.3024      0.00000
    282      42.3485      0.00000
    283      42.3864      0.00000
    284      42.4068      0.00000
    285      42.4274      0.00000
    286      42.4308      0.00000
    287      42.5101      0.00000
    288      42.5852      0.00000
    289      42.6711      0.00000
    290      42.9054      0.00000
    291      42.9573      0.00000
    292      43.1052      0.00000
    293      43.2142      0.00000
    294      43.3561      0.00000
    295      43.4170      0.00000
    296      43.6149      0.00000
    297      43.7152      0.00000
    298      43.9107      0.00000
    299      44.0355      0.00000
    300      44.1170      0.00000
    301      44.3625      0.00000
    302      44.5125      0.00000
    303      44.7167      0.00000
    304      44.8283      0.00000
    305      44.9367      0.00000
    306      45.0127      0.00000
    307      45.2041      0.00000
    308      45.2915      0.00000
    309      45.5333      0.00000
    310      45.8130      0.00000
    311      46.0618      0.00000
    312      46.2254      0.00000
    313      46.3445      0.00000
    314      46.4459      0.00000
    315      46.4815      0.00000
    316      46.7401      0.00000
    317      46.8025      0.00000
    318      46.8674      0.00000
    319      46.9440      0.00000
    320      47.0208      0.00000
    321      47.1859      0.00000
    322      47.2041      0.00000
    323      47.4325      0.00000
    324      47.5072      0.00000
    325      47.5537      0.00000
    326      47.6261      0.00000
    327      47.6548      0.00000
    328      47.7083      0.00000
    329      47.7749      0.00000
    330      47.8312      0.00000
    331      47.8541      0.00000
    332      47.9115      0.00000
    333      47.9524      0.00000
    334      48.0825      0.00000
    335      48.1746      0.00000
    336      48.3695      0.00000
    337      48.3958      0.00000
    338      48.5062      0.00000
    339      48.6698      0.00000
    340      48.7440      0.00000
    341      48.8619      0.00000
    342      49.0061      0.00000
    343      49.2441      0.00000
    344      49.4131      0.00000
    345      49.5579      0.00000
    346      49.6855      0.00000
    347      49.8718      0.00000
    348      50.1200      0.00000
    349      50.2653      0.00000
    350      50.4181      0.00000
    351      50.5170      0.00000
    352      50.5723      0.00000
    353      50.7732      0.00000
    354      50.8196      0.00000
    355      51.0368      0.00000
    356      51.3545      0.00000
    357      51.3832      0.00000
    358      51.4765      0.00000
    359      51.7227      0.00000
    360      51.8754      0.00000
    361      51.9733      0.00000
    362      52.1603      0.00000
    363      52.2722      0.00000
    364      52.4729      0.00000
    365      52.5366      0.00000
    366      52.8329      0.00000
    367      52.8808      0.00000
    368      52.9429      0.00000
    369      53.1948      0.00000
    370      53.3074      0.00000
    371      53.3845      0.00000
    372      53.5013      0.00000
    373      53.6419      0.00000
    374      53.7333      0.00000
    375      53.8896      0.00000
    376      53.9992      0.00000
    377      54.1074      0.00000
    378      54.2476      0.00000
    379      54.4585      0.00000
    380      54.5016      0.00000
    381      54.6564      0.00000
    382      54.9378      0.00000
    383      54.9853      0.00000
    384      55.1307      0.00000
    385      55.4163      0.00000
    386      55.5117      0.00000
    387      55.5820      0.00000
    388      55.8031      0.00000
    389      55.8909      0.00000
    390      55.9648      0.00000
    391      56.2291      0.00000
    392      56.3009      0.00000
    393      56.4372      0.00000
    394      56.4793      0.00000
    395      56.6895      0.00000
    396      56.8444      0.00000
    397      56.9367      0.00000
    398      57.0278      0.00000
    399      57.1551      0.00000
    400      57.3265      0.00000
    401      57.4415      0.00000
    402      57.5809      0.00000
    403      57.6591      0.00000
    404      57.7785      0.00000
    405      57.9291      0.00000
    406      57.9689      0.00000
    407      58.1138      0.00000
    408      58.4813      0.00000
    409      58.5996      0.00000
    410      58.6778      0.00000
    411      58.7967      0.00000
    412      58.8816      0.00000
    413      58.9663      0.00000
    414      59.1014      0.00000
    415      59.2119      0.00000
    416      59.3091      0.00000
    417      59.4205      0.00000
    418      59.7371      0.00000
    419      59.8153      0.00000
    420      59.9153      0.00000
    421      59.9582      0.00000
    422      60.1554      0.00000
    423      60.3093      0.00000
    424      60.5441      0.00000
    425      60.7741      0.00000
    426      60.9273      0.00000
    427      61.0044      0.00000
    428      61.1215      0.00000
    429      61.1849      0.00000
    430      61.4596      0.00000
    431      61.5322      0.00000
    432      61.7941      0.00000
    433      61.8842      0.00000
    434      62.0273      0.00000
    435      62.0693      0.00000
    436      62.1619      0.00000
    437      62.3371      0.00000
    438      62.4196      0.00000
    439      62.4798      0.00000
    440      62.6399      0.00000
    441      62.7172      0.00000
    442      62.8560      0.00000
    443      62.9932      0.00000
    444      63.2508      0.00000
    445      63.3263      0.00000
    446      63.4998      0.00000
    447      63.5442      0.00000
    448      63.7912      0.00000
    449      63.8494      0.00000
    450      63.9920      0.00000
    451      64.1416      0.00000
    452      64.2260      0.00000
    453      64.3231      0.00000
    454      64.4122      0.00000
    455      64.5911      0.00000
    456      64.6822      0.00000
    457      64.8857      0.00000
    458      65.0627      0.00000
    459      65.0720      0.00000
    460      65.2239      0.00000
    461      65.3057      0.00000
    462      65.3680      0.00000
    463      65.5476      0.00000
    464      65.6046      0.00000
    465      65.8098      0.00000
    466      66.0142      0.00000
    467      66.1415      0.00000
    468      66.3877      0.00000
    469      66.4701      0.00000
    470      66.6214      0.00000
    471      66.7988      0.00000
    472      66.9903      0.00000
    473      67.0570      0.00000
    474      67.2685      0.00000
    475      67.3721      0.00000
    476      67.7502      0.00000
    477      67.8788      0.00000
    478      68.1494      0.00000
    479      68.2956      0.00000
    480      68.4955      0.00000
    481      68.5939      0.00000
    482      68.9860      0.00000
    483      69.1006      0.00000
    484      69.2020      0.00000
    485      69.4866      0.00000
    486      69.5420      0.00000
    487      69.7425      0.00000
    488      69.7787      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.205   0.003  -0.001  -0.008  -0.002  -7.431   0.003  -0.001
  0.003  -7.219   0.010   0.001  -0.004   0.003  -7.445   0.010
 -0.001   0.010  -7.244   0.001   0.007  -0.001   0.010  -7.470
 -0.008   0.001   0.001  -7.224   0.008  -0.008   0.001   0.001
 -0.002  -0.004   0.007   0.008  -7.235  -0.002  -0.004   0.006
 -7.431   0.003  -0.001  -0.008  -0.002  -7.647   0.003  -0.001
  0.003  -7.445   0.010   0.001  -0.004   0.003  -7.661   0.010
 -0.001   0.010  -7.470   0.001   0.006  -0.001   0.010  -7.686
 -0.008   0.001   0.001  -7.450   0.007  -0.008   0.001   0.001
 -0.002  -0.004   0.006   0.007  -7.461  -0.002  -0.004   0.006
  0.000   0.003   0.006  -0.003   0.004  -0.000   0.003   0.006
  0.001   0.006   0.014  -0.004   0.007   0.001   0.006   0.014
 -0.026   0.023  -0.001  -0.012   0.003  -0.026   0.023  -0.001
 -0.012   0.001   0.005  -0.019   0.001  -0.012   0.001   0.005
  0.005  -0.012   0.019   0.025  -0.026   0.005  -0.012   0.019
 -0.033   0.031  -0.001  -0.014   0.005  -0.033   0.032  -0.001
 -0.014   0.001   0.010  -0.026   0.001  -0.015   0.001   0.010
  0.006  -0.014   0.023   0.033  -0.033   0.007  -0.015   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.218  -0.206   0.262   0.071  -0.161  -3.006   0.270  -0.292  -0.136   0.172  -0.062  -0.014   0.010   0.018  -0.027   0.004
 -0.206   1.935  -0.215  -0.305   0.022   0.256  -2.713   0.327   0.320  -0.028  -0.148   0.004  -0.073  -0.000  -0.024   0.005
  0.262  -0.215   2.254  -0.049  -0.015  -0.269   0.318  -3.242   0.085  -0.023   0.017  -0.010  -0.034  -0.071  -0.034   0.005
  0.071  -0.305  -0.049   1.907  -0.208  -0.134   0.321   0.086  -2.566   0.223   0.177  -0.008  -0.007  -0.005  -0.113  -0.000
 -0.161   0.022  -0.015  -0.208   2.479   0.167  -0.022  -0.024   0.216  -3.562   0.085  -0.002   0.009  -0.016   0.009  -0.000
 -3.006   0.256  -0.269  -0.134   0.167   5.000  -0.393   0.343   0.087  -0.228  -0.063   0.007  -0.042  -0.026  -0.032  -0.009
  0.270  -2.713   0.318   0.321  -0.022  -0.393   4.531  -0.345  -0.359  -0.001  -0.015  -0.004   0.061  -0.033  -0.026   0.004
 -0.292   0.327  -3.242   0.086  -0.024   0.343  -0.345   4.947  -0.128   0.094  -0.150   0.013   0.036   0.077   0.044  -0.006
 -0.136   0.320   0.085  -2.566   0.216   0.087  -0.359  -0.128   4.259  -0.207  -0.295   0.005  -0.017   0.038   0.178  -0.003
  0.172  -0.028  -0.023   0.223  -3.562  -0.228  -0.001   0.094  -0.207   5.341  -0.134   0.005  -0.075   0.045  -0.013   0.007
 -0.062  -0.148   0.017   0.177   0.085  -0.063  -0.015  -0.150  -0.295  -0.134   1.916  -0.090  -0.033   0.029   0.023   0.005
 -0.014   0.004  -0.010  -0.008  -0.002   0.007  -0.004   0.013   0.005   0.005  -0.090   0.006   0.002  -0.002   0.001  -0.000
  0.010  -0.073  -0.034  -0.007   0.009  -0.042   0.061   0.036  -0.017  -0.075  -0.033   0.002   0.249   0.006   0.002  -0.028
  0.018  -0.000  -0.071  -0.005  -0.016  -0.026  -0.033   0.077   0.038   0.045   0.029  -0.002   0.006   0.245   0.015  -0.001
 -0.027  -0.024  -0.034  -0.113   0.009  -0.032  -0.026   0.044   0.178  -0.013   0.023   0.001   0.002   0.015   0.245  -0.000
  0.004   0.005   0.005  -0.000  -0.000  -0.009   0.004  -0.006  -0.003   0.007   0.005  -0.000  -0.028  -0.001  -0.000   0.003
 -0.003  -0.001   0.008   0.005   0.002  -0.003   0.005  -0.010  -0.013  -0.004   0.002   0.000  -0.001  -0.028  -0.002   0.000
  0.004   0.003  -0.000   0.012   0.005   0.006  -0.003   0.003  -0.010  -0.009  -0.007  -0.000   0.000  -0.002  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.423E+02 0.108E+02 0.174E+02   -.409E+02 -.110E+02 -.181E+02   -.453E+00 0.134E+01 0.161E+01   -.162E-01 0.882E-02 0.131E-01
   0.216E+02 0.362E+02 -.340E+02   -.214E+02 -.373E+02 0.322E+02   0.297E+00 0.415E+00 0.863E+00   -.140E-01 -.611E-02 0.242E-02
   -.401E+02 0.325E+02 -.427E-01   0.386E+02 -.356E+02 -.120E+01   0.257E+01 0.594E+00 0.147E+01   0.151E-01 0.103E-01 -.101E-01
   -.835E+02 -.445E+02 -.136E+02   0.840E+02 0.491E+02 0.170E+02   -.870E+00 -.135E+01 -.239E+01   0.125E-01 0.102E-01 0.791E-03
   0.227E+02 -.256E+02 -.403E+02   -.236E+02 0.226E+02 0.412E+02   0.349E-01 0.258E+01 -.168E+00   -.108E-01 -.265E-02 -.283E-01
   0.251E+02 -.759E+02 0.400E+02   -.264E+02 0.764E+02 -.405E+02   0.133E+01 0.990E+00 -.603E+00   0.254E-01 0.323E-01 0.194E-01
   0.107E+02 0.782E+02 0.353E+02   -.831E+01 -.779E+02 -.340E+02   -.178E+01 -.167E+01 -.800E+00   -.131E-01 -.256E-01 0.426E-01
   -.921E+00 0.184E+02 -.367E+02   -.133E+01 -.164E+02 0.385E+02   0.142E+01 -.155E+01 -.139E+01   0.386E-01 -.220E-01 -.153E-01
   -.108E+02 -.800E+01 -.158E+02   0.115E+02 0.785E+01 0.141E+02   -.488E+00 -.999E-02 0.143E+01   0.103E-02 0.800E-02 -.152E-03
   0.466E+02 0.247E+02 0.169E+02   -.460E+02 -.257E+02 -.175E+02   -.832E-01 -.911E+00 0.301E+00   -.209E-01 -.342E-02 -.792E-02
   -.594E+02 -.256E+02 0.254E+02   0.606E+02 0.256E+02 -.256E+02   0.458E+00 -.305E+00 -.139E+01   0.131E-01 0.325E-02 0.219E-03
   0.602E+02 -.201E+01 0.272E+02   -.604E+02 0.143E+01 -.269E+02   -.110E+00 -.726E+00 -.155E+01   -.141E-01 0.181E-03 -.208E-01
   -.488E+02 -.278E+01 -.520E+00   0.494E+02 0.327E+01 0.403E+00   -.128E+01 0.249E+00 0.455E+00   0.942E-02 -.496E-03 0.100E-01
   -.346E+02 0.348E+02 -.653E+00   0.326E+02 -.347E+02 0.490E-03   0.115E+01 0.509E+00 -.258E+00   0.746E-02 -.173E-01 0.583E-02
   -.328E+01 -.284E+02 -.331E+02   0.440E+01 0.297E+02 0.342E+02   -.299E+01 0.340E+00 0.232E+00   0.966E-02 -.562E-02 -.120E-01
   0.520E+02 -.232E+02 0.145E+02   -.527E+02 0.228E+02 -.138E+02   0.935E+00 -.760E-01 0.107E+00   -.111E-01 0.760E-02 0.147E-01
 -----------------------------------------------------------------------------------------------
   -.187E+00 -.406E+00 0.207E+01   0.000E+00 -.107E-13 0.000E+00   0.154E+00 0.408E+00 -.208E+01   0.320E-01 -.241E-02 0.145E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.34524      1.65377      5.46689         0.968726      1.105302      0.942900
      5.96942      4.33434      6.20497         0.460492     -0.756324     -0.880904
      1.65066      4.62689      1.61787         1.162505     -2.523051      0.213841
      2.68250      0.07635      2.41529        -0.425301      3.259599      0.956774
      0.46951      0.09636      0.26228        -0.918722     -0.437458      0.786522
      0.30282      6.36968      3.57313         0.076820      1.562348     -1.099282
      0.04516      3.34921      3.72442         0.602658     -1.441359      0.608588
      3.61153      3.13475      6.37824        -0.784578      0.492356      0.447141
      3.68190      6.41937      0.25233         0.231182     -0.150348     -0.311667
      5.12254      1.87816      2.22646         0.503166     -1.963854     -0.264648
      2.12109      1.16434      4.93636         1.713974     -0.332160     -1.589853
      5.09509      4.86569      2.10382        -0.395746     -1.310301     -1.306292
      1.96349      4.59610      5.01999        -0.616213      0.741162      0.348155
      3.04461      3.06659      3.11018        -0.914633      0.541479     -0.904262
      1.28343      2.23376      0.91726        -1.857973      1.669401      1.280857
      4.33130      5.57904      4.40313         0.192165     -0.457300      0.774986
 -----------------------------------------------------------------------------------
    total drift:                               -0.001477     -0.000508      0.002858


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.80240239 eV

  energy  without entropy=     -175.81581705  energy(sigma->0) =     -175.80687394
 
 d Force = 0.4741952E-02[-0.764E-02, 0.171E-01]  d Energy = 0.4718878E-02 0.231E-04
 d Force = 0.1531316E+01[ 0.137E+01, 0.169E+01]  d Ewald  = 0.1530984E+01 0.332E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9990

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.802402  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.475708 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time    3.98: real time    4.01


----------------------------------------- Iteration   18(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: real time    1.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.1254817E-02  (-0.4304964E-03)
 number of electron     112.0000058 magnetization 
 augmentation part       25.2594502 magnetization 

 Broyden mixing:
  rms(total) = 0.10054E-01    rms(broyden)= 0.10036E-01
  rms(prec ) = 0.15992E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6565.99849108
  -Hartree energ DENC   =      -915.80027446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79993318
  PAW double counting   =     15442.23369839   -14589.67024973
  entropy T*S    EENTRO =         0.01351176
  eigenvalues    EBANDS =      -256.11055095
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.80115879 eV

  energy without entropy =     -175.81467055  energy(sigma->0) =     -175.80566271


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2400781E-03  (-0.2714128E-03)
 number of electron     112.0000058 magnetization 
 augmentation part       25.2579460 magnetization 

 Broyden mixing:
  rms(total) = 0.93655E-02    rms(broyden)= 0.93615E-02
  rms(prec ) = 0.18713E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5610
  0.5610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6565.99849108
  -Hartree energ DENC   =      -915.76122805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80198123
  PAW double counting   =     15442.71593692   -14590.15551256
  entropy T*S    EENTRO =         0.01354426
  eigenvalues    EBANDS =      -256.14479759
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.80139887 eV

  energy without entropy =     -175.81494312  energy(sigma->0) =     -175.80591362


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.65: real time    0.65

 eigenvalue-minimisations  :   844
 total energy-change (2. order) : 0.1170292E-03  (-0.6714557E-05)
 number of electron     112.0000058 magnetization 
 augmentation part       25.2588150 magnetization 

 Broyden mixing:
  rms(total) = 0.46539E-02    rms(broyden)= 0.46509E-02
  rms(prec ) = 0.59860E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2149
  2.0365  0.3933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6565.99849108
  -Hartree energ DENC   =      -915.78593200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80042517
  PAW double counting   =     15443.08645799   -14590.52527779
  entropy T*S    EENTRO =         0.01352606
  eigenvalues    EBANDS =      -256.12227030
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.80128184 eV

  energy without entropy =     -175.81480789  energy(sigma->0) =     -175.80579052


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.26: real time    0.26
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.56: real time    0.56

 eigenvalue-minimisations  :   642
 total energy-change (2. order) :-0.1645165E-05  (-0.3077310E-06)
 number of electron     112.0000058 magnetization 
 augmentation part       25.2588150 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6565.99849108
  -Hartree energ DENC   =      -915.78960994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80012660
  PAW double counting   =     15444.02691929   -14591.46655305
  entropy T*S    EENTRO =         0.01353319
  eigenvalues    EBANDS =      -256.11808575
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.80128348 eV

  energy without entropy =     -175.81481667  energy(sigma->0) =     -175.80579455


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4463       2 -36.3926       3 -36.8263       4 -36.4809       5 -33.7099
       6 -33.7522       7 -33.6783       8 -33.9138       9 -34.4940      10 -35.1598
      11 -34.6524      12 -34.5081      13 -39.1064      14 -38.8876      15 -38.7592
      16 -38.5537
 
 
 
 E-fermi :   6.8440     XC(G=0): -12.6502     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3881      2.00000
      2     -24.3398      2.00000
      3     -24.3156      2.00000
      4     -24.2968      2.00000
      5     -24.2690      2.00000
      6     -24.2328      2.00000
      7     -24.1497      2.00000
      8     -24.1295      2.00000
      9     -24.0969      2.00000
     10     -24.0176      2.00000
     11     -23.9918      2.00000
     12     -23.9241      2.00000
     13      -1.3649      2.00000
     14       1.2327      2.00000
     15       1.4177      2.00000
     16       1.5413      2.00000
     17       1.7543      2.00000
     18       1.7736      2.00000
     19       1.8606      2.00000
     20       2.0068      2.00000
     21       2.2126      2.00000
     22       2.3269      2.00000
     23       2.4572      2.00000
     24       2.6369      2.00000
     25       2.7096      2.00000
     26       2.7670      2.00000
     27       2.9244      2.00000
     28       3.1542      2.00000
     29       3.2666      2.00000
     30       3.3045      2.00000
     31       3.4750      2.00000
     32       3.5686      2.00000
     33       3.6450      2.00000
     34       3.7142      2.00000
     35       3.8940      2.00000
     36       3.9450      2.00000
     37       4.0464      2.00000
     38       4.1483      2.00000
     39       4.1888      2.00000
     40       4.3193      2.00000
     41       4.3898      2.00000
     42       4.5868      2.00000
     43       4.6199      2.00000
     44       4.7465      2.00000
     45       4.7979      2.00000
     46       5.0155      2.00000
     47       5.1298      2.00000
     48       5.2398      2.00000
     49       5.4040      2.00000
     50       5.4243      2.00000
     51       5.6258      2.00000
     52       5.7746      2.00000
     53       5.8714      2.00000
     54       5.9925      2.00000
     55       6.1021      2.00000
     56       6.4467      2.00000
     57       6.9178      0.07101
     58       6.9651     -0.06994
     59       7.1197     -0.00107
     60       7.3075     -0.00000
     61       7.3932     -0.00000
     62       7.5556     -0.00000
     63       7.6309     -0.00000
     64       7.7071     -0.00000
     65       7.7441     -0.00000
     66       7.9231     -0.00000
     67       8.0910     -0.00000
     68       8.2431     -0.00000
     69       8.3335     -0.00000
     70       8.4006     -0.00000
     71       8.5424     -0.00000
     72       8.7225     -0.00000
     73       8.8065     -0.00000
     74       9.1146     -0.00000
     75       9.2307     -0.00000
     76       9.3376     -0.00000
     77       9.3645     -0.00000
     78       9.4598     -0.00000
     79       9.5354     -0.00000
     80       9.6377     -0.00000
     81       9.7447      0.00000
     82       9.8221      0.00000
     83       9.9788      0.00000
     84      10.0240      0.00000
     85      10.1548      0.00000
     86      10.2498      0.00000
     87      10.4024      0.00000
     88      10.4688      0.00000
     89      10.6808      0.00000
     90      10.7769      0.00000
     91      10.9211      0.00000
     92      11.0479      0.00000
     93      11.1062      0.00000
     94      11.2521      0.00000
     95      11.3262      0.00000
     96      11.3835      0.00000
     97      11.4651      0.00000
     98      11.6516      0.00000
     99      11.9948      0.00000
    100      12.0947      0.00000
    101      12.2105      0.00000
    102      12.4956      0.00000
    103      12.5535      0.00000
    104      12.9996      0.00000
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    488      69.7665      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.204   0.003  -0.001  -0.008  -0.001  -7.430   0.003  -0.001
  0.003  -7.220   0.010   0.000  -0.004   0.003  -7.446   0.010
 -0.001   0.010  -7.245   0.002   0.007  -0.001   0.010  -7.471
 -0.008   0.000   0.002  -7.225   0.008  -0.008   0.000   0.002
 -0.001  -0.004   0.007   0.008  -7.235  -0.001  -0.004   0.006
 -7.430   0.003  -0.001  -0.008  -0.001  -7.646   0.003  -0.001
  0.003  -7.446   0.010   0.000  -0.004   0.003  -7.661   0.010
 -0.001   0.010  -7.471   0.002   0.006  -0.001   0.010  -7.687
 -0.008   0.000   0.002  -7.450   0.008  -0.008   0.000   0.002
 -0.001  -0.004   0.006   0.008  -7.461  -0.001  -0.004   0.006
  0.000   0.003   0.007  -0.003   0.004   0.000   0.003   0.007
  0.002   0.007   0.015  -0.005   0.007   0.001   0.007   0.015
 -0.022   0.022   0.002  -0.012   0.006  -0.022   0.022   0.002
 -0.012  -0.004   0.005  -0.016   0.001  -0.012  -0.004   0.005
 -0.000  -0.012   0.017   0.024  -0.023  -0.000  -0.012   0.017
 -0.028   0.030   0.003  -0.014   0.010  -0.028   0.030   0.003
 -0.014  -0.005   0.009  -0.021   0.001  -0.014  -0.006   0.009
 -0.001  -0.014   0.021   0.031  -0.029  -0.001  -0.014   0.021
 total augmentation occupancy for first ion, spin component:           1
  2.176  -0.150   0.242   0.021  -0.162  -2.956   0.213  -0.272  -0.091   0.174  -0.065  -0.014   0.003   0.017  -0.018   0.004
 -0.150   1.939  -0.216  -0.296   0.039   0.200  -2.714   0.332   0.308  -0.053  -0.144   0.003  -0.072   0.007  -0.023   0.006
  0.242  -0.216   2.247  -0.059  -0.012  -0.250   0.322  -3.238   0.089  -0.025   0.011  -0.010  -0.038  -0.072  -0.028   0.005
  0.021  -0.296  -0.059   1.892  -0.187  -0.091   0.308   0.091  -2.554   0.203   0.172  -0.006  -0.009  -0.014  -0.111  -0.000
 -0.162   0.039  -0.012  -0.187   2.467   0.170  -0.046  -0.027   0.196  -3.547   0.082  -0.002  -0.000  -0.015   0.001  -0.000
 -2.956   0.200  -0.250  -0.091   0.170   4.942  -0.333   0.323   0.043  -0.226  -0.060   0.007  -0.037  -0.025  -0.041  -0.008
  0.213  -2.714   0.322   0.308  -0.046  -0.333   4.534  -0.351  -0.345   0.032  -0.026  -0.003   0.060  -0.043  -0.025   0.004
 -0.272   0.332  -3.238   0.091  -0.027   0.323  -0.351   4.942  -0.125   0.095  -0.143   0.013   0.040   0.078   0.038  -0.005
 -0.091   0.308   0.089  -2.554   0.196   0.043  -0.345  -0.125   4.249  -0.185  -0.286   0.003  -0.018   0.047   0.179  -0.003
  0.174  -0.053  -0.025   0.203  -3.547  -0.226   0.032   0.095  -0.185   5.321  -0.130   0.005  -0.064   0.045  -0.002   0.008
 -0.065  -0.144   0.011   0.172   0.082  -0.060  -0.026  -0.143  -0.286  -0.130   1.920  -0.090  -0.036   0.030   0.024   0.004
 -0.014   0.003  -0.010  -0.006  -0.002   0.007  -0.003   0.013   0.003   0.005  -0.090   0.006   0.002  -0.002   0.001  -0.000
  0.003  -0.072  -0.038  -0.009  -0.000  -0.037   0.060   0.040  -0.018  -0.064  -0.036   0.002   0.250   0.006   0.001  -0.028
  0.017   0.007  -0.072  -0.014  -0.015  -0.025  -0.043   0.078   0.047   0.045   0.030  -0.002   0.006   0.245   0.015  -0.001
 -0.018  -0.023  -0.028  -0.111   0.001  -0.041  -0.025   0.038   0.179  -0.002   0.024   0.001   0.001   0.015   0.245  -0.000
  0.004   0.006   0.005  -0.000  -0.000  -0.008   0.004  -0.005  -0.003   0.008   0.004  -0.000  -0.028  -0.001  -0.000   0.003
 -0.003  -0.001   0.008   0.006   0.001  -0.003   0.004  -0.011  -0.013  -0.004   0.002   0.000  -0.001  -0.028  -0.002   0.000
  0.003   0.003  -0.001   0.012   0.005   0.005  -0.003   0.003  -0.010  -0.009  -0.006  -0.000   0.000  -0.002  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.444E+02 0.738E+01 0.172E+02   -.432E+02 -.734E+01 -.178E+02   -.413E+00 0.138E+01 0.155E+01   0.213E-01 -.129E-01 -.246E-01
   0.220E+02 0.381E+02 -.320E+02   -.218E+02 -.394E+02 0.302E+02   0.224E+00 0.451E+00 0.860E+00   0.107E-01 0.475E-02 -.141E-01
   -.417E+02 0.334E+02 0.731E+00   0.404E+02 -.367E+02 -.198E+01   0.261E+01 0.576E+00 0.154E+01   -.165E-01 0.101E-01 0.181E-01
   -.831E+02 -.447E+02 -.116E+02   0.836E+02 0.492E+02 0.146E+02   -.104E+01 -.126E+01 -.248E+01   -.148E-01 0.138E-01 0.300E-01
   0.188E+02 -.264E+02 -.381E+02   -.194E+02 0.236E+02 0.392E+02   -.841E-01 0.232E+01 -.225E+00   0.298E-04 0.312E-01 -.311E-01
   0.236E+02 -.760E+02 0.364E+02   -.247E+02 0.767E+02 -.367E+02   0.122E+01 0.853E+00 -.655E+00   0.771E-02 0.343E-01 0.256E-01
   0.965E+01 0.780E+02 0.328E+02   -.716E+01 -.778E+02 -.313E+02   -.182E+01 -.169E+01 -.918E+00   -.351E-02 -.281E-01 0.397E-02
   -.602E+00 0.189E+02 -.352E+02   -.144E+01 -.171E+02 0.369E+02   0.131E+01 -.136E+01 -.133E+01   0.675E-02 -.361E-01 -.261E-01
   -.876E+01 -.753E+01 -.158E+02   0.942E+01 0.739E+01 0.141E+02   -.486E+00 -.152E+00 0.141E+01   0.116E-04 0.130E-01 -.101E-01
   0.469E+02 0.240E+02 0.168E+02   -.462E+02 -.251E+02 -.174E+02   -.875E-01 -.921E+00 0.356E+00   0.117E-01 -.692E-02 0.190E-01
   -.584E+02 -.252E+02 0.243E+02   0.597E+02 0.252E+02 -.244E+02   0.418E+00 -.248E+00 -.135E+01   -.161E-01 -.523E-02 -.159E-01
   0.615E+02 -.157E+01 0.282E+02   -.618E+02 0.105E+01 -.280E+02   -.183E+00 -.674E+00 -.163E+01   0.132E-01 0.508E-02 0.196E-01
   -.483E+02 -.272E+01 -.110E+01   0.490E+02 0.319E+01 0.103E+01   -.126E+01 0.295E+00 0.522E+00   -.174E-01 0.115E-01 -.207E-01
   -.333E+02 0.345E+02 -.778E+00   0.312E+02 -.344E+02 0.978E-01   0.114E+01 0.472E+00 -.259E+00   -.269E-02 -.180E-01 0.160E-01
   -.447E+01 -.280E+02 -.322E+02   0.562E+01 0.293E+02 0.332E+02   -.294E+01 0.340E+00 0.247E+00   -.137E-01 -.210E-01 -.292E-03
   0.524E+02 -.225E+02 0.126E+02   -.532E+02 0.221E+02 -.119E+02   0.937E+00 -.101E+00 0.141E+00   0.131E-01 0.179E-01 -.149E-01
 -----------------------------------------------------------------------------------------------
   0.453E+00 -.304E+00 0.226E+01   -.142E-13 0.284E-13 -.249E-13   -.457E+00 0.288E+00 -.224E+01   -.218E-03 0.133E-01 -.255E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36045      1.64325      5.46430         0.782014      1.410503      0.955937
      5.97190      4.34096      6.21026         0.391457     -0.909646     -1.008431
      1.64989      4.63448      1.61734         1.259776     -2.629574      0.301414
      2.68663      0.07360      2.43313        -0.467257      3.281612      0.619734
      0.46372      0.09364      0.26131        -0.699176     -0.366063      0.828181
      0.29925      6.37001      3.55803         0.107975      1.554543     -0.933562
      0.03609      3.34896      3.71954         0.675880     -1.517976      0.647507
      3.61355      3.13765      6.38316        -0.726095      0.427335      0.334221
      3.68501      6.42923      0.25299         0.173984     -0.274892     -0.250215
      5.11772      1.87223      2.22296         0.549107     -1.991002     -0.223125
      2.12234      1.16798      4.93580         1.640656     -0.290777     -1.499725
      5.09638      4.86093      2.10758        -0.498152     -1.194443     -1.458193
      1.96269      4.59206      5.01459        -0.588214      0.774543      0.430459
      3.04633      3.06351      3.11242        -0.984471      0.540113     -0.923176
      1.27844      2.23614      0.91955        -1.802673      1.651732      1.280390
      4.33177      5.58039      4.40123         0.181660     -0.468629      0.900421
 -----------------------------------------------------------------------------------
    total drift:                               -0.003528     -0.002621      0.001839


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.80128348 eV

  energy  without entropy=     -175.81481667  energy(sigma->0) =     -175.80579455
 
 d Force =-0.1179966E-02[-0.136E-01, 0.112E-01]  d Energy =-0.1118909E-02-0.611E-04
 d Force = 0.1458735E+01[ 0.130E+01, 0.162E+01]  d Ewald  = 0.1458381E+01 0.355E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.801283  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.474589 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time    3.93: real time    3.95


----------------------------------------- Iteration   19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.24: real time    1.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.7013214E-02  (-0.3595766E-03)
 number of electron     112.0000055 magnetization 
 augmentation part       25.2573679 magnetization 

 Broyden mixing:
  rms(total) = 0.61796E-02    rms(broyden)= 0.61642E-02
  rms(prec ) = 0.91282E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6567.39037209
  -Hartree energ DENC   =      -914.54523445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80149046
  PAW double counting   =     15437.77170772   -14585.21168712
  entropy T*S    EENTRO =         0.01350503
  eigenvalues    EBANDS =      -255.96182771
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.79426862 eV

  energy without entropy =     -175.80777365  energy(sigma->0) =     -175.79877030


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4381636E-03  (-0.4974421E-03)
 number of electron     112.0000055 magnetization 
 augmentation part       25.2581493 magnetization 

 Broyden mixing:
  rms(total) = 0.44859E-02    rms(broyden)= 0.44822E-02
  rms(prec ) = 0.90447E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7670
  0.7670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6567.39037209
  -Hartree energ DENC   =      -914.58903800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79933323
  PAW double counting   =     15436.49349076   -14583.93084524
  entropy T*S    EENTRO =         0.01350198
  eigenvalues    EBANDS =      -255.92324142
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.79470679 eV

  energy without entropy =     -175.80820876  energy(sigma->0) =     -175.79920744


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.63

 eigenvalue-minimisations  :   834
 total energy-change (2. order) : 0.3373362E-04  (-0.1145348E-04)
 number of electron     112.0000055 magnetization 
 augmentation part       25.2581493 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6567.39037209
  -Hartree energ DENC   =      -914.56700281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80071127
  PAW double counting   =     15435.90252955   -14583.34079007
  entropy T*S    EENTRO =         0.01350421
  eigenvalues    EBANDS =      -255.94296103
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.79467305 eV

  energy without entropy =     -175.80817726  energy(sigma->0) =     -175.79917445


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4446       2 -36.3957       3 -36.8299       4 -36.4855       5 -33.7051
       6 -33.7499       7 -33.6723       8 -33.9235       9 -34.5002      10 -35.1399
      11 -34.6513      12 -34.4912      13 -39.1252      14 -38.8837      15 -38.7599
      16 -38.5558
 
 
 
 E-fermi :   6.8421     XC(G=0): -12.6506     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3852      2.00000
      2     -24.3395      2.00000
      3     -24.3134      2.00000
      4     -24.2992      2.00000
      5     -24.2676      2.00000
      6     -24.2373      2.00000
      7     -24.1472      2.00000
      8     -24.1255      2.00000
      9     -24.0995      2.00000
     10     -24.0145      2.00000
     11     -23.9855      2.00000
     12     -23.9237      2.00000
     13      -1.3659      2.00000
     14       1.2301      2.00000
     15       1.4190      2.00000
     16       1.5411      2.00000
     17       1.7520      2.00000
     18       1.7729      2.00000
     19       1.8589      2.00000
     20       2.0063      2.00000
     21       2.2158      2.00000
     22       2.3297      2.00000
     23       2.4592      2.00000
     24       2.6398      2.00000
     25       2.7112      2.00000
     26       2.7753      2.00000
     27       2.9221      2.00000
     28       3.1554      2.00000
     29       3.2632      2.00000
     30       3.3048      2.00000
     31       3.4837      2.00000
     32       3.5653      2.00000
     33       3.6445      2.00000
     34       3.7177      2.00000
     35       3.8947      2.00000
     36       3.9365      2.00000
     37       4.0427      2.00000
     38       4.1328      2.00000
     39       4.1889      2.00000
     40       4.3176      2.00000
     41       4.3870      2.00000
     42       4.5928      2.00000
     43       4.6314      2.00000
     44       4.7432      2.00000
     45       4.8091      2.00000
     46       5.0212      2.00000
     47       5.1395      2.00000
     48       5.2572      2.00000
     49       5.4079      2.00000
     50       5.4298      2.00000
     51       5.6401      2.00000
     52       5.7903      2.00000
     53       5.8702      2.00000
     54       5.9913      2.00000
     55       6.1041      2.00000
     56       6.4385      2.00000
     57       6.9158      0.07128
     58       6.9728     -0.07047
     59       7.1234     -0.00082
     60       7.3062     -0.00000
     61       7.4082     -0.00000
     62       7.5496     -0.00000
     63       7.6230     -0.00000
     64       7.6921     -0.00000
     65       7.7378     -0.00000
     66       7.9254     -0.00000
     67       8.0932     -0.00000
     68       8.2504     -0.00000
     69       8.3197     -0.00000
     70       8.3935     -0.00000
     71       8.5424     -0.00000
     72       8.7123     -0.00000
     73       8.8135     -0.00000
     74       9.1189     -0.00000
     75       9.2235     -0.00000
     76       9.3378     -0.00000
     77       9.3678     -0.00000
     78       9.4578     -0.00000
     79       9.5291     -0.00000
     80       9.6335     -0.00000
     81       9.7537      0.00000
     82       9.8136      0.00000
     83       9.9976      0.00000
     84      10.0091      0.00000
     85      10.1504      0.00000
     86      10.2477      0.00000
     87      10.3982      0.00000
     88      10.4653      0.00000
     89      10.6863      0.00000
     90      10.7711      0.00000
     91      10.9205      0.00000
     92      11.0508      0.00000
     93      11.1176      0.00000
     94      11.2451      0.00000
     95      11.3347      0.00000
     96      11.3915      0.00000
     97      11.4545      0.00000
     98      11.6568      0.00000
     99      11.9990      0.00000
    100      12.0717      0.00000
    101      12.1914      0.00000
    102      12.4897      0.00000
    103      12.5466      0.00000
    104      13.0075      0.00000
    105      13.1244      0.00000
    106      14.9559      0.00000
    107      15.2289      0.00000
    108      15.7380      0.00000
    109      16.0290      0.00000
    110      16.1209      0.00000
    111      16.7601      0.00000
    112      16.9226      0.00000
    113      17.2418      0.00000
    114      17.4998      0.00000
    115      17.7409      0.00000
    116      17.8700      0.00000
    117      18.1413      0.00000
    118      18.3583      0.00000
    119      18.6287      0.00000
    120      19.0226      0.00000
    121      19.2536      0.00000
    122      19.5069      0.00000
    123      19.5373      0.00000
    124      19.7751      0.00000
    125      19.9118      0.00000
    126      20.2592      0.00000
    127      20.3628      0.00000
    128      20.4826      0.00000
    129      20.5635      0.00000
    130      20.5775      0.00000
    131      20.7990      0.00000
    132      20.8329      0.00000
    133      21.1097      0.00000
    134      21.2632      0.00000
    135      21.5862      0.00000
    136      21.7937      0.00000
    137      22.1328      0.00000
    138      22.2411      0.00000
    139      22.3534      0.00000
    140      22.6259      0.00000
    141      22.6862      0.00000
    142      22.9555      0.00000
    143      23.1802      0.00000
    144      23.2746      0.00000
    145      23.4100      0.00000
    146      23.6919      0.00000
    147      23.9100      0.00000
    148      24.0447      0.00000
    149      24.2753      0.00000
    150      24.3668      0.00000
    151      24.4874      0.00000
    152      24.6500      0.00000
    153      24.9902      0.00000
    154      25.2610      0.00000
    155      25.5318      0.00000
    156      25.6635      0.00000
    157      25.8506      0.00000
    158      25.9906      0.00000
    159      26.1705      0.00000
    160      26.2815      0.00000
    161      26.5270      0.00000
    162      26.6701      0.00000
    163      26.9851      0.00000
    164      27.1737      0.00000
    165      27.4134      0.00000
    166      27.4642      0.00000
    167      27.7122      0.00000
    168      28.0452      0.00000
    169      28.1410      0.00000
    170      28.3273      0.00000
    171      28.5138      0.00000
    172      28.7511      0.00000
    173      28.9711      0.00000
    174      29.1635      0.00000
    175      29.4300      0.00000
    176      29.5042      0.00000
    177      29.7100      0.00000
    178      29.9768      0.00000
    179      30.1080      0.00000
    180      30.3445      0.00000
    181      30.5024      0.00000
    182      30.5168      0.00000
    183      30.8081      0.00000
    184      31.0554      0.00000
    185      31.1303      0.00000
    186      31.4822      0.00000
    187      31.6582      0.00000
    188      31.8406      0.00000
    189      32.0928      0.00000
    190      32.1536      0.00000
    191      32.2537      0.00000
    192      32.6957      0.00000
    193      32.7113      0.00000
    194      32.8515      0.00000
    195      33.0697      0.00000
    196      33.1957      0.00000
    197      33.3431      0.00000
    198      33.4587      0.00000
    199      33.5369      0.00000
    200      33.5619      0.00000
    201      33.8394      0.00000
    202      33.9564      0.00000
    203      33.9800      0.00000
    204      34.0886      0.00000
    205      34.1631      0.00000
    206      34.4505      0.00000
    207      34.5210      0.00000
    208      34.5560      0.00000
    209      34.5885      0.00000
    210      34.6643      0.00000
    211      34.9427      0.00000
    212      35.1629      0.00000
    213      35.3436      0.00000
    214      35.4409      0.00000
    215      35.6147      0.00000
    216      35.7551      0.00000
    217      35.9347      0.00000
    218      36.0309      0.00000
    219      36.0736      0.00000
    220      36.3666      0.00000
    221      36.5494      0.00000
    222      36.8389      0.00000
    223      36.9867      0.00000
    224      37.1576      0.00000
    225      37.3405      0.00000
    226      37.3683      0.00000
    227      37.4898      0.00000
    228      37.6565      0.00000
    229      37.7727      0.00000
    230      37.8634      0.00000
    231      37.9322      0.00000
    232      38.1672      0.00000
    233      38.3698      0.00000
    234      38.5598      0.00000
    235      38.6117      0.00000
    236      38.7517      0.00000
    237      38.8435      0.00000
    238      38.9085      0.00000
    239      39.0518      0.00000
    240      39.2012      0.00000
    241      39.3368      0.00000
    242      39.4887      0.00000
    243      39.6342      0.00000
    244      39.7685      0.00000
    245      39.9280      0.00000
    246      39.9915      0.00000
    247      40.1996      0.00000
    248      40.3668      0.00000
    249      40.4811      0.00000
    250      40.6184      0.00000
    251      40.8174      0.00000
    252      40.9688      0.00000
    253      41.0794      0.00000
    254      41.1532      0.00000
    255      41.2934      0.00000
    256      41.3727      0.00000
    257      41.4135      0.00000
    258      41.4942      0.00000
    259      41.5563      0.00000
    260      41.5895      0.00000
    261      41.6706      0.00000
    262      41.7072      0.00000
    263      41.7263      0.00000
    264      41.7643      0.00000
    265      41.7712      0.00000
    266      41.7994      0.00000
    267      41.8235      0.00000
    268      41.8518      0.00000
    269      41.8891      0.00000
    270      41.9249      0.00000
    271      41.9452      0.00000
    272      41.9914      0.00000
    273      42.0272      0.00000
    274      42.0677      0.00000
    275      42.0984      0.00000
    276      42.1221      0.00000
    277      42.1712      0.00000
    278      42.2239      0.00000
    279      42.2488      0.00000
    280      42.2791      0.00000
    281      42.3182      0.00000
    282      42.3563      0.00000
    283      42.3910      0.00000
    284      42.4145      0.00000
    285      42.4270      0.00000
    286      42.4476      0.00000
    287      42.5162      0.00000
    288      42.5733      0.00000
    289      42.7101      0.00000
    290      42.7898      0.00000
    291      42.9810      0.00000
    292      43.1154      0.00000
    293      43.1838      0.00000
    294      43.3419      0.00000
    295      43.3734      0.00000
    296      43.6439      0.00000
    297      43.7227      0.00000
    298      43.9004      0.00000
    299      44.0328      0.00000
    300      44.0999      0.00000
    301      44.3723      0.00000
    302      44.4762      0.00000
    303      44.7427      0.00000
    304      44.7883      0.00000
    305      44.9485      0.00000
    306      45.0426      0.00000
    307      45.2202      0.00000
    308      45.2929      0.00000
    309      45.5592      0.00000
    310      45.8135      0.00000
    311      46.0939      0.00000
    312      46.1939      0.00000
    313      46.3738      0.00000
    314      46.4629      0.00000
    315      46.5146      0.00000
    316      46.7495      0.00000
    317      46.8337      0.00000
    318      46.8673      0.00000
    319      46.9167      0.00000
    320      47.0482      0.00000
    321      47.1944      0.00000
    322      47.2069      0.00000
    323      47.4294      0.00000
    324      47.4927      0.00000
    325      47.5554      0.00000
    326      47.6007      0.00000
    327      47.6560      0.00000
    328      47.6847      0.00000
    329      47.7833      0.00000
    330      47.8350      0.00000
    331      47.8484      0.00000
    332      47.9107      0.00000
    333      47.9342      0.00000
    334      48.0957      0.00000
    335      48.1430      0.00000
    336      48.3646      0.00000
    337      48.4118      0.00000
    338      48.5179      0.00000
    339      48.6194      0.00000
    340      48.7891      0.00000
    341      48.8519      0.00000
    342      49.0297      0.00000
    343      49.2455      0.00000
    344      49.4016      0.00000
    345      49.5447      0.00000
    346      49.6332      0.00000
    347      49.9157      0.00000
    348      50.1436      0.00000
    349      50.2217      0.00000
    350      50.3913      0.00000
    351      50.5479      0.00000
    352      50.6345      0.00000
    353      50.7957      0.00000
    354      50.8308      0.00000
    355      51.0405      0.00000
    356      51.3504      0.00000
    357      51.3683      0.00000
    358      51.5065      0.00000
    359      51.7025      0.00000
    360      51.8095      0.00000
    361      51.9811      0.00000
    362      52.1618      0.00000
    363      52.3815      0.00000
    364      52.4633      0.00000
    365      52.5627      0.00000
    366      52.8319      0.00000
    367      52.8549      0.00000
    368      52.9295      0.00000
    369      53.1950      0.00000
    370      53.2613      0.00000
    371      53.3868      0.00000
    372      53.5168      0.00000
    373      53.6155      0.00000
    374      53.7613      0.00000
    375      53.8956      0.00000
    376      53.9912      0.00000
    377      54.0831      0.00000
    378      54.1964      0.00000
    379      54.4192      0.00000
    380      54.5063      0.00000
    381      54.6398      0.00000
    382      54.8982      0.00000
    383      54.9830      0.00000
    384      55.1522      0.00000
    385      55.4066      0.00000
    386      55.5220      0.00000
    387      55.6126      0.00000
    388      55.7915      0.00000
    389      55.8656      0.00000
    390      55.9587      0.00000
    391      56.1461      0.00000
    392      56.3096      0.00000
    393      56.4541      0.00000
    394      56.4611      0.00000
    395      56.6838      0.00000
    396      56.8576      0.00000
    397      56.9417      0.00000
    398      57.0356      0.00000
    399      57.1531      0.00000
    400      57.3118      0.00000
    401      57.4845      0.00000
    402      57.5996      0.00000
    403      57.6146      0.00000
    404      57.7930      0.00000
    405      57.8723      0.00000
    406      57.9386      0.00000
    407      58.1153      0.00000
    408      58.5163      0.00000
    409      58.6096      0.00000
    410      58.6905      0.00000
    411      58.8025      0.00000
    412      58.8808      0.00000
    413      58.9843      0.00000
    414      59.1104      0.00000
    415      59.2234      0.00000
    416      59.3194      0.00000
    417      59.4355      0.00000
    418      59.7011      0.00000
    419      59.8273      0.00000
    420      59.9401      0.00000
    421      59.9700      0.00000
    422      60.1857      0.00000
    423      60.3366      0.00000
    424      60.5804      0.00000
    425      60.7388      0.00000
    426      60.9468      0.00000
    427      60.9875      0.00000
    428      61.1132      0.00000
    429      61.2028      0.00000
    430      61.4485      0.00000
    431      61.5210      0.00000
    432      61.7909      0.00000
    433      61.8873      0.00000
    434      62.0471      0.00000
    435      62.0876      0.00000
    436      62.1794      0.00000
    437      62.3348      0.00000
    438      62.4289      0.00000
    439      62.4732      0.00000
    440      62.6227      0.00000
    441      62.6791      0.00000
    442      62.8192      0.00000
    443      62.9841      0.00000
    444      63.2601      0.00000
    445      63.2862      0.00000
    446      63.4463      0.00000
    447      63.5680      0.00000
    448      63.7677      0.00000
    449      63.8459      0.00000
    450      64.0197      0.00000
    451      64.1371      0.00000
    452      64.2058      0.00000
    453      64.3416      0.00000
    454      64.4110      0.00000
    455      64.5671      0.00000
    456      64.6831      0.00000
    457      64.8467      0.00000
    458      65.0133      0.00000
    459      65.0761      0.00000
    460      65.1880      0.00000
    461      65.3459      0.00000
    462      65.3956      0.00000
    463      65.5334      0.00000
    464      65.6375      0.00000
    465      65.8137      0.00000
    466      66.0052      0.00000
    467      66.1502      0.00000
    468      66.3851      0.00000
    469      66.4684      0.00000
    470      66.6044      0.00000
    471      66.8172      0.00000
    472      67.0047      0.00000
    473      67.1159      0.00000
    474      67.3090      0.00000
    475      67.3885      0.00000
    476      67.6964      0.00000
    477      67.9414      0.00000
    478      68.1233      0.00000
    479      68.2708      0.00000
    480      68.5681      0.00000
    481      68.5868      0.00000
    482      68.9880      0.00000
    483      69.0761      0.00000
    484      69.2000      0.00000
    485      69.4737      0.00000
    486      69.6201      0.00000
    487      69.7728      0.00000
    488      69.8013      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.202   0.003  -0.000  -0.009  -0.001  -7.428   0.003  -0.000
  0.003  -7.219   0.010  -0.000  -0.003   0.003  -7.445   0.010
 -0.000   0.010  -7.245   0.002   0.006  -0.000   0.010  -7.471
 -0.009  -0.000   0.002  -7.224   0.008  -0.009  -0.000   0.002
 -0.001  -0.003   0.006   0.008  -7.233  -0.001  -0.004   0.006
 -7.428   0.003  -0.000  -0.009  -0.001  -7.644   0.003  -0.000
  0.003  -7.445   0.010  -0.000  -0.004   0.003  -7.661   0.010
 -0.000   0.010  -7.471   0.002   0.006  -0.000   0.010  -7.687
 -0.009  -0.000   0.002  -7.450   0.008  -0.009   0.000   0.002
 -0.001  -0.004   0.006   0.008  -7.459  -0.001  -0.004   0.006
  0.001   0.003   0.007  -0.003   0.003   0.000   0.003   0.007
  0.002   0.007   0.016  -0.005   0.007   0.002   0.007   0.016
 -0.018   0.021   0.004  -0.012   0.010  -0.018   0.021   0.004
 -0.012  -0.008   0.004  -0.013   0.001  -0.012  -0.008   0.004
 -0.006  -0.012   0.015   0.023  -0.020  -0.006  -0.012   0.015
 -0.023   0.029   0.007  -0.014   0.015  -0.023   0.029   0.007
 -0.014  -0.011   0.009  -0.016   0.001  -0.014  -0.012   0.008
 -0.008  -0.014   0.018   0.030  -0.025  -0.008  -0.014   0.018
 total augmentation occupancy for first ion, spin component:           1
  2.148  -0.096   0.225  -0.027  -0.164  -2.920   0.160  -0.256  -0.047   0.176  -0.068  -0.013  -0.003   0.016  -0.010   0.005
 -0.096   1.950  -0.218  -0.291   0.057   0.147  -2.723   0.336   0.300  -0.078  -0.139   0.001  -0.073   0.014  -0.022   0.006
  0.225  -0.218   2.244  -0.068  -0.010  -0.236   0.327  -3.237   0.093  -0.027   0.005  -0.010  -0.042  -0.072  -0.022   0.005
 -0.027  -0.291  -0.068   1.885  -0.169  -0.048   0.300   0.095  -2.549   0.184   0.168  -0.004  -0.011  -0.022  -0.111   0.000
 -0.164   0.057  -0.010  -0.169   2.458   0.172  -0.071  -0.029   0.177  -3.535   0.080  -0.002  -0.008  -0.013  -0.007  -0.000
 -2.920   0.147  -0.236  -0.048   0.172   4.900  -0.276   0.307  -0.001  -0.224  -0.058   0.007  -0.033  -0.024  -0.049  -0.007
  0.160  -2.723   0.327   0.300  -0.071  -0.276   4.545  -0.358  -0.334   0.067  -0.036  -0.001   0.060  -0.053  -0.024   0.003
 -0.256   0.336  -3.237   0.095  -0.029   0.307  -0.358   4.941  -0.121   0.096  -0.136   0.013   0.044   0.079   0.032  -0.004
 -0.047   0.300   0.093  -2.549   0.177  -0.001  -0.334  -0.121   4.247  -0.164  -0.278   0.001  -0.019   0.055   0.180  -0.003
  0.176  -0.078  -0.027   0.184  -3.535  -0.224   0.067   0.096  -0.164   5.306  -0.126   0.005  -0.053   0.044   0.008   0.008
 -0.068  -0.139   0.005   0.168   0.080  -0.058  -0.036  -0.136  -0.278  -0.126   1.926  -0.091  -0.039   0.032   0.026   0.003
 -0.013   0.001  -0.010  -0.004  -0.002   0.007  -0.001   0.013   0.001   0.005  -0.091   0.006   0.002  -0.002   0.000  -0.000
 -0.003  -0.073  -0.042  -0.011  -0.008  -0.033   0.060   0.044  -0.019  -0.053  -0.039   0.002   0.251   0.005  -0.001  -0.028
  0.016   0.014  -0.072  -0.022  -0.013  -0.024  -0.053   0.079   0.055   0.044   0.032  -0.002   0.005   0.245   0.015  -0.001
 -0.010  -0.022  -0.022  -0.111  -0.007  -0.049  -0.024   0.032   0.180   0.008   0.026   0.000  -0.001   0.015   0.245  -0.000
  0.005   0.006   0.005   0.000  -0.000  -0.007   0.003  -0.004  -0.003   0.008   0.003  -0.000  -0.028  -0.001  -0.000   0.003
 -0.003  -0.001   0.008   0.007   0.001  -0.003   0.004  -0.011  -0.012  -0.004   0.001   0.000  -0.001  -0.028  -0.002   0.000
  0.002   0.002  -0.001   0.012   0.005   0.003  -0.003   0.003  -0.011  -0.009  -0.005   0.000   0.000  -0.002  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.465E+02 0.406E+01 0.169E+02   -.455E+02 -.380E+01 -.174E+02   -.388E+00 0.143E+01 0.149E+01   -.528E-02 0.934E-02 0.441E-02
   0.224E+02 0.399E+02 -.301E+02   -.222E+02 -.414E+02 0.281E+02   0.153E+00 0.478E+00 0.857E+00   -.795E-02 -.799E-02 -.250E-02
   -.435E+02 0.341E+02 0.149E+01   0.422E+02 -.373E+02 -.268E+01   0.264E+01 0.537E+00 0.160E+01   0.477E-03 -.628E-02 -.809E-02
   -.826E+02 -.447E+02 -.945E+01   0.833E+02 0.491E+02 0.123E+02   -.119E+01 -.115E+01 -.258E+01   0.558E-02 0.453E-02 -.315E-02
   0.148E+02 -.270E+02 -.360E+02   -.151E+02 0.246E+02 0.371E+02   -.214E+00 0.205E+01 -.289E+00   -.153E-01 0.101E-02 -.150E-01
   0.222E+02 -.757E+02 0.327E+02   -.231E+02 0.766E+02 -.327E+02   0.112E+01 0.718E+00 -.693E+00   -.108E-01 0.722E-02 0.117E-01
   0.872E+01 0.774E+02 0.303E+02   -.609E+01 -.773E+02 -.286E+02   -.185E+01 -.170E+01 -.104E+01   -.142E-01 -.838E-02 0.158E-01
   -.367E+00 0.193E+02 -.337E+02   -.154E+01 -.178E+02 0.353E+02   0.121E+01 -.118E+01 -.128E+01   0.233E-01 -.682E-02 -.258E-02
   -.669E+01 -.703E+01 -.157E+02   0.729E+01 0.692E+01 0.142E+02   -.488E+00 -.292E+00 0.139E+01   0.569E-02 0.307E-02 -.247E-02
   0.472E+02 0.233E+02 0.168E+02   -.465E+02 -.243E+02 -.174E+02   -.988E-01 -.930E+00 0.407E+00   -.177E-02 0.210E-02 -.422E-02
   -.576E+02 -.248E+02 0.231E+02   0.587E+02 0.248E+02 -.232E+02   0.389E+00 -.181E+00 -.130E+01   0.225E-02 0.454E-02 0.348E-02
   0.628E+02 -.113E+01 0.291E+02   -.632E+02 0.675E+00 -.290E+02   -.260E+00 -.619E+00 -.171E+01   -.840E-03 -.257E-02 -.653E-02
   -.479E+02 -.273E+01 -.169E+01   0.486E+02 0.320E+01 0.161E+01   -.124E+01 0.344E+00 0.582E+00   0.733E-03 -.336E-02 0.920E-02
   -.322E+02 0.342E+02 -.957E+00   0.300E+02 -.341E+02 0.281E+00   0.112E+01 0.438E+00 -.262E+00   0.457E-02 -.508E-02 0.200E-03
   -.570E+01 -.275E+02 -.312E+02   0.684E+01 0.288E+02 0.322E+02   -.290E+01 0.347E+00 0.264E+00   -.741E-03 0.446E-02 -.620E-02
   0.529E+02 -.218E+02 0.108E+02   -.536E+02 0.214E+02 -.100E+02   0.933E+00 -.128E+00 0.173E+00   0.478E-02 -.105E-02 0.863E-02
 -----------------------------------------------------------------------------------------------
   0.106E+01 -.171E+00 0.238E+01   0.497E-13 0.213E-13 -.249E-13   -.105E+01 0.173E+00 -.238E+01   -.951E-02 -.528E-02 0.272E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37599      1.63330      5.46210         0.595399      1.700482      0.948491
      5.97454      4.34721      6.21515         0.325420     -1.067503     -1.131161
      1.64963      4.64102      1.61693         1.358588     -2.720575      0.400051
      2.69058      0.07217      2.45121        -0.497894      3.286097      0.271671
      0.45763      0.09076      0.26069        -0.475387     -0.301457      0.875183
      0.29572      6.37099      3.54254         0.129819      1.539317     -0.749824
      0.02730      3.34806      3.71492         0.753217     -1.579590      0.676741
      3.61527      3.14073      6.38824        -0.668407      0.366705      0.224470
      3.68817      6.43903      0.25360         0.117521     -0.400197     -0.191743
      5.11301      1.86588      2.21942         0.597804     -2.011221     -0.184611
      2.12395      1.17157      4.93491         1.569813     -0.244724     -1.399439
      5.09757      4.85592      2.11102        -0.605695     -1.074157     -1.589846
      1.96176      4.58818      5.00927        -0.560038      0.808565      0.504718
      3.04785      3.06053      3.11447        -1.047263      0.542214     -0.938446
      1.27306      2.23887      0.92211        -1.764492      1.632060      1.268066
      4.33229      5.58164      4.39952         0.170909     -0.478512      1.017032
 -----------------------------------------------------------------------------------
    total drift:                               -0.000686     -0.002496      0.001352


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.79467305 eV

  energy  without entropy=     -175.80817726  energy(sigma->0) =     -175.79917445
 
 d Force =-0.6686702E-02[-0.190E-01, 0.559E-02]  d Energy =-0.6610429E-02-0.763E-04
 d Force = 0.1392254E+01[ 0.124E+01, 0.155E+01]  d Ewald  = 0.1391881E+01 0.373E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0014

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.794673  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.467979 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.30: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time    3.32: real time    3.34


----------------------------------------- Iteration   20(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.23: real time    1.23
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1155510E-01  (-0.1795175E-03)
 number of electron     112.0000043 magnetization 
 augmentation part       25.2566812 magnetization 

 Broyden mixing:
  rms(total) = 0.33164E-02    rms(broyden)= 0.33016E-02
  rms(prec ) = 0.57237E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.72481449
  -Hartree energ DENC   =      -913.38766781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80054040
  PAW double counting   =     15428.29954099   -14575.73534036
  entropy T*S    EENTRO =         0.01316330
  eigenvalues    EBANDS =      -255.77862338
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.78315169 eV

  energy without entropy =     -175.79631499  energy(sigma->0) =     -175.78753945


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2808444E-03  (-0.3364866E-03)
 number of electron     112.0000043 magnetization 
 augmentation part       25.2561020 magnetization 

 Broyden mixing:
  rms(total) = 0.34832E-02    rms(broyden)= 0.34800E-02
  rms(prec ) = 0.72370E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4826
  0.4826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.72481449
  -Hartree energ DENC   =      -913.38549534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80099840
  PAW double counting   =     15428.32383787   -14575.75958149
  entropy T*S    EENTRO =         0.01312507
  eigenvalues    EBANDS =      -255.78063622
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.78343253 eV

  energy without entropy =     -175.79655760  energy(sigma->0) =     -175.78780756


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.62: real time    0.62

 eigenvalue-minimisations  :   827
 total energy-change (2. order) : 0.1738940E-04  (-0.9385436E-05)
 number of electron     112.0000043 magnetization 
 augmentation part       25.2561020 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.72481449
  -Hartree energ DENC   =      -913.38485572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80079560
  PAW double counting   =     15428.32767719   -14575.76295301
  entropy T*S    EENTRO =         0.01314551
  eigenvalues    EBANDS =      -255.78194950
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.78341514 eV

  energy without entropy =     -175.79656066  energy(sigma->0) =     -175.78779698


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4428       2 -36.3995       3 -36.8371       4 -36.4883       5 -33.6999
       6 -33.7455       7 -33.6643       8 -33.9374       9 -34.5083      10 -35.1171
      11 -34.6489      12 -34.4754      13 -39.1436      14 -38.8806      15 -38.7604
      16 -38.5571
 
 
 
 E-fermi :   6.8382     XC(G=0): -12.6511     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3822      2.00000
      2     -24.3431      2.00000
      3     -24.3104      2.00000
      4     -24.3048      2.00000
      5     -24.2647      2.00000
      6     -24.2448      2.00000
      7     -24.1444      2.00000
      8     -24.1203      2.00000
      9     -24.1006      2.00000
     10     -24.0099      2.00000
     11     -23.9775      2.00000
     12     -23.9217      2.00000
     13      -1.3668      2.00000
     14       1.2275      2.00000
     15       1.4190      2.00000
     16       1.5403      2.00000
     17       1.7484      2.00000
     18       1.7741      2.00000
     19       1.8574      2.00000
     20       2.0066      2.00000
     21       2.2191      2.00000
     22       2.3318      2.00000
     23       2.4607      2.00000
     24       2.6417      2.00000
     25       2.7126      2.00000
     26       2.7845      2.00000
     27       2.9200      2.00000
     28       3.1563      2.00000
     29       3.2585      2.00000
     30       3.3034      2.00000
     31       3.4927      2.00000
     32       3.5640      2.00000
     33       3.6435      2.00000
     34       3.7204      2.00000
     35       3.8950      2.00000
     36       3.9274      2.00000
     37       4.0371      2.00000
     38       4.1183      2.00000
     39       4.1893      2.00000
     40       4.3157      2.00000
     41       4.3861      2.00000
     42       4.5987      2.00000
     43       4.6417      2.00000
     44       4.7403      2.00000
     45       4.8187      2.00000
     46       5.0256      2.00000
     47       5.1509      2.00000
     48       5.2733      2.00000
     49       5.4118      2.00000
     50       5.4365      2.00000
     51       5.6538      2.00000
     52       5.8011      2.00000
     53       5.8702      2.00000
     54       5.9900      2.00000
     55       6.1078      2.00000
     56       6.4307      2.00000
     57       6.9127      0.06623
     58       6.9798     -0.06569
     59       7.1280     -0.00054
     60       7.3036     -0.00000
     61       7.4226     -0.00000
     62       7.5433     -0.00000
     63       7.6161     -0.00000
     64       7.6782     -0.00000
     65       7.7342     -0.00000
     66       7.9298     -0.00000
     67       8.0956     -0.00000
     68       8.2565     -0.00000
     69       8.3061     -0.00000
     70       8.3861     -0.00000
     71       8.5438     -0.00000
     72       8.6966     -0.00000
     73       8.8248     -0.00000
     74       9.1233     -0.00000
     75       9.2149     -0.00000
     76       9.3369     -0.00000
     77       9.3698     -0.00000
     78       9.4562     -0.00000
     79       9.5254     -0.00000
     80       9.6290     -0.00000
     81       9.7621      0.00000
     82       9.8062      0.00000
     83       9.9801      0.00000
     84      10.0297      0.00000
     85      10.1462      0.00000
     86      10.2440      0.00000
     87      10.3905      0.00000
     88      10.4637      0.00000
     89      10.6923      0.00000
     90      10.7683      0.00000
     91      10.9189      0.00000
     92      11.0531      0.00000
     93      11.1295      0.00000
     94      11.2359      0.00000
     95      11.3443      0.00000
     96      11.4000      0.00000
     97      11.4447      0.00000
     98      11.6631      0.00000
     99      12.0032      0.00000
    100      12.0488      0.00000
    101      12.1719      0.00000
    102      12.4839      0.00000
    103      12.5404      0.00000
    104      13.0132      0.00000
    105      13.1265      0.00000
    106      14.9277      0.00000
    107      15.2293      0.00000
    108      15.7538      0.00000
    109      16.0239      0.00000
    110      16.1391      0.00000
    111      16.7620      0.00000
    112      16.9333      0.00000
    113      17.2471      0.00000
    114      17.4974      0.00000
    115      17.7444      0.00000
    116      17.8736      0.00000
    117      18.1352      0.00000
    118      18.3677      0.00000
    119      18.6412      0.00000
    120      19.0266      0.00000
    121      19.2759      0.00000
    122      19.5141      0.00000
    123      19.5370      0.00000
    124      19.7604      0.00000
    125      19.9360      0.00000
    126      20.2712      0.00000
    127      20.3651      0.00000
    128      20.4819      0.00000
    129      20.5591      0.00000
    130      20.5888      0.00000
    131      20.7926      0.00000
    132      20.8279      0.00000
    133      21.1045      0.00000
    134      21.2577      0.00000
    135      21.5890      0.00000
    136      21.7939      0.00000
    137      22.1385      0.00000
    138      22.2512      0.00000
    139      22.3444      0.00000
    140      22.6303      0.00000
    141      22.6945      0.00000
    142      22.9605      0.00000
    143      23.1713      0.00000
    144      23.2679      0.00000
    145      23.3906      0.00000
    146      23.6720      0.00000
    147      23.8972      0.00000
    148      24.0307      0.00000
    149      24.2945      0.00000
    150      24.3520      0.00000
    151      24.4929      0.00000
    152      24.6715      0.00000
    153      24.9789      0.00000
    154      25.2539      0.00000
    155      25.4976      0.00000
    156      25.6756      0.00000
    157      25.8618      0.00000
    158      25.9870      0.00000
    159      26.1547      0.00000
    160      26.2692      0.00000
    161      26.5213      0.00000
    162      26.6789      0.00000
    163      27.0075      0.00000
    164      27.1656      0.00000
    165      27.4311      0.00000
    166      27.4658      0.00000
    167      27.7173      0.00000
    168      28.0368      0.00000
    169      28.1449      0.00000
    170      28.3355      0.00000
    171      28.5087      0.00000
    172      28.7550      0.00000
    173      28.9786      0.00000
    174      29.1330      0.00000
    175      29.4497      0.00000
    176      29.4750      0.00000
    177      29.7115      0.00000
    178      29.9733      0.00000
    179      30.1173      0.00000
    180      30.3374      0.00000
    181      30.5127      0.00000
    182      30.5271      0.00000
    183      30.8270      0.00000
    184      31.0716      0.00000
    185      31.1207      0.00000
    186      31.4726      0.00000
    187      31.6542      0.00000
    188      31.8263      0.00000
    189      32.0956      0.00000
    190      32.1598      0.00000
    191      32.2494      0.00000
    192      32.6916      0.00000
    193      32.7093      0.00000
    194      32.8947      0.00000
    195      33.0645      0.00000
    196      33.1948      0.00000
    197      33.3467      0.00000
    198      33.4672      0.00000
    199      33.5236      0.00000
    200      33.5589      0.00000
    201      33.8220      0.00000
    202      33.9736      0.00000
    203      33.9984      0.00000
    204      34.0780      0.00000
    205      34.1498      0.00000
    206      34.4257      0.00000
    207      34.5169      0.00000
    208      34.5571      0.00000
    209      34.5866      0.00000
    210      34.6686      0.00000
    211      34.9389      0.00000
    212      35.1447      0.00000
    213      35.3534      0.00000
    214      35.4501      0.00000
    215      35.6118      0.00000
    216      35.7541      0.00000
    217      35.9259      0.00000
    218      36.0151      0.00000
    219      36.0980      0.00000
    220      36.3739      0.00000
    221      36.5623      0.00000
    222      36.8293      0.00000
    223      37.0115      0.00000
    224      37.1329      0.00000
    225      37.3320      0.00000
    226      37.3521      0.00000
    227      37.5094      0.00000
    228      37.6426      0.00000
    229      37.7718      0.00000
    230      37.8658      0.00000
    231      37.9190      0.00000
    232      38.1870      0.00000
    233      38.3475      0.00000
    234      38.5871      0.00000
    235      38.6159      0.00000
    236      38.7464      0.00000
    237      38.8484      0.00000
    238      38.8934      0.00000
    239      39.0572      0.00000
    240      39.1944      0.00000
    241      39.3298      0.00000
    242      39.4863      0.00000
    243      39.6529      0.00000
    244      39.7558      0.00000
    245      39.9233      0.00000
    246      40.0045      0.00000
    247      40.1748      0.00000
    248      40.3677      0.00000
    249      40.4927      0.00000
    250      40.6119      0.00000
    251      40.8010      0.00000
    252      40.9593      0.00000
    253      41.0800      0.00000
    254      41.1436      0.00000
    255      41.2869      0.00000
    256      41.3645      0.00000
    257      41.4175      0.00000
    258      41.4884      0.00000
    259      41.5453      0.00000
    260      41.5782      0.00000
    261      41.6663      0.00000
    262      41.7086      0.00000
    263      41.7265      0.00000
    264      41.7678      0.00000
    265      41.7718      0.00000
    266      41.8044      0.00000
    267      41.8249      0.00000
    268      41.8596      0.00000
    269      41.8855      0.00000
    270      41.9241      0.00000
    271      41.9549      0.00000
    272      41.9986      0.00000
    273      42.0256      0.00000
    274      42.0749      0.00000
    275      42.0991      0.00000
    276      42.1263      0.00000
    277      42.1771      0.00000
    278      42.2239      0.00000
    279      42.2439      0.00000
    280      42.2895      0.00000
    281      42.3243      0.00000
    282      42.3574      0.00000
    283      42.3925      0.00000
    284      42.4181      0.00000
    285      42.4284      0.00000
    286      42.4549      0.00000
    287      42.5188      0.00000
    288      42.5657      0.00000
    289      42.7168      0.00000
    290      42.7462      0.00000
    291      42.9817      0.00000
    292      43.1240      0.00000
    293      43.1674      0.00000
    294      43.3220      0.00000
    295      43.3628      0.00000
    296      43.6627      0.00000
    297      43.7278      0.00000
    298      43.8907      0.00000
    299      44.0322      0.00000
    300      44.0835      0.00000
    301      44.3870      0.00000
    302      44.4621      0.00000
    303      44.7513      0.00000
    304      44.7609      0.00000
    305      44.9574      0.00000
    306      45.0673      0.00000
    307      45.2177      0.00000
    308      45.3151      0.00000
    309      45.5704      0.00000
    310      45.8108      0.00000
    311      46.1032      0.00000
    312      46.1757      0.00000
    313      46.3900      0.00000
    314      46.4534      0.00000
    315      46.5498      0.00000
    316      46.7510      0.00000
    317      46.8461      0.00000
    318      46.8717      0.00000
    319      46.9055      0.00000
    320      47.0548      0.00000
    321      47.1930      0.00000
    322      47.2134      0.00000
    323      47.4277      0.00000
    324      47.4836      0.00000
    325      47.5493      0.00000
    326      47.5878      0.00000
    327      47.6567      0.00000
    328      47.6753      0.00000
    329      47.7873      0.00000
    330      47.8334      0.00000
    331      47.8446      0.00000
    332      47.8883      0.00000
    333      47.9416      0.00000
    334      48.1038      0.00000
    335      48.1262      0.00000
    336      48.3540      0.00000
    337      48.4313      0.00000
    338      48.5167      0.00000
    339      48.6062      0.00000
    340      48.7824      0.00000
    341      48.8829      0.00000
    342      49.0421      0.00000
    343      49.2379      0.00000
    344      49.4007      0.00000
    345      49.5283      0.00000
    346      49.6271      0.00000
    347      49.9383      0.00000
    348      50.1572      0.00000
    349      50.2016      0.00000
    350      50.3773      0.00000
    351      50.5566      0.00000
    352      50.6618      0.00000
    353      50.7981      0.00000
    354      50.8387      0.00000
    355      51.0402      0.00000
    356      51.3497      0.00000
    357      51.3643      0.00000
    358      51.5247      0.00000
    359      51.6932      0.00000
    360      51.7836      0.00000
    361      51.9888      0.00000
    362      52.1590      0.00000
    363      52.4298      0.00000
    364      52.4630      0.00000
    365      52.5733      0.00000
    366      52.8326      0.00000
    367      52.8395      0.00000
    368      52.9351      0.00000
    369      53.1895      0.00000
    370      53.2464      0.00000
    371      53.3878      0.00000
    372      53.5339      0.00000
    373      53.5774      0.00000
    374      53.7990      0.00000
    375      53.8921      0.00000
    376      53.9823      0.00000
    377      54.0736      0.00000
    378      54.1838      0.00000
    379      54.4038      0.00000
    380      54.5113      0.00000
    381      54.6334      0.00000
    382      54.8735      0.00000
    383      54.9798      0.00000
    384      55.1544      0.00000
    385      55.4023      0.00000
    386      55.5287      0.00000
    387      55.6325      0.00000
    388      55.7718      0.00000
    389      55.8497      0.00000
    390      55.9590      0.00000
    391      56.1100      0.00000
    392      56.3195      0.00000
    393      56.4548      0.00000
    394      56.4701      0.00000
    395      56.6749      0.00000
    396      56.8601      0.00000
    397      56.9497      0.00000
    398      57.0420      0.00000
    399      57.1503      0.00000
    400      57.3066      0.00000
    401      57.5038      0.00000
    402      57.5909      0.00000
    403      57.6180      0.00000
    404      57.8018      0.00000
    405      57.8403      0.00000
    406      57.9284      0.00000
    407      58.1140      0.00000
    408      58.5248      0.00000
    409      58.6104      0.00000
    410      58.6944      0.00000
    411      58.8142      0.00000
    412      58.8830      0.00000
    413      58.9889      0.00000
    414      59.1038      0.00000
    415      59.2273      0.00000
    416      59.3301      0.00000
    417      59.4467      0.00000
    418      59.6840      0.00000
    419      59.8285      0.00000
    420      59.9486      0.00000
    421      59.9779      0.00000
    422      60.1977      0.00000
    423      60.3559      0.00000
    424      60.6083      0.00000
    425      60.7134      0.00000
    426      60.9458      0.00000
    427      60.9842      0.00000
    428      61.1210      0.00000
    429      61.2132      0.00000
    430      61.4463      0.00000
    431      61.5152      0.00000
    432      61.7879      0.00000
    433      61.8864      0.00000
    434      62.0593      0.00000
    435      62.0976      0.00000
    436      62.1869      0.00000
    437      62.3315      0.00000
    438      62.4294      0.00000
    439      62.4733      0.00000
    440      62.5943      0.00000
    441      62.6853      0.00000
    442      62.8087      0.00000
    443      62.9810      0.00000
    444      63.2443      0.00000
    445      63.2763      0.00000
    446      63.4322      0.00000
    447      63.5732      0.00000
    448      63.7487      0.00000
    449      63.8430      0.00000
    450      64.0245      0.00000
    451      64.1174      0.00000
    452      64.2300      0.00000
    453      64.3507      0.00000
    454      64.4041      0.00000
    455      64.5632      0.00000
    456      64.6845      0.00000
    457      64.8236      0.00000
    458      64.9916      0.00000
    459      65.0768      0.00000
    460      65.1740      0.00000
    461      65.3597      0.00000
    462      65.4155      0.00000
    463      65.5223      0.00000
    464      65.6488      0.00000
    465      65.8146      0.00000
    466      66.0025      0.00000
    467      66.1511      0.00000
    468      66.3791      0.00000
    469      66.4697      0.00000
    470      66.6006      0.00000
    471      66.8273      0.00000
    472      67.0102      0.00000
    473      67.1491      0.00000
    474      67.3355      0.00000
    475      67.3918      0.00000
    476      67.6718      0.00000
    477      67.9689      0.00000
    478      68.1094      0.00000
    479      68.2633      0.00000
    480      68.5686      0.00000
    481      68.6193      0.00000
    482      68.9590      0.00000
    483      69.0920      0.00000
    484      69.2106      0.00000
    485      69.4566      0.00000
    486      69.6247      0.00000
    487      69.7284      0.00000
    488      69.8271      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.201   0.003  -0.000  -0.009  -0.001  -7.427   0.003  -0.000
  0.003  -7.219   0.010  -0.000  -0.003   0.003  -7.445   0.010
 -0.000   0.010  -7.245   0.002   0.006  -0.000   0.010  -7.471
 -0.009  -0.000   0.002  -7.224   0.008  -0.009  -0.000   0.002
 -0.001  -0.003   0.006   0.008  -7.232  -0.001  -0.003   0.006
 -7.427   0.003  -0.000  -0.009  -0.001  -7.643   0.003  -0.000
  0.003  -7.445   0.010  -0.000  -0.003   0.003  -7.660   0.010
 -0.000   0.010  -7.471   0.002   0.006  -0.000   0.010  -7.687
 -0.009  -0.000   0.002  -7.449   0.008  -0.009  -0.000   0.002
 -0.001  -0.003   0.006   0.008  -7.458  -0.001  -0.003   0.006
  0.001   0.003   0.008  -0.003   0.003   0.001   0.003   0.008
  0.002   0.007   0.017  -0.005   0.007   0.002   0.007   0.017
 -0.014   0.020   0.007  -0.011   0.013  -0.014   0.020   0.007
 -0.011  -0.012   0.004  -0.009   0.001  -0.012  -0.012   0.004
 -0.011  -0.011   0.013   0.022  -0.017  -0.011  -0.012   0.013
 -0.017   0.028   0.010  -0.014   0.019  -0.017   0.028   0.010
 -0.014  -0.017   0.008  -0.012   0.001  -0.014  -0.017   0.008
 -0.014  -0.014   0.015   0.030  -0.021  -0.014  -0.014   0.016
 total augmentation occupancy for first ion, spin component:           1
  2.135  -0.044   0.211  -0.074  -0.166  -2.902   0.108  -0.244  -0.004   0.179  -0.070  -0.013  -0.009   0.016  -0.002   0.005
 -0.044   1.972  -0.221  -0.290   0.076   0.096  -2.746   0.342   0.295  -0.106  -0.133  -0.000  -0.074   0.020  -0.021   0.007
  0.211  -0.221   2.248  -0.075  -0.007  -0.224   0.332  -3.247   0.095  -0.029  -0.000  -0.009  -0.046  -0.073  -0.016   0.005
 -0.074  -0.290  -0.075   1.887  -0.152  -0.007   0.294   0.097  -2.557   0.165   0.165  -0.002  -0.013  -0.030  -0.111   0.000
 -0.166   0.076  -0.007  -0.152   2.456   0.175  -0.098  -0.031   0.157  -3.532   0.077  -0.002  -0.016  -0.012  -0.015  -0.000
 -2.902   0.096  -0.224  -0.007   0.175   4.876  -0.221   0.295  -0.044  -0.222  -0.055   0.008  -0.029  -0.023  -0.057  -0.006
  0.108  -2.746   0.332   0.294  -0.098  -0.221   4.570  -0.364  -0.326   0.103  -0.048   0.000   0.060  -0.062  -0.024   0.002
 -0.244   0.342  -3.247   0.097  -0.031   0.295  -0.364   4.952  -0.116   0.096  -0.130   0.013   0.047   0.080   0.026  -0.004
 -0.004   0.295   0.095  -2.557   0.157  -0.044  -0.326  -0.116   4.260  -0.143  -0.269  -0.000  -0.020   0.064   0.181  -0.003
  0.179  -0.106  -0.029   0.165  -3.532  -0.222   0.103   0.096  -0.143   5.300  -0.123   0.005  -0.043   0.044   0.018   0.008
 -0.070  -0.133  -0.000   0.165   0.077  -0.055  -0.048  -0.130  -0.269  -0.123   1.932  -0.091  -0.042   0.033   0.027   0.003
 -0.013  -0.000  -0.009  -0.002  -0.002   0.008   0.000   0.013  -0.000   0.005  -0.091   0.006   0.003  -0.002   0.000  -0.000
 -0.009  -0.074  -0.046  -0.013  -0.016  -0.029   0.060   0.047  -0.020  -0.043  -0.042   0.003   0.252   0.004  -0.002  -0.028
  0.016   0.020  -0.073  -0.030  -0.012  -0.023  -0.062   0.080   0.064   0.044   0.033  -0.002   0.004   0.245   0.015  -0.001
 -0.002  -0.021  -0.016  -0.111  -0.015  -0.057  -0.024   0.026   0.181   0.018   0.027   0.000  -0.002   0.015   0.244  -0.000
  0.005   0.007   0.005   0.000  -0.000  -0.006   0.002  -0.004  -0.003   0.008   0.003  -0.000  -0.028  -0.001  -0.000   0.003
 -0.003  -0.002   0.009   0.008   0.001  -0.003   0.003  -0.011  -0.012  -0.004   0.001   0.000  -0.001  -0.028  -0.001   0.000
  0.002   0.002  -0.002   0.012   0.006   0.002  -0.003   0.003  -0.011  -0.009  -0.005   0.000   0.000  -0.002  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.485E+02 0.919E+00 0.167E+02   -.477E+02 -.426E+00 -.172E+02   -.370E+00 0.148E+01 0.142E+01   -.229E-02 -.123E-02 -.995E-03
   0.228E+02 0.416E+02 -.282E+02   -.226E+02 -.433E+02 0.261E+02   0.837E-01 0.507E+00 0.860E+00   -.724E-03 0.197E-02 -.192E-03
   -.451E+02 0.344E+02 0.214E+01   0.439E+02 -.376E+02 -.330E+01   0.266E+01 0.482E+00 0.167E+01   0.349E-02 0.293E-02 0.306E-02
   -.821E+02 -.445E+02 -.740E+01   0.829E+02 0.488E+02 0.997E+01   -.131E+01 -.103E+01 -.267E+01   0.134E-02 0.188E-03 0.121E-02
   0.109E+02 -.274E+02 -.337E+02   -.108E+02 0.254E+02 0.350E+02   -.355E+00 0.177E+01 -.364E+00   0.357E-02 0.107E-01 0.592E-02
   0.208E+02 -.751E+02 0.289E+02   -.217E+02 0.761E+02 -.287E+02   0.102E+01 0.582E+00 -.723E+00   -.109E-04 0.590E-02 -.627E-02
   0.786E+01 0.765E+02 0.279E+02   -.513E+01 -.765E+02 -.260E+02   -.189E+01 -.168E+01 -.115E+01   -.192E-02 -.299E-02 -.703E-02
   -.107E+00 0.197E+02 -.322E+02   -.163E+01 -.184E+02 0.335E+02   0.114E+01 -.101E+01 -.122E+01   -.612E-02 -.517E-02 0.454E-02
   -.460E+01 -.653E+01 -.157E+02   0.516E+01 0.643E+01 0.142E+02   -.493E+00 -.428E+00 0.137E+01   -.115E-02 0.139E-02 0.243E-02
   0.476E+02 0.224E+02 0.167E+02   -.469E+02 -.235E+02 -.174E+02   -.113E+00 -.940E+00 0.458E+00   -.685E-03 -.214E-02 0.252E-03
   -.567E+02 -.244E+02 0.217E+02   0.578E+02 0.243E+02 -.218E+02   0.365E+00 -.107E+00 -.125E+01   0.762E-03 -.173E-02 -.128E-02
   0.641E+02 -.703E+00 0.298E+02   -.644E+02 0.313E+00 -.298E+02   -.339E+00 -.561E+00 -.177E+01   -.172E-02 0.263E-02 0.335E-02
   -.475E+02 -.286E+01 -.218E+01   0.482E+02 0.330E+01 0.213E+01   -.122E+01 0.393E+00 0.639E+00   0.353E-02 0.256E-02 -.215E-02
   -.311E+02 0.338E+02 -.123E+01   0.289E+02 -.336E+02 0.543E+00   0.111E+01 0.404E+00 -.269E+00   0.106E-02 -.203E-02 -.172E-02
   -.692E+01 -.269E+02 -.300E+02   0.803E+01 0.281E+02 0.310E+02   -.285E+01 0.361E+00 0.277E+00   0.175E-02 -.390E-02 0.222E-02
   0.532E+02 -.211E+02 0.913E+01   -.540E+02 0.207E+02 -.820E+01   0.927E+00 -.161E+00 0.200E+00   -.253E-02 0.302E-02 -.501E-02
 -----------------------------------------------------------------------------------------------
   0.164E+01 -.743E-01 0.253E+01   0.711E-14 0.000E+00 -.124E-13   -.164E+01 0.629E-01 -.253E+01   -.165E-02 0.121E-01 -.166E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39178      1.62402      5.46027         0.406680      1.975262      0.929484
      5.97731      4.35304      6.21960         0.258353     -1.227347     -1.239974
      1.64991      4.64648      1.61669         1.454986     -2.792559      0.504191
      2.69433      0.07205      2.46943        -0.515571      3.271556     -0.090990
      0.45134      0.08776      0.26044        -0.254362     -0.249498      0.928946
      0.29225      6.37262      3.52671         0.137325      1.515882     -0.556037
      0.01881      3.34650      3.71058         0.836642     -1.624204      0.698086
      3.61670      3.14397      6.39341        -0.608636      0.316372      0.115882
      3.69135      6.44876      0.25416         0.065088     -0.524606     -0.133539
      5.10842      1.85908      2.21582         0.642051     -2.027725     -0.152284
      2.12588      1.17511      4.93373         1.504507     -0.189213     -1.287856
      5.09863      4.85067      2.11413        -0.721385     -0.948119     -1.717316
      1.96071      4.58446      5.00406        -0.528201      0.836780      0.580896
      3.04916      3.05767      3.11632        -1.101576      0.547500     -0.955221
      1.26731      2.24194      0.92495        -1.734953      1.614510      1.242990
      4.33284      5.58280      4.39802         0.159789     -0.493952      1.131532
 -----------------------------------------------------------------------------------
    total drift:                                0.000739      0.000638     -0.001209


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.78341514 eV

  energy  without entropy=     -175.79656066  energy(sigma->0) =     -175.78779698
 
 d Force =-0.1133174E-01[-0.234E-01, 0.749E-03]  d Energy =-0.1125791E-01-0.738E-04
 d Force = 0.1334835E+01[ 0.118E+01, 0.149E+01]  d Ewald  = 0.1334442E+01 0.392E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.783415  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.456721 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.014
     LOOP+:  cpu time    3.31: real time    3.32


----------------------------------------- Iteration   21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.27: real time    1.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1309805E-01  (-0.2166618E-03)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2552027 magnetization 

 Broyden mixing:
  rms(total) = 0.87694E-02    rms(broyden)= 0.86415E-02
  rms(prec ) = 0.16124E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6570.01355865
  -Hartree energ DENC   =      -912.24223140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80025888
  PAW double counting   =     15422.46202876   -14569.89199865
  entropy T*S    EENTRO =         0.00599639
  eigenvalues    EBANDS =      -255.62144251
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.77033448 eV

  energy without entropy =     -175.77633087  energy(sigma->0) =     -175.77233327


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4476234E-03  (-0.5741823E-03)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2554820 magnetization 

 Broyden mixing:
  rms(total) = 0.11086E-01    rms(broyden)= 0.11078E-01
  rms(prec ) = 0.17996E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3416
  0.3416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6570.01355865
  -Hartree energ DENC   =      -912.18166752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80194048
  PAW double counting   =     15422.72181946   -14570.15616570
  entropy T*S    EENTRO =         0.00599653
  eigenvalues    EBANDS =      -255.67639621
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.77078210 eV

  energy without entropy =     -175.77677863  energy(sigma->0) =     -175.77278095


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: real time    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.66

 eigenvalue-minimisations  :   879
 total energy-change (2. order) : 0.1195071E-03  (-0.1444086E-04)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2554617 magnetization 

 Broyden mixing:
  rms(total) = 0.43230E-02    rms(broyden)= 0.43211E-02
  rms(prec ) = 0.56816E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9595
  1.4687  0.4503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6570.01355865
  -Hartree energ DENC   =      -912.21665170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80012973
  PAW double counting   =     15422.91730805   -14570.35068436
  entropy T*S    EENTRO =         0.00599647
  eigenvalues    EBANDS =      -255.64407314
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.77066259 eV

  energy without entropy =     -175.77665907  energy(sigma->0) =     -175.77266142


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.27: real time    0.27
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.57: real time    0.57

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.5363467E-05  (-0.4125353E-06)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2554617 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6570.01355865
  -Hartree energ DENC   =      -912.22169787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79933819
  PAW double counting   =     15423.24899987   -14570.68322955
  entropy T*S    EENTRO =         0.00599649
  eigenvalues    EBANDS =      -255.63895979
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.77065723 eV

  energy without entropy =     -175.77665372  energy(sigma->0) =     -175.77265606


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4359       2 -36.3933       3 -36.8604       4 -36.4854       5 -33.6961
       6 -33.7408       7 -33.6551       8 -33.9543       9 -34.5163      10 -35.0913
      11 -34.6506      12 -34.4586      13 -39.1617      14 -38.8787      15 -38.7616
      16 -38.5578
 
 
 
 E-fermi :   6.5105     XC(G=0): -12.6514     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3817      2.00000
      2     -24.3513      2.00000
      3     -24.3174      2.00000
      4     -24.3050      2.00000
      5     -24.2610      2.00000
      6     -24.2518      2.00000
      7     -24.1425      2.00000
      8     -24.1149      2.00000
      9     -24.1019      2.00000
     10     -24.0058      2.00000
     11     -23.9683      2.00000
     12     -23.9186      2.00000
     13      -1.3677      2.00000
     14       1.2251      2.00000
     15       1.4169      2.00000
     16       1.5394      2.00000
     17       1.7448      2.00000
     18       1.7750      2.00000
     19       1.8557      2.00000
     20       2.0076      2.00000
     21       2.2222      2.00000
     22       2.3332      2.00000
     23       2.4614      2.00000
     24       2.6417      2.00000
     25       2.7144      2.00000
     26       2.7947      2.00000
     27       2.9200      2.00000
     28       3.1562      2.00000
     29       3.2516      2.00000
     30       3.3002      2.00000
     31       3.5016      2.00000
     32       3.5638      2.00000
     33       3.6432      2.00000
     34       3.7225      2.00000
     35       3.8950      2.00000
     36       3.9201      2.00000
     37       4.0299      2.00000
     38       4.1068      2.00000
     39       4.1901      2.00000
     40       4.3136      2.00000
     41       4.3875      2.00000
     42       4.6054      2.00000
     43       4.6511      2.00000
     44       4.7372      2.00000
     45       4.8277      2.00000
     46       5.0291      2.00000
     47       5.1643      2.00000
     48       5.2869      2.00000
     49       5.4169      2.00000
     50       5.4454      2.00000
     51       5.6659      2.00000
     52       5.8056      2.00000
     53       5.8710      2.00000
     54       5.9905      2.00000
     55       6.1139      2.00000
     56       6.4235      2.00000
     57       6.9056     -0.00000
     58       6.9892     -0.00000
     59       7.1331     -0.00000
     60       7.3004     -0.00000
     61       7.4359     -0.00000
     62       7.5364     -0.00000
     63       7.6096     -0.00000
     64       7.6673     -0.00000
     65       7.7330     -0.00000
     66       7.9362     -0.00000
     67       8.0980     -0.00000
     68       8.2591     -0.00000
     69       8.2958     -0.00000
     70       8.3779     -0.00000
     71       8.5472     -0.00000
     72       8.6777     -0.00000
     73       8.8381     -0.00000
     74       9.1260     -0.00000
     75       9.2057     -0.00000
     76       9.3349      0.00000
     77       9.3693      0.00000
     78       9.4541      0.00000
     79       9.5253      0.00000
     80       9.6248      0.00000
     81       9.7689      0.00000
     82       9.8011      0.00000
     83       9.9598      0.00000
     84      10.0541      0.00000
     85      10.1415      0.00000
     86      10.2385      0.00000
     87      10.3801      0.00000
     88      10.4630      0.00000
     89      10.6990      0.00000
     90      10.7684      0.00000
     91      10.9169      0.00000
     92      11.0545      0.00000
     93      11.1397      0.00000
     94      11.2267      0.00000
     95      11.3553      0.00000
     96      11.4072      0.00000
     97      11.4360      0.00000
     98      11.6701      0.00000
     99      12.0048      0.00000
    100      12.0289      0.00000
    101      12.1525      0.00000
    102      12.4784      0.00000
    103      12.5352      0.00000
    104      13.0170      0.00000
    105      13.1322      0.00000
    106      14.9000      0.00000
    107      15.2299      0.00000
    108      15.7671      0.00000
    109      16.0214      0.00000
    110      16.1564      0.00000
    111      16.7643      0.00000
    112      16.9441      0.00000
    113      17.2532      0.00000
    114      17.4955      0.00000
    115      17.7415      0.00000
    116      17.8772      0.00000
    117      18.1324      0.00000
    118      18.3759      0.00000
    119      18.6556      0.00000
    120      19.0309      0.00000
    121      19.2991      0.00000
    122      19.5180      0.00000
    123      19.5346      0.00000
    124      19.7481      0.00000
    125      19.9639      0.00000
    126      20.2835      0.00000
    127      20.3626      0.00000
    128      20.4798      0.00000
    129      20.5490      0.00000
    130      20.6084      0.00000
    131      20.7810      0.00000
    132      20.8268      0.00000
    133      21.0984      0.00000
    134      21.2577      0.00000
    135      21.5912      0.00000
    136      21.7973      0.00000
    137      22.1436      0.00000
    138      22.2637      0.00000
    139      22.3373      0.00000
    140      22.6364      0.00000
    141      22.7032      0.00000
    142      22.9664      0.00000
    143      23.1594      0.00000
    144      23.2605      0.00000
    145      23.3679      0.00000
    146      23.6530      0.00000
    147      23.8829      0.00000
    148      24.0211      0.00000
    149      24.3052      0.00000
    150      24.3436      0.00000
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    272      42.0053      0.00000
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    274      42.0837      0.00000
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    444      63.2132      0.00000
    445      63.2738      0.00000
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    447      63.5716      0.00000
    448      63.7319      0.00000
    449      63.8417      0.00000
    450      64.0159      0.00000
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    454      64.4022      0.00000
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    478      68.0997      0.00000
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    481      68.6602      0.00000
    482      68.9221      0.00000
    483      69.1030      0.00000
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    485      69.4557      0.00000
    486      69.5469      0.00000
    487      69.7547      0.00000
    488      69.8990      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.198   0.003  -0.000  -0.009  -0.001  -7.424   0.003  -0.000
  0.003  -7.217   0.009  -0.000  -0.003   0.003  -7.443   0.009
 -0.000   0.009  -7.244   0.003   0.006  -0.000   0.009  -7.470
 -0.009  -0.000   0.003  -7.222   0.008  -0.009  -0.000   0.003
 -0.001  -0.003   0.006   0.008  -7.229  -0.001  -0.003   0.006
 -7.424   0.003  -0.000  -0.009  -0.001  -7.640   0.003  -0.000
  0.003  -7.443   0.009  -0.000  -0.003   0.003  -7.658   0.009
 -0.000   0.009  -7.470   0.003   0.006  -0.000   0.009  -7.685
 -0.009  -0.000   0.003  -7.447   0.008  -0.009  -0.000   0.003
 -0.001  -0.003   0.006   0.008  -7.455  -0.001  -0.003   0.006
  0.001   0.003   0.008  -0.003   0.003   0.001   0.003   0.008
  0.002   0.007   0.018  -0.006   0.007   0.002   0.007   0.018
 -0.010   0.019   0.009  -0.011   0.016  -0.010   0.020   0.009
 -0.011  -0.016   0.003  -0.006   0.001  -0.012  -0.016   0.003
 -0.015  -0.011   0.011   0.022  -0.014  -0.015  -0.012   0.011
 -0.012   0.027   0.013  -0.014   0.023  -0.012   0.027   0.013
 -0.014  -0.022   0.007  -0.007   0.001  -0.014  -0.022   0.007
 -0.020  -0.014   0.013   0.029  -0.018  -0.020  -0.014   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.129   0.004   0.201  -0.119  -0.169  -2.891   0.059  -0.236   0.038   0.181  -0.070  -0.013  -0.015   0.015   0.005   0.006
  0.004   1.997  -0.225  -0.292   0.096   0.049  -2.771   0.348   0.293  -0.134  -0.126  -0.002  -0.078   0.026  -0.020   0.007
  0.201  -0.225   2.253  -0.082  -0.005  -0.217   0.337  -3.255   0.096  -0.030  -0.006  -0.009  -0.048  -0.074  -0.010   0.005
 -0.119  -0.292  -0.082   1.893  -0.138   0.033   0.293   0.098  -2.567   0.147   0.163  -0.000  -0.017  -0.037  -0.113   0.000
 -0.169   0.096  -0.005  -0.138   2.455   0.178  -0.125  -0.033   0.140  -3.528   0.072  -0.002  -0.021  -0.011  -0.022  -0.000
 -2.891   0.049  -0.217   0.033   0.178   4.859  -0.169   0.287  -0.085  -0.220  -0.053   0.008  -0.024  -0.022  -0.064  -0.004
  0.059  -2.771   0.337   0.293  -0.125  -0.169   4.598  -0.371  -0.322   0.141  -0.059   0.002   0.061  -0.071  -0.023   0.002
 -0.236   0.348  -3.255   0.098  -0.033   0.287  -0.371   4.962  -0.109   0.097  -0.123   0.014   0.049   0.082   0.021  -0.003
  0.038   0.293   0.096  -2.567   0.140  -0.085  -0.322  -0.109   4.275  -0.124  -0.261  -0.002  -0.021   0.073   0.184  -0.003
  0.181  -0.134  -0.030   0.147  -3.528  -0.220   0.141   0.097  -0.124   5.295  -0.118   0.005  -0.034   0.043   0.028   0.008
 -0.070  -0.126  -0.006   0.163   0.072  -0.053  -0.059  -0.123  -0.261  -0.118   1.938  -0.091  -0.046   0.036   0.029   0.002
 -0.013  -0.002  -0.009  -0.000  -0.002   0.008   0.002   0.014  -0.002   0.005  -0.091   0.006   0.003  -0.002  -0.000  -0.000
 -0.015  -0.078  -0.048  -0.017  -0.021  -0.024   0.061   0.049  -0.021  -0.034  -0.046   0.003   0.255   0.003  -0.003  -0.029
  0.015   0.026  -0.074  -0.037  -0.011  -0.022  -0.071   0.082   0.073   0.043   0.036  -0.002   0.003   0.245   0.015  -0.001
  0.005  -0.020  -0.010  -0.113  -0.022  -0.064  -0.023   0.021   0.184   0.028   0.029  -0.000  -0.003   0.015   0.244  -0.000
  0.006   0.007   0.005   0.000  -0.000  -0.004   0.002  -0.003  -0.003   0.008   0.002  -0.000  -0.029  -0.001  -0.000   0.003
 -0.004  -0.002   0.009   0.009   0.001  -0.002   0.003  -0.012  -0.012  -0.003   0.001   0.000  -0.001  -0.028  -0.001   0.000
  0.001   0.001  -0.002   0.013   0.006   0.001  -0.003   0.003  -0.011  -0.009  -0.004   0.000   0.000  -0.002  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.505E+02 -.206E+01 0.165E+02   -.499E+02 0.274E+01 -.169E+02   -.353E+00 0.156E+01 0.137E+01   -.460E-02 -.502E-02 -.816E-02
   0.232E+02 0.431E+02 -.262E+02   -.230E+02 -.451E+02 0.240E+02   0.223E-01 0.533E+00 0.861E+00   -.819E-02 -.453E-04 -.707E-02
   -.467E+02 0.344E+02 0.272E+01   0.455E+02 -.376E+02 -.384E+01   0.269E+01 0.417E+00 0.175E+01   0.119E-01 0.182E-01 0.109E-01
   -.816E+02 -.441E+02 -.541E+01   0.825E+02 0.483E+02 0.769E+01   -.140E+01 -.917E+00 -.277E+01   -.553E-02 0.168E-01 0.180E-01
   0.697E+01 -.277E+02 -.312E+02   -.651E+01 0.260E+02 0.327E+02   -.509E+00 0.147E+01 -.441E+00   0.469E-02 0.279E-01 -.308E-01
   0.195E+02 -.742E+02 0.250E+02   -.203E+02 0.752E+02 -.247E+02   0.923E+00 0.447E+00 -.742E+00   0.353E-01 0.472E-01 0.232E-01
   0.711E+01 0.753E+02 0.255E+02   -.427E+01 -.753E+02 -.235E+02   -.191E+01 -.166E+01 -.127E+01   -.387E-04 -.387E-01 0.253E-01
   0.903E-01 0.202E+02 -.306E+02   -.173E+01 -.190E+02 0.317E+02   0.106E+01 -.845E+00 -.115E+01   0.127E-01 -.445E-01 -.232E-01
   -.251E+01 -.603E+01 -.156E+02   0.303E+01 0.593E+01 0.142E+02   -.503E+00 -.560E+00 0.134E+01   -.464E-02 0.163E-01 -.399E-02
   0.482E+02 0.216E+02 0.166E+02   -.473E+02 -.226E+02 -.173E+02   -.132E+00 -.969E+00 0.495E+00   -.125E-01 -.944E-02 0.760E-02
   -.558E+02 -.238E+02 0.203E+02   0.569E+02 0.237E+02 -.203E+02   0.370E+00 -.331E-01 -.120E+01   0.293E-02 -.342E-03 -.123E-01
   0.652E+02 -.292E+00 0.304E+02   -.656E+02 -.341E-01 -.304E+02   -.426E+00 -.490E+00 -.183E+01   -.771E-02 0.638E-02 0.131E-02
   -.470E+02 -.309E+01 -.261E+01   0.477E+02 0.349E+01 0.260E+01   -.120E+01 0.452E+00 0.700E+00   0.496E-02 0.592E-02 -.926E-02
   -.302E+02 0.334E+02 -.158E+01   0.280E+02 -.331E+02 0.881E+00   0.106E+01 0.349E+00 -.305E+00   0.111E-03 -.256E-01 0.121E-01
   -.818E+01 -.261E+02 -.287E+02   0.922E+01 0.274E+02 0.297E+02   -.279E+01 0.389E+00 0.284E+00   0.109E-01 -.218E-01 -.650E-02
   0.534E+02 -.203E+02 0.751E+01   -.542E+02 0.200E+02 -.648E+01   0.890E+00 -.223E+00 0.235E+00   -.652E-02 0.218E-01 -.307E-02
 -----------------------------------------------------------------------------------------------
   0.217E+01 0.585E-01 0.268E+01   -.355E-13 -.533E-13 0.187E-13   -.220E+01 -.731E-01 -.268E+01   0.338E-01 0.150E-01 -.595E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.40778      1.61551      5.45881         0.214510      2.237253      0.891784
      5.98019      4.35839      6.22355         0.202801     -1.407486     -1.340811
      1.65078      4.65082      1.61664         1.567022     -2.836324      0.634725
      2.69788      0.07326      2.48766        -0.517426      3.248594     -0.478624
      0.44493      0.08464      0.26057        -0.044577     -0.231330      1.020928
      0.28882      6.37489      3.51061         0.124822      1.496201     -0.349532
      0.01065      3.34425      3.70653         0.932946     -1.648984      0.715519
      3.61789      3.14736      6.39864        -0.563952      0.289785     -0.006996
      3.69455      6.45841      0.25471         0.014707     -0.641992     -0.088468
      5.10396      1.85184      2.21219         0.691670     -2.054822     -0.141406
      2.12815      1.17861      4.93227         1.477161     -0.145533     -1.170886
      5.09953      4.84520      2.11688        -0.850994     -0.810363     -1.829186
      1.95955      4.58092      4.99895        -0.487487      0.858649      0.671944
      3.05023      3.05491      3.11797        -1.153914      0.557434     -0.992184
      1.26118      2.24537      0.92805        -1.735478      1.612256      1.194012
      4.33343      5.58385      4.39675         0.128122     -0.522965      1.265617
 -----------------------------------------------------------------------------------
    total drift:                               -0.000067      0.000374     -0.003565


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.77065723 eV

  energy  without entropy=     -175.77665372  energy(sigma->0) =     -175.77265606
 
 d Force =-0.1491331E-01[-0.268E-01,-0.298E-02]  d Energy =-0.1275791E-01-0.216E-02
 d Force = 0.1289139E+01[ 0.114E+01, 0.144E+01]  d Ewald  = 0.1288744E+01 0.395E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.770657  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.443963 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.023
     LOOP+:  cpu time    3.96: real time    3.98


----------------------------------------- Iteration   22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.22: real time    1.22
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1585012E-01  (-0.1882658E-03)
 number of electron     112.0000031 magnetization 
 augmentation part       25.2544531 magnetization 

 Broyden mixing:
  rms(total) = 0.20569E-01    rms(broyden)= 0.20254E-01
  rms(prec ) = 0.40975E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6571.27165983
  -Hartree energ DENC   =      -911.06013569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79595566
  PAW double counting   =     15420.42093679   -14567.85700329
  entropy T*S    EENTRO =         0.00599710
  eigenvalues    EBANDS =      -255.52812236
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.75481248 eV

  energy without entropy =     -175.76080958  energy(sigma->0) =     -175.75681151


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2220752E-03  (-0.5155443E-03)
 number of electron     112.0000030 magnetization 
 augmentation part       25.2554378 magnetization 

 Broyden mixing:
  rms(total) = 0.27648E-01    rms(broyden)= 0.27626E-01
  rms(prec ) = 0.47296E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3295
  0.3295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6571.27165983
  -Hartree energ DENC   =      -911.09314685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79573648
  PAW double counting   =     15418.94406424   -14566.37633664
  entropy T*S    EENTRO =         0.00599663
  eigenvalues    EBANDS =      -255.49934609
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.75503455 eV

  energy without entropy =     -175.76103118  energy(sigma->0) =     -175.75703343


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.68

 eigenvalue-minimisations  :   949
 total energy-change (2. order) : 0.8138652E-03  (-0.1296569E-04)
 number of electron     112.0000031 magnetization 
 augmentation part       25.2541701 magnetization 

 Broyden mixing:
  rms(total) = 0.91652E-02    rms(broyden)= 0.91595E-02
  rms(prec ) = 0.12527E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0396
  1.6235  0.4558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6571.27165983
  -Hartree energ DENC   =      -911.06861614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.79804895
  PAW double counting   =     15418.30202324   -14565.73434887
  entropy T*S    EENTRO =         0.00599681
  eigenvalues    EBANDS =      -255.52069742
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.75422069 eV

  energy without entropy =     -175.76021750  energy(sigma->0) =     -175.75621962


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.29: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.60

 eigenvalue-minimisations  :   707
 total energy-change (2. order) : 0.3331853E-04  (-0.1132356E-05)
 number of electron     112.0000031 magnetization 
 augmentation part       25.2541701 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6571.27165983
  -Hartree energ DENC   =      -911.04044370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80033389
  PAW double counting   =     15418.39947750   -14565.83059044
  entropy T*S    EENTRO =         0.00599677
  eigenvalues    EBANDS =      -255.54776424
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.75418737 eV

  energy without entropy =     -175.76018414  energy(sigma->0) =     -175.75618629


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4390       2 -36.3974       3 -36.8649       4 -36.4912       5 -33.6921
       6 -33.7399       7 -33.6480       8 -33.9713       9 -34.5234      10 -35.0631
      11 -34.6545      12 -34.4446      13 -39.1741      14 -38.8775      15 -38.7553
      16 -38.5573
 
 
 
 E-fermi :   6.5031     XC(G=0): -12.6518     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3840      2.00000
      2     -24.3587      2.00000
      3     -24.3279      2.00000
      4     -24.3019      2.00000
      5     -24.2609      2.00000
      6     -24.2570      2.00000
      7     -24.1420      2.00000
      8     -24.1119      2.00000
      9     -24.1038      2.00000
     10     -24.0022      2.00000
     11     -23.9609      2.00000
     12     -23.9181      2.00000
     13      -1.3685      2.00000
     14       1.2234      2.00000
     15       1.4157      2.00000
     16       1.5377      2.00000
     17       1.7421      2.00000
     18       1.7776      2.00000
     19       1.8549      2.00000
     20       2.0088      2.00000
     21       2.2255      2.00000
     22       2.3344      2.00000
     23       2.4627      2.00000
     24       2.6416      2.00000
     25       2.7155      2.00000
     26       2.8055      2.00000
     27       2.9194      2.00000
     28       3.1564      2.00000
     29       3.2450      2.00000
     30       3.2968      2.00000
     31       3.5114      2.00000
     32       3.5639      2.00000
     33       3.6421      2.00000
     34       3.7238      2.00000
     35       3.8906      2.00000
     36       3.9150      2.00000
     37       4.0202      2.00000
     38       4.0966      2.00000
     39       4.1904      2.00000
     40       4.3112      2.00000
     41       4.3905      2.00000
     42       4.6102      2.00000
     43       4.6608      2.00000
     44       4.7351      2.00000
     45       4.8337      2.00000
     46       5.0297      2.00000
     47       5.1776      2.00000
     48       5.3002      2.00000
     49       5.4225      2.00000
     50       5.4532      2.00000
     51       5.6757      2.00000
     52       5.8059      2.00000
     53       5.8699      2.00000
     54       5.9950      2.00000
     55       6.1197      2.00000
     56       6.4160      2.00000
     57       6.9019     -0.00000
     58       6.9931     -0.00000
     59       7.1380     -0.00000
     60       7.2968     -0.00000
     61       7.4496     -0.00000
     62       7.5292     -0.00000
     63       7.6045     -0.00000
     64       7.6602     -0.00000
     65       7.7340     -0.00000
     66       7.9435     -0.00000
     67       8.0999     -0.00000
     68       8.2544     -0.00000
     69       8.2935     -0.00000
     70       8.3686     -0.00000
     71       8.5507     -0.00000
     72       8.6579     -0.00000
     73       8.8523     -0.00000
     74       9.1298     -0.00000
     75       9.1976     -0.00000
     76       9.3325      0.00000
     77       9.3654      0.00000
     78       9.4517      0.00000
     79       9.5290      0.00000
     80       9.6193      0.00000
     81       9.7751      0.00000
     82       9.7968      0.00000
     83       9.9382      0.00000
     84      10.0766      0.00000
     85      10.1362      0.00000
     86      10.2332      0.00000
     87      10.3668      0.00000
     88      10.4624      0.00000
     89      10.7056      0.00000
     90      10.7715      0.00000
     91      10.9139      0.00000
     92      11.0563      0.00000
     93      11.1474      0.00000
     94      11.2204      0.00000
     95      11.3655      0.00000
     96      11.4102      0.00000
     97      11.4322      0.00000
     98      11.6764      0.00000
     99      11.9920      0.00000
    100      12.0222      0.00000
    101      12.1330      0.00000
    102      12.4720      0.00000
    103      12.5305      0.00000
    104      13.0197      0.00000
    105      13.1392      0.00000
    106      14.8715      0.00000
    107      15.2294      0.00000
    108      15.7776      0.00000
    109      16.0215      0.00000
    110      16.1725      0.00000
    111      16.7681      0.00000
    112      16.9544      0.00000
    113      17.2598      0.00000
    114      17.4948      0.00000
    115      17.7324      0.00000
    116      17.8822      0.00000
    117      18.1311      0.00000
    118      18.3828      0.00000
    119      18.6719      0.00000
    120      19.0359      0.00000
    121      19.3228      0.00000
    122      19.5160      0.00000
    123      19.5337      0.00000
    124      19.7389      0.00000
    125      19.9943      0.00000
    126      20.2966      0.00000
    127      20.3583      0.00000
    128      20.4765      0.00000
    129      20.5392      0.00000
    130      20.6251      0.00000
    131      20.7676      0.00000
    132      20.8262      0.00000
    133      21.0936      0.00000
    134      21.2625      0.00000
    135      21.5934      0.00000
    136      21.8025      0.00000
    137      22.1490      0.00000
    138      22.2741      0.00000
    139      22.3325      0.00000
    140      22.6420      0.00000
    141      22.7118      0.00000
    142      22.9721      0.00000
    143      23.1469      0.00000
    144      23.2518      0.00000
    145      23.3424      0.00000
    146      23.6361      0.00000
    147      23.8679      0.00000
    148      24.0152      0.00000
    149      24.2968      0.00000
    150      24.3498      0.00000
    151      24.5108      0.00000
    152      24.7162      0.00000
    153      24.9603      0.00000
    154      25.2328      0.00000
    155      25.4406      0.00000
    156      25.6856      0.00000
    157      25.8769      0.00000
    158      25.9838      0.00000
    159      26.1224      0.00000
    160      26.2500      0.00000
    161      26.5014      0.00000
    162      26.7044      0.00000
    163      27.0367      0.00000
    164      27.1464      0.00000
    165      27.4550      0.00000
    166      27.4815      0.00000
    167      27.7393      0.00000
    168      28.0100      0.00000
    169      28.1513      0.00000
    170      28.3616      0.00000
    171      28.5109      0.00000
    172      28.7546      0.00000
    173      28.9895      0.00000
    174      29.0644      0.00000
    175      29.4307      0.00000
    176      29.4935      0.00000
    177      29.7044      0.00000
    178      29.9582      0.00000
    179      30.1300      0.00000
    180      30.3193      0.00000
    181      30.4973      0.00000
    182      30.5733      0.00000
    183      30.8732      0.00000
    184      31.0866      0.00000
    185      31.1420      0.00000
    186      31.4500      0.00000
    187      31.6471      0.00000
    188      31.7920      0.00000
    189      32.0800      0.00000
    190      32.1774      0.00000
    191      32.2399      0.00000
    192      32.6753      0.00000
    193      32.7381      0.00000
    194      32.9627      0.00000
    195      33.0478      0.00000
    196      33.1919      0.00000
    197      33.3485      0.00000
    198      33.4788      0.00000
    199      33.4965      0.00000
    200      33.5562      0.00000
    201      33.7966      0.00000
    202      33.9912      0.00000
    203      34.0136      0.00000
    204      34.0862      0.00000
    205      34.1385      0.00000
    206      34.3769      0.00000
    207      34.5095      0.00000
    208      34.5652      0.00000
    209      34.5843      0.00000
    210      34.6873      0.00000
    211      34.9236      0.00000
    212      35.1244      0.00000
    213      35.3511      0.00000
    214      35.4779      0.00000
    215      35.6048      0.00000
    216      35.7566      0.00000
    217      35.9073      0.00000
    218      35.9898      0.00000
    219      36.1481      0.00000
    220      36.3989      0.00000
    221      36.5897      0.00000
    222      36.8109      0.00000
    223      37.0238      0.00000
    224      37.1085      0.00000
    225      37.3017      0.00000
    226      37.3242      0.00000
    227      37.5429      0.00000
    228      37.6224      0.00000
    229      37.7613      0.00000
    230      37.8658      0.00000
    231      37.9124      0.00000
    232      38.2268      0.00000
    233      38.3076      0.00000
    234      38.6121      0.00000
    235      38.6437      0.00000
    236      38.7348      0.00000
    237      38.8592      0.00000
    238      38.8708      0.00000
    239      39.0609      0.00000
    240      39.1859      0.00000
    241      39.3305      0.00000
    242      39.4748      0.00000
    243      39.6686      0.00000
    244      39.7428      0.00000
    245      39.9419      0.00000
    246      40.0276      0.00000
    247      40.1333      0.00000
    248      40.3698      0.00000
    249      40.4894      0.00000
    250      40.6110      0.00000
    251      40.7918      0.00000
    252      40.9459      0.00000
    253      41.0835      0.00000
    254      41.1270      0.00000
    255      41.2741      0.00000
    256      41.3480      0.00000
    257      41.4207      0.00000
    258      41.4731      0.00000
    259      41.5276      0.00000
    260      41.5571      0.00000
    261      41.6633      0.00000
    262      41.7125      0.00000
    263      41.7246      0.00000
    264      41.7631      0.00000
    265      41.7846      0.00000
    266      41.8149      0.00000
    267      41.8303      0.00000
    268      41.8736      0.00000
    269      41.8874      0.00000
    270      41.9184      0.00000
    271      41.9779      0.00000
    272      42.0118      0.00000
    273      42.0294      0.00000
    274      42.0915      0.00000
    275      42.0960      0.00000
    276      42.1330      0.00000
    277      42.1820      0.00000
    278      42.2172      0.00000
    279      42.2344      0.00000
    280      42.3122      0.00000
    281      42.3261      0.00000
    282      42.3571      0.00000
    283      42.3961      0.00000
    284      42.4243      0.00000
    285      42.4302      0.00000
    286      42.4628      0.00000
    287      42.5255      0.00000
    288      42.5489      0.00000
    289      42.6447      0.00000
    290      42.7603      0.00000
    291      42.9637      0.00000
    292      43.1141      0.00000
    293      43.1643      0.00000
    294      43.2772      0.00000
    295      43.3559      0.00000
    296      43.6957      0.00000
    297      43.7343      0.00000
    298      43.8657      0.00000
    299      44.0086      0.00000
    300      44.0673      0.00000
    301      44.4268      0.00000
    302      44.4453      0.00000
    303      44.6874      0.00000
    304      44.7700      0.00000
    305      44.9766      0.00000
    306      45.1267      0.00000
    307      45.2213      0.00000
    308      45.3704      0.00000
    309      45.5865      0.00000
    310      45.8000      0.00000
    311      46.0783      0.00000
    312      46.1748      0.00000
    313      46.4114      0.00000
    314      46.4413      0.00000
    315      46.6194      0.00000
    316      46.7454      0.00000
    317      46.8548      0.00000
    318      46.8888      0.00000
    319      46.8964      0.00000
    320      47.0540      0.00000
    321      47.1821      0.00000
    322      47.2284      0.00000
    323      47.4215      0.00000
    324      47.4617      0.00000
    325      47.5232      0.00000
    326      47.5645      0.00000
    327      47.6482      0.00000
    328      47.6703      0.00000
    329      47.7949      0.00000
    330      47.8192      0.00000
    331      47.8269      0.00000
    332      47.8458      0.00000
    333      47.9681      0.00000
    334      48.0899      0.00000
    335      48.1200      0.00000
    336      48.3217      0.00000
    337      48.4525      0.00000
    338      48.5281      0.00000
    339      48.6061      0.00000
    340      48.7672      0.00000
    341      48.9445      0.00000
    342      49.0661      0.00000
    343      49.2087      0.00000
    344      49.4039      0.00000
    345      49.4964      0.00000
    346      49.6485      0.00000
    347      49.9918      0.00000
    348      50.1507      0.00000
    349      50.1960      0.00000
    350      50.3492      0.00000
    351      50.5629      0.00000
    352      50.6956      0.00000
    353      50.7861      0.00000
    354      50.8579      0.00000
    355      51.0387      0.00000
    356      51.3275      0.00000
    357      51.3806      0.00000
    358      51.5684      0.00000
    359      51.6782      0.00000
    360      51.7619      0.00000
    361      51.9993      0.00000
    362      52.1553      0.00000
    363      52.4486      0.00000
    364      52.5066      0.00000
    365      52.5885      0.00000
    366      52.8221      0.00000
    367      52.8715      0.00000
    368      52.9416      0.00000
    369      53.1382      0.00000
    370      53.2653      0.00000
    371      53.3923      0.00000
    372      53.5013      0.00000
    373      53.5873      0.00000
    374      53.8401      0.00000
    375      53.8771      0.00000
    376      53.9671      0.00000
    377      54.0663      0.00000
    378      54.1894      0.00000
    379      54.3854      0.00000
    380      54.5146      0.00000
    381      54.6281      0.00000
    382      54.8203      0.00000
    383      54.9675      0.00000
    384      55.1460      0.00000
    385      55.3936      0.00000
    386      55.5348      0.00000
    387      55.6714      0.00000
    388      55.7142      0.00000
    389      55.8262      0.00000
    390      55.9717      0.00000
    391      56.0545      0.00000
    392      56.3426      0.00000
    393      56.4472      0.00000
    394      56.5131      0.00000
    395      56.6402      0.00000
    396      56.8500      0.00000
    397      56.9970      0.00000
    398      57.0467      0.00000
    399      57.1455      0.00000
    400      57.3043      0.00000
    401      57.5341      0.00000
    402      57.5724      0.00000
    403      57.6348      0.00000
    404      57.7672      0.00000
    405      57.8337      0.00000
    406      57.9163      0.00000
    407      58.1048      0.00000
    408      58.5075      0.00000
    409      58.6206      0.00000
    410      58.7019      0.00000
    411      58.8450      0.00000
    412      58.8895      0.00000
    413      58.9882      0.00000
    414      59.0826      0.00000
    415      59.2259      0.00000
    416      59.3552      0.00000
    417      59.4704      0.00000
    418      59.6583      0.00000
    419      59.8260      0.00000
    420      59.9509      0.00000
    421      60.0042      0.00000
    422      60.2166      0.00000
    423      60.3931      0.00000
    424      60.6568      0.00000
    425      60.6789      0.00000
    426      60.9259      0.00000
    427      60.9744      0.00000
    428      61.1640      0.00000
    429      61.2319      0.00000
    430      61.4485      0.00000
    431      61.4998      0.00000
    432      61.7725      0.00000
    433      61.8814      0.00000
    434      62.0617      0.00000
    435      62.1257      0.00000
    436      62.2039      0.00000
    437      62.3245      0.00000
    438      62.4193      0.00000
    439      62.4546      0.00000
    440      62.5730      0.00000
    441      62.7037      0.00000
    442      62.8026      0.00000
    443      62.9773      0.00000
    444      63.1764      0.00000
    445      63.2731      0.00000
    446      63.4198      0.00000
    447      63.5614      0.00000
    448      63.7256      0.00000
    449      63.8409      0.00000
    450      63.9953      0.00000
    451      64.1150      0.00000
    452      64.2799      0.00000
    453      64.3428      0.00000
    454      64.4087      0.00000
    455      64.5711      0.00000
    456      64.6724      0.00000
    457      64.7948      0.00000
    458      64.9563      0.00000
    459      65.0613      0.00000
    460      65.1616      0.00000
    461      65.3800      0.00000
    462      65.4305      0.00000
    463      65.5201      0.00000
    464      65.6533      0.00000
    465      65.8095      0.00000
    466      66.0076      0.00000
    467      66.1446      0.00000
    468      66.3647      0.00000
    469      66.4755      0.00000
    470      66.5954      0.00000
    471      66.8462      0.00000
    472      67.0199      0.00000
    473      67.2163      0.00000
    474      67.3782      0.00000
    475      67.4104      0.00000
    476      67.6271      0.00000
    477      67.9897      0.00000
    478      68.1024      0.00000
    479      68.2587      0.00000
    480      68.5255      0.00000
    481      68.7006      0.00000
    482      68.8857      0.00000
    483      69.1179      0.00000
    484      69.2634      0.00000
    485      69.4649      0.00000
    486      69.6155      0.00000
    487      69.8040      0.00000
    488      69.9705      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.198   0.004  -0.000  -0.010  -0.000  -7.424   0.004  -0.000
  0.004  -7.217   0.009  -0.001  -0.003   0.004  -7.443   0.009
 -0.000   0.009  -7.245   0.003   0.006  -0.000   0.009  -7.470
 -0.010  -0.001   0.003  -7.222   0.008  -0.010  -0.001   0.003
 -0.000  -0.003   0.006   0.008  -7.229  -0.000  -0.003   0.006
 -7.424   0.004  -0.000  -0.010  -0.000  -7.640   0.003  -0.000
  0.004  -7.443   0.009  -0.001  -0.003   0.003  -7.659   0.009
 -0.000   0.009  -7.470   0.003   0.006  -0.000   0.009  -7.686
 -0.010  -0.001   0.003  -7.448   0.008  -0.009  -0.001   0.003
 -0.000  -0.003   0.006   0.008  -7.455  -0.000  -0.003   0.006
  0.001   0.003   0.009  -0.003   0.003   0.001   0.003   0.009
  0.002   0.008   0.019  -0.006   0.007   0.002   0.008   0.019
 -0.006   0.019   0.011  -0.011   0.019  -0.006   0.019   0.011
 -0.011  -0.019   0.003  -0.002   0.001  -0.012  -0.019   0.002
 -0.019  -0.011   0.009   0.021  -0.012  -0.019  -0.012   0.009
 -0.007   0.026   0.015  -0.013   0.027  -0.007   0.026   0.015
 -0.013  -0.026   0.006  -0.003   0.001  -0.014  -0.027   0.006
 -0.026  -0.013   0.010   0.028  -0.014  -0.026  -0.014   0.011
 total augmentation occupancy for first ion, spin component:           1
  2.133   0.050   0.194  -0.164  -0.171  -2.891   0.013  -0.231   0.079   0.184  -0.072  -0.013  -0.020   0.015   0.011   0.007
  0.050   2.028  -0.229  -0.299   0.119   0.004  -2.803   0.354   0.294  -0.163  -0.120  -0.004  -0.080   0.032  -0.018   0.008
  0.194  -0.229   2.260  -0.087  -0.002  -0.213   0.342  -3.267   0.096  -0.033  -0.011  -0.009  -0.050  -0.075  -0.005   0.005
 -0.164  -0.299  -0.087   1.903  -0.123   0.073   0.294   0.098  -2.583   0.130   0.161   0.001  -0.018  -0.045  -0.114   0.000
 -0.171   0.119  -0.002  -0.123   2.453   0.181  -0.155  -0.035   0.123  -3.526   0.068  -0.002  -0.028  -0.010  -0.029  -0.000
 -2.891   0.004  -0.213   0.073   0.181   4.852  -0.120   0.281  -0.126  -0.218  -0.051   0.008  -0.020  -0.021  -0.071  -0.003
  0.013  -2.803   0.342   0.294  -0.155  -0.120   4.632  -0.378  -0.321   0.180  -0.071   0.003   0.063  -0.079  -0.023   0.001
 -0.231   0.354  -3.267   0.098  -0.035   0.281  -0.378   4.976  -0.102   0.097  -0.116   0.014   0.051   0.084   0.016  -0.003
  0.079   0.294   0.096  -2.583   0.123  -0.126  -0.321  -0.102   4.296  -0.106  -0.253  -0.003  -0.023   0.081   0.186  -0.002
  0.184  -0.163  -0.033   0.130  -3.526  -0.218   0.180   0.097  -0.106   5.291  -0.115   0.005  -0.025   0.042   0.038   0.008
 -0.072  -0.120  -0.011   0.161   0.068  -0.051  -0.071  -0.116  -0.253  -0.115   1.943  -0.091  -0.048   0.038   0.030   0.002
 -0.013  -0.004  -0.009   0.001  -0.002   0.008   0.003   0.014  -0.003   0.005  -0.091   0.006   0.003  -0.002  -0.000  -0.000
 -0.020  -0.080  -0.050  -0.018  -0.028  -0.020   0.063   0.051  -0.023  -0.025  -0.048   0.003   0.256   0.003  -0.004  -0.029
  0.015   0.032  -0.075  -0.045  -0.010  -0.021  -0.079   0.084   0.081   0.042   0.038  -0.002   0.003   0.246   0.015  -0.001
  0.011  -0.018  -0.005  -0.114  -0.029  -0.071  -0.023   0.016   0.186   0.038   0.030  -0.000  -0.004   0.015   0.244  -0.000
  0.007   0.008   0.005   0.000  -0.000  -0.003   0.001  -0.003  -0.002   0.008   0.002  -0.000  -0.029  -0.001  -0.000   0.003
 -0.004  -0.003   0.009   0.009   0.001  -0.002   0.002  -0.012  -0.012  -0.003   0.001   0.000  -0.001  -0.028  -0.001   0.000
  0.000   0.001  -0.003   0.013   0.006  -0.000  -0.003   0.003  -0.012  -0.009  -0.003   0.000   0.000  -0.002  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.523E+02 -.477E+01 0.163E+02   -.519E+02 0.566E+01 -.168E+02   -.345E+00 0.160E+01 0.130E+01   0.910E-02 -.189E-01 0.162E-01
   0.235E+02 0.445E+02 -.243E+02   -.234E+02 -.467E+02 0.220E+02   -.473E-01 0.578E+00 0.887E+00   0.296E-01 0.205E-01 0.339E-01
   -.481E+02 0.341E+02 0.323E+01   0.471E+02 -.373E+02 -.429E+01   0.267E+01 0.345E+00 0.180E+01   -.653E-02 -.126E-01 -.263E-02
   -.811E+02 -.435E+02 -.340E+01   0.821E+02 0.475E+02 0.546E+01   -.147E+01 -.815E+00 -.285E+01   0.764E-02 -.428E-01 -.478E-01
   0.309E+01 -.278E+02 -.289E+02   -.229E+01 0.265E+02 0.304E+02   -.659E+00 0.121E+01 -.549E+00   0.419E-01 -.303E-01 0.133E+00
   0.184E+02 -.727E+02 0.213E+02   -.191E+02 0.740E+02 -.206E+02   0.831E+00 0.320E+00 -.751E+00   -.464E-01 -.107E+00 -.108E+00
   0.645E+01 0.735E+02 0.233E+02   -.352E+01 -.737E+02 -.211E+02   -.194E+01 -.162E+01 -.137E+01   0.248E-01 0.939E-01 -.126E+00
   0.416E+00 0.204E+02 -.290E+02   -.184E+01 -.196E+02 0.299E+02   0.102E+01 -.699E+00 -.110E+01   -.921E-01 0.929E-01 0.927E-01
   -.448E+00 -.544E+01 -.155E+02   0.934E+00 0.541E+01 0.142E+02   -.516E+00 -.684E+00 0.132E+01   -.820E-02 -.359E-01 0.366E-01
   0.487E+02 0.206E+02 0.166E+02   -.479E+02 -.217E+02 -.172E+02   -.156E+00 -.983E+00 0.542E+00   0.213E-01 -.360E-03 -.160E-01
   -.549E+02 -.232E+02 0.188E+02   0.560E+02 0.231E+02 -.187E+02   0.338E+00 0.501E-01 -.113E+01   -.546E-02 -.168E-01 0.158E-01
   0.662E+02 0.946E-01 0.309E+02   -.667E+02 -.363E+00 -.309E+02   -.500E+00 -.418E+00 -.190E+01   0.537E-02 0.904E-02 0.136E-01
   -.465E+02 -.341E+01 -.302E+01   0.472E+02 0.378E+01 0.301E+01   -.119E+01 0.502E+00 0.754E+00   0.526E-02 0.102E-01 0.439E-02
   -.294E+02 0.327E+02 -.193E+01   0.272E+02 -.325E+02 0.129E+01   0.104E+01 0.319E+00 -.296E+00   -.738E-02 0.551E-01 -.477E-01
   -.935E+01 -.254E+02 -.274E+02   0.104E+02 0.266E+02 0.282E+02   -.271E+01 0.400E+00 0.284E+00   -.843E-02 0.238E-01 0.397E-01
   0.536E+02 -.196E+02 0.599E+01   -.543E+02 0.193E+02 -.485E+01   0.884E+00 -.253E+00 0.255E+00   -.905E-02 -.298E-01 -.312E-01
 -----------------------------------------------------------------------------------------------
   0.279E+01 0.148E+00 0.280E+01   0.142E-13 0.462E-13 -.151E-13   -.275E+01 -.156E+00 -.281E+01   -.387E-01 0.115E-01 0.592E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.42392      1.60788      5.45771         0.042230      2.464854      0.862018
      5.98316      4.36319      6.22698         0.127272     -1.553390     -1.414191
      1.65229      4.65404      1.61685         1.632912     -2.851644      0.739395
      2.70124      0.07577      2.50576        -0.518226      3.186863     -0.837729
      0.43848      0.08141      0.26113         0.183313     -0.180244      1.059509
      0.28543      6.37780      3.49432         0.124212      1.456981     -0.140755
      0.00286      3.34131      3.70276         1.022685     -1.662440      0.713327
      3.61884      3.15087      6.40389        -0.493473      0.243646     -0.110593
      3.69777      0.00529      0.25523        -0.038231     -0.747740     -0.028982
      5.09963      1.84414      2.20852         0.708520     -2.062853     -0.106480
      2.13074      1.18210      4.93055         1.397296     -0.071097     -1.044947
      5.10026      4.83955      2.11925        -0.972238     -0.677506     -1.957880
      1.95828      4.57754      4.99397        -0.469286      0.880472      0.746476
      3.05107      3.05227      3.11942        -1.184491      0.545407     -0.989332
      1.25466      2.24914      0.93141        -1.682570      1.572778      1.149659
      4.33404      5.58480      4.39575         0.125944     -0.540874      1.360016
 -----------------------------------------------------------------------------------
    total drift:                                0.005871      0.003211     -0.000490


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.75418737 eV

  energy  without entropy=     -175.76018414  energy(sigma->0) =     -175.75618629
 
 d Force =-0.1651024E-01[-0.277E-01,-0.527E-02]  d Energy =-0.1646986E-01-0.404E-04
 d Force = 0.1258502E+01[ 0.111E+01, 0.140E+01]  d Ewald  = 0.1258101E+01 0.401E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.754187  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.427493 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.017
     LOOP+:  cpu time    3.95: real time    3.97


----------------------------------------- Iteration   23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.25: real time    1.25
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.29

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1769660E-01  (-0.1833770E-03)
 number of electron     112.0000030 magnetization 
 augmentation part       25.2540791 magnetization 

 Broyden mixing:
  rms(total) = 0.10542E-01    rms(broyden)= 0.10490E-01
  rms(prec ) = 0.16256E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6572.51205713
  -Hartree energ DENC   =      -909.85580343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80559731
  PAW double counting   =     15413.76865270   -14561.19005561
  entropy T*S    EENTRO =         0.01142978
  eigenvalues    EBANDS =      -255.48422355
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.73652409 eV

  energy without entropy =     -175.74795387  energy(sigma->0) =     -175.74033402


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1657559E-02  (-0.5271929E-03)
 number of electron     112.0000030 magnetization 
 augmentation part       25.2542997 magnetization 

 Broyden mixing:
  rms(total) = 0.81608E-02    rms(broyden)= 0.80439E-02
  rms(prec ) = 0.13504E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6323
  0.6323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6572.51205713
  -Hartree energ DENC   =      -909.92671608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80178696
  PAW double counting   =     15412.34058429   -14559.75865072
  entropy T*S    EENTRO =         0.00599756
  eigenvalues    EBANDS =      -255.41668308
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.73818165 eV

  energy without entropy =     -175.74417921  energy(sigma->0) =     -175.74018083


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.67

 eigenvalue-minimisations  :   894
 total energy-change (2. order) : 0.1082998E-03  (-0.1342098E-04)
 number of electron     112.0000030 magnetization 
 augmentation part       25.2537865 magnetization 

 Broyden mixing:
  rms(total) = 0.51009E-02    rms(broyden)= 0.50941E-02
  rms(prec ) = 0.75613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6572
  0.6572  0.6572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6572.51205713
  -Hartree energ DENC   =      -909.86263028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80450894
  PAW double counting   =     15411.40160846   -14558.82258631
  entropy T*S    EENTRO =         0.00599757
  eigenvalues    EBANDS =      -255.47502718
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.73807335 eV

  energy without entropy =     -175.74407091  energy(sigma->0) =     -175.74007254


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.27: real time    0.27
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.57: real time    0.57

 eigenvalue-minimisations  :   656
 total energy-change (2. order) : 0.2815187E-04  (-0.3479276E-06)
 number of electron     112.0000030 magnetization 
 augmentation part       25.2537865 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6572.51205713
  -Hartree energ DENC   =      -909.87785854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80341598
  PAW double counting   =     15411.98459283   -14559.40555268
  entropy T*S    EENTRO =         0.00599757
  eigenvalues    EBANDS =      -255.46088173
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.73804520 eV

  energy without entropy =     -175.74404277  energy(sigma->0) =     -175.74004439


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4324       2 -36.3931       3 -36.8742       4 -36.4940       5 -33.6884
       6 -33.7393       7 -33.6426       8 -33.9842       9 -34.5331      10 -35.0372
      11 -34.6457      12 -34.4405      13 -39.1928      14 -38.8723      15 -38.7577
      16 -38.5608
 
 
 
 E-fermi :   6.4967     XC(G=0): -12.6522     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3865      2.00000
      2     -24.3619      2.00000
      3     -24.3344      2.00000
      4     -24.2989      2.00000
      5     -24.2662      2.00000
      6     -24.2555      2.00000
      7     -24.1424      2.00000
      8     -24.1124      2.00000
      9     -24.1028      2.00000
     10     -23.9983      2.00000
     11     -23.9556      2.00000
     12     -23.9191      2.00000
     13      -1.3696      2.00000
     14       1.2208      2.00000
     15       1.4141      2.00000
     16       1.5355      2.00000
     17       1.7391      2.00000
     18       1.7788      2.00000
     19       1.8548      2.00000
     20       2.0109      2.00000
     21       2.2282      2.00000
     22       2.3343      2.00000
     23       2.4643      2.00000
     24       2.6409      2.00000
     25       2.7170      2.00000
     26       2.8162      2.00000
     27       2.9191      2.00000
     28       3.1564      2.00000
     29       3.2381      2.00000
     30       3.2929      2.00000
     31       3.5203      2.00000
     32       3.5632      2.00000
     33       3.6413      2.00000
     34       3.7243      2.00000
     35       3.8835      2.00000
     36       3.9135      2.00000
     37       4.0091      2.00000
     38       4.0894      2.00000
     39       4.1894      2.00000
     40       4.3090      2.00000
     41       4.3950      2.00000
     42       4.6138      2.00000
     43       4.6696      2.00000
     44       4.7327      2.00000
     45       4.8397      2.00000
     46       5.0308      2.00000
     47       5.1895      2.00000
     48       5.3136      2.00000
     49       5.4285      2.00000
     50       5.4621      2.00000
     51       5.6844      2.00000
     52       5.8011      2.00000
     53       5.8661      2.00000
     54       6.0053      2.00000
     55       6.1269      2.00001
     56       6.4096      2.00000
     57       6.9000     -0.00000
     58       6.9950     -0.00000
     59       7.1418     -0.00000
     60       7.2935     -0.00000
     61       7.4623     -0.00000
     62       7.5210     -0.00000
     63       7.6019     -0.00000
     64       7.6581     -0.00000
     65       7.7363     -0.00000
     66       7.9507     -0.00000
     67       8.1017     -0.00000
     68       8.2449     -0.00000
     69       8.2977     -0.00000
     70       8.3587     -0.00000
     71       8.5553     -0.00000
     72       8.6379     -0.00000
     73       8.8667     -0.00000
     74       9.1324     -0.00000
     75       9.1898     -0.00000
     76       9.3301      0.00000
     77       9.3596      0.00000
     78       9.4475      0.00000
     79       9.5371      0.00000
     80       9.6144      0.00000
     81       9.7777      0.00000
     82       9.7941      0.00000
     83       9.9180      0.00000
     84      10.0979      0.00000
     85      10.1314      0.00000
     86      10.2277      0.00000
     87      10.3514      0.00000
     88      10.4613      0.00000
     89      10.7142      0.00000
     90      10.7775      0.00000
     91      10.9109      0.00000
     92      11.0570      0.00000
     93      11.1480      0.00000
     94      11.2190      0.00000
     95      11.3757      0.00000
     96      11.4078      0.00000
     97      11.4340      0.00000
     98      11.6808      0.00000
     99      11.9688      0.00000
    100      12.0269      0.00000
    101      12.1150      0.00000
    102      12.4644      0.00000
    103      12.5263      0.00000
    104      13.0220      0.00000
    105      13.1473      0.00000
    106      14.8445      0.00000
    107      15.2273      0.00000
    108      15.7840      0.00000
    109      16.0247      0.00000
    110      16.1877      0.00000
    111      16.7724      0.00000
    112      16.9634      0.00000
    113      17.2677      0.00000
    114      17.4958      0.00000
    115      17.7179      0.00000
    116      17.8871      0.00000
    117      18.1326      0.00000
    118      18.3893      0.00000
    119      18.6895      0.00000
    120      19.0405      0.00000
    121      19.3457      0.00000
    122      19.5073      0.00000
    123      19.5356      0.00000
    124      19.7320      0.00000
    125      20.0219      0.00000
    126      20.3101      0.00000
    127      20.3679      0.00000
    128      20.4723      0.00000
    129      20.5272      0.00000
    130      20.6305      0.00000
    131      20.7527      0.00000
    132      20.8246      0.00000
    133      21.0923      0.00000
    134      21.2698      0.00000
    135      21.5960      0.00000
    136      21.8102      0.00000
    137      22.1557      0.00000
    138      22.2803      0.00000
    139      22.3325      0.00000
    140      22.6478      0.00000
    141      22.7211      0.00000
    142      22.9768      0.00000
    143      23.1351      0.00000
    144      23.2414      0.00000
    145      23.3151      0.00000
    146      23.6220      0.00000
    147      23.8531      0.00000
    148      24.0125      0.00000
    149      24.2772      0.00000
    150      24.3618      0.00000
    151      24.5267      0.00000
    152      24.7379      0.00000
    153      24.9528      0.00000
    154      25.2199      0.00000
    155      25.4180      0.00000
    156      25.6841      0.00000
    157      25.8790      0.00000
    158      25.9869      0.00000
    159      26.1051      0.00000
    160      26.2429      0.00000
    161      26.4867      0.00000
    162      26.7179      0.00000
    163      27.0393      0.00000
    164      27.1403      0.00000
    165      27.4559      0.00000
    166      27.4991      0.00000
    167      27.7537      0.00000
    168      27.9976      0.00000
    169      28.1509      0.00000
    170      28.3791      0.00000
    171      28.5168      0.00000
    172      28.7512      0.00000
    173      28.9907      0.00000
    174      29.0308      0.00000
    175      29.4176      0.00000
    176      29.5145      0.00000
    177      29.6956      0.00000
    178      29.9515      0.00000
    179      30.1340      0.00000
    180      30.3085      0.00000
    181      30.4846      0.00000
    182      30.5934      0.00000
    183      30.8969      0.00000
    184      31.0872      0.00000
    185      31.1726      0.00000
    186      31.4379      0.00000
    187      31.6439      0.00000
    188      31.7737      0.00000
    189      32.0676      0.00000
    190      32.1858      0.00000
    191      32.2365      0.00000
    192      32.6697      0.00000
    193      32.7580      0.00000
    194      32.9835      0.00000
    195      33.0389      0.00000
    196      33.1933      0.00000
    197      33.3437      0.00000
    198      33.4646      0.00000
    199      33.4986      0.00000
    200      33.5572      0.00000
    201      33.7899      0.00000
    202      33.9808      0.00000
    203      34.0231      0.00000
    204      34.1077      0.00000
    205      34.1458      0.00000
    206      34.3532      0.00000
    207      34.5022      0.00000
    208      34.5711      0.00000
    209      34.5886      0.00000
    210      34.6996      0.00000
    211      34.9143      0.00000
    212      35.1205      0.00000
    213      35.3478      0.00000
    214      35.4881      0.00000
    215      35.6021      0.00000
    216      35.7589      0.00000
    217      35.8974      0.00000
    218      35.9824      0.00000
    219      36.1702      0.00000
    220      36.4166      0.00000
    221      36.6038      0.00000
    222      36.8023      0.00000
    223      37.0025      0.00000
    224      37.1141      0.00000
    225      37.2761      0.00000
    226      37.3229      0.00000
    227      37.5455      0.00000
    228      37.6259      0.00000
    229      37.7520      0.00000
    230      37.8650      0.00000
    231      37.9144      0.00000
    232      38.2390      0.00000
    233      38.2950      0.00000
    234      38.6044      0.00000
    235      38.6671      0.00000
    236      38.7310      0.00000
    237      38.8541      0.00000
    238      38.8731      0.00000
    239      39.0580      0.00000
    240      39.1861      0.00000
    241      39.3367      0.00000
    242      39.4672      0.00000
    243      39.6642      0.00000
    244      39.7392      0.00000
    245      39.9659      0.00000
    246      40.0379      0.00000
    247      40.1165      0.00000
    248      40.3721      0.00000
    249      40.4742      0.00000
    250      40.6200      0.00000
    251      40.7941      0.00000
    252      40.9416      0.00000
    253      41.0851      0.00000
    254      41.1199      0.00000
    255      41.2633      0.00000
    256      41.3384      0.00000
    257      41.4147      0.00000
    258      41.4634      0.00000
    259      41.5178      0.00000
    260      41.5444      0.00000
    261      41.6616      0.00000
    262      41.7129      0.00000
    263      41.7236      0.00000
    264      41.7656      0.00000
    265      41.7860      0.00000
    266      41.8187      0.00000
    267      41.8350      0.00000
    268      41.8732      0.00000
    269      41.8957      0.00000
    270      41.9116      0.00000
    271      41.9869      0.00000
    272      42.0133      0.00000
    273      42.0339      0.00000
    274      42.0859      0.00000
    275      42.1079      0.00000
    276      42.1373      0.00000
    277      42.1896      0.00000
    278      42.2148      0.00000
    279      42.2326      0.00000
    280      42.3188      0.00000
    281      42.3255      0.00000
    282      42.3543      0.00000
    283      42.3963      0.00000
    284      42.4224      0.00000
    285      42.4334      0.00000
    286      42.4561      0.00000
    287      42.5266      0.00000
    288      42.5402      0.00000
    289      42.6185      0.00000
    290      42.7684      0.00000
    291      42.9474      0.00000
    292      43.0949      0.00000
    293      43.1774      0.00000
    294      43.2587      0.00000
    295      43.3541      0.00000
    296      43.7057      0.00000
    297      43.7345      0.00000
    298      43.8536      0.00000
    299      43.9848      0.00000
    300      44.0727      0.00000
    301      44.4366      0.00000
    302      44.4551      0.00000
    303      44.6537      0.00000
    304      44.7701      0.00000
    305      44.9867      0.00000
    306      45.1600      0.00000
    307      45.2278      0.00000
    308      45.3994      0.00000
    309      45.5919      0.00000
    310      45.7917      0.00000
    311      46.0496      0.00000
    312      46.1888      0.00000
    313      46.4080      0.00000
    314      46.4490      0.00000
    315      46.6535      0.00000
    316      46.7387      0.00000
    317      46.8486      0.00000
    318      46.8991      0.00000
    319      46.9060      0.00000
    320      47.0497      0.00000
    321      47.1817      0.00000
    322      47.2398      0.00000
    323      47.4172      0.00000
    324      47.4461      0.00000
    325      47.5030      0.00000
    326      47.5564      0.00000
    327      47.6426      0.00000
    328      47.6750      0.00000
    329      47.7870      0.00000
    330      47.8111      0.00000
    331      47.8228      0.00000
    332      47.8360      0.00000
    333      47.9853      0.00000
    334      48.0791      0.00000
    335      48.1185      0.00000
    336      48.3030      0.00000
    337      48.4480      0.00000
    338      48.5492      0.00000
    339      48.6155      0.00000
    340      48.7627      0.00000
    341      48.9633      0.00000
    342      49.0837      0.00000
    343      49.1901      0.00000
    344      49.3954      0.00000
    345      49.4960      0.00000
    346      49.6682      0.00000
    347      50.0221      0.00000
    348      50.1311      0.00000
    349      50.2071      0.00000
    350      50.3356      0.00000
    351      50.5624      0.00000
    352      50.7011      0.00000
    353      50.7733      0.00000
    354      50.8677      0.00000
    355      51.0382      0.00000
    356      51.3115      0.00000
    357      51.3940      0.00000
    358      51.5927      0.00000
    359      51.6713      0.00000
    360      51.7662      0.00000
    361      51.9984      0.00000
    362      52.1556      0.00000
    363      52.4440      0.00000
    364      52.5229      0.00000
    365      52.5965      0.00000
    366      52.8291      0.00000
    367      52.8937      0.00000
    368      52.9422      0.00000
    369      53.1117      0.00000
    370      53.2859      0.00000
    371      53.3947      0.00000
    372      53.4752      0.00000
    373      53.6178      0.00000
    374      53.8288      0.00000
    375      53.8646      0.00000
    376      53.9722      0.00000
    377      54.0695      0.00000
    378      54.2036      0.00000
    379      54.3836      0.00000
    380      54.5092      0.00000
    381      54.6295      0.00000
    382      54.7926      0.00000
    383      54.9598      0.00000
    384      55.1381      0.00000
    385      55.3878      0.00000
    386      55.5300      0.00000
    387      55.6663      0.00000
    388      55.6994      0.00000
    389      55.8264      0.00000
    390      55.9847      0.00000
    391      56.0363      0.00000
    392      56.3518      0.00000
    393      56.4465      0.00000
    394      56.5373      0.00000
    395      56.6175      0.00000
    396      56.8428      0.00000
    397      57.0267      0.00000
    398      57.0456      0.00000
    399      57.1469      0.00000
    400      57.3073      0.00000
    401      57.5434      0.00000
    402      57.5728      0.00000
    403      57.6377      0.00000
    404      57.7390      0.00000
    405      57.8502      0.00000
    406      57.9140      0.00000
    407      58.0978      0.00000
    408      58.4871      0.00000
    409      58.6239      0.00000
    410      58.7102      0.00000
    411      58.8582      0.00000
    412      58.8938      0.00000
    413      58.9859      0.00000
    414      59.0722      0.00000
    415      59.2209      0.00000
    416      59.3667      0.00000
    417      59.4808      0.00000
    418      59.6506      0.00000
    419      59.8222      0.00000
    420      59.9486      0.00000
    421      60.0214      0.00000
    422      60.2234      0.00000
    423      60.4082      0.00000
    424      60.6274      0.00000
    425      60.7154      0.00000
    426      60.9137      0.00000
    427      60.9660      0.00000
    428      61.1953      0.00000
    429      61.2392      0.00000
    430      61.4536      0.00000
    431      61.4917      0.00000
    432      61.7602      0.00000
    433      61.8767      0.00000
    434      62.0472      0.00000
    435      62.1384      0.00000
    436      62.2171      0.00000
    437      62.3175      0.00000
    438      62.4144      0.00000
    439      62.4365      0.00000
    440      62.5841      0.00000
    441      62.7127      0.00000
    442      62.8066      0.00000
    443      62.9768      0.00000
    444      63.1364      0.00000
    445      63.2737      0.00000
    446      63.4084      0.00000
    447      63.5441      0.00000
    448      63.7301      0.00000
    449      63.8405      0.00000
    450      63.9717      0.00000
    451      64.1271      0.00000
    452      64.2798      0.00000
    453      64.3481      0.00000
    454      64.4186      0.00000
    455      64.5766      0.00000
    456      64.6626      0.00000
    457      64.7938      0.00000
    458      64.9408      0.00000
    459      65.0452      0.00000
    460      65.1627      0.00000
    461      65.3820      0.00000
    462      65.4259      0.00000
    463      65.5338      0.00000
    464      65.6465      0.00000
    465      65.8063      0.00000
    466      66.0147      0.00000
    467      66.1379      0.00000
    468      66.3586      0.00000
    469      66.4793      0.00000
    470      66.5927      0.00000
    471      66.8532      0.00000
    472      67.0247      0.00000
    473      67.2477      0.00000
    474      67.3738      0.00000
    475      67.4438      0.00000
    476      67.6057      0.00000
    477      67.9784      0.00000
    478      68.1138      0.00000
    479      68.2601      0.00000
    480      68.5021      0.00000
    481      68.7304      0.00000
    482      68.8385      0.00000
    483      69.0913      0.00000
    484      69.2603      0.00000
    485      69.4311      0.00000
    486      69.6631      0.00000
    487      69.8603      0.00000
    488      69.9730      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.196   0.004  -0.000  -0.010   0.000  -7.422   0.004  -0.000
  0.004  -7.216   0.009  -0.001  -0.002   0.004  -7.442   0.009
 -0.000   0.009  -7.243   0.003   0.006  -0.000   0.009  -7.469
 -0.010  -0.001   0.003  -7.220   0.008  -0.010  -0.001   0.003
  0.000  -0.002   0.006   0.008  -7.226   0.000  -0.002   0.006
 -7.422   0.004  -0.000  -0.010   0.000  -7.638   0.004  -0.000
  0.004  -7.442   0.009  -0.001  -0.002   0.004  -7.657   0.009
 -0.000   0.009  -7.469   0.003   0.006  -0.000   0.009  -7.684
 -0.010  -0.001   0.003  -7.446   0.008  -0.010  -0.001   0.003
  0.000  -0.002   0.006   0.008  -7.452   0.000  -0.002   0.006
  0.001   0.004   0.009  -0.004   0.003   0.001   0.004   0.009
  0.002   0.009   0.019  -0.006   0.006   0.002   0.009   0.019
 -0.002   0.018   0.013  -0.011   0.022  -0.002   0.018   0.013
 -0.011  -0.023   0.002   0.001   0.001  -0.012  -0.023   0.002
 -0.023  -0.011   0.007   0.021  -0.009  -0.023  -0.012   0.007
 -0.002   0.025   0.018  -0.014   0.031  -0.002   0.026   0.018
 -0.014  -0.031   0.006   0.001   0.001  -0.014  -0.031   0.006
 -0.031  -0.014   0.008   0.028  -0.011  -0.031  -0.014   0.008
 total augmentation occupancy for first ion, spin component:           1
  2.147   0.095   0.187  -0.208  -0.173  -2.901  -0.032  -0.227   0.119   0.187  -0.075  -0.013  -0.025   0.015   0.017   0.007
  0.095   2.068  -0.234  -0.307   0.142  -0.040  -2.844   0.361   0.298  -0.194  -0.115  -0.006  -0.083   0.037  -0.017   0.009
  0.187  -0.234   2.270  -0.090   0.001  -0.210   0.349  -3.283   0.094  -0.035  -0.017  -0.009  -0.052  -0.077  -0.000   0.005
 -0.208  -0.307  -0.090   1.919  -0.108   0.112   0.296   0.097  -2.604   0.114   0.158   0.003  -0.019  -0.052  -0.116  -0.000
 -0.173   0.142   0.001  -0.108   2.453   0.184  -0.185  -0.037   0.106  -3.525   0.065  -0.002  -0.034  -0.009  -0.035  -0.000
 -2.901  -0.040  -0.210   0.112   0.184   4.855  -0.071   0.277  -0.167  -0.217  -0.047   0.008  -0.016  -0.020  -0.076  -0.002
 -0.032  -2.844   0.349   0.296  -0.185  -0.071   4.677  -0.387  -0.321   0.219  -0.084   0.005   0.065  -0.086  -0.022   0.000
 -0.227   0.361  -3.283   0.097  -0.037   0.277  -0.387   4.996  -0.093   0.099  -0.109   0.013   0.052   0.086   0.011  -0.002
  0.119   0.298   0.094  -2.604   0.106  -0.167  -0.321  -0.093   4.324  -0.088  -0.243  -0.005  -0.024   0.090   0.189  -0.002
  0.187  -0.194  -0.035   0.114  -3.525  -0.217   0.219   0.099  -0.088   5.291  -0.112   0.005  -0.018   0.041   0.048   0.008
 -0.075  -0.115  -0.017   0.158   0.065  -0.047  -0.084  -0.109  -0.243  -0.112   1.950  -0.091  -0.051   0.040   0.031   0.001
 -0.013  -0.006  -0.009   0.003  -0.002   0.008   0.005   0.013  -0.005   0.005  -0.091   0.006   0.004  -0.002  -0.000  -0.000
 -0.025  -0.083  -0.052  -0.019  -0.034  -0.016   0.065   0.052  -0.024  -0.018  -0.051   0.004   0.258   0.002  -0.005  -0.029
  0.015   0.037  -0.077  -0.052  -0.009  -0.020  -0.086   0.086   0.090   0.041   0.040  -0.002   0.002   0.246   0.015  -0.001
  0.017  -0.017  -0.000  -0.116  -0.035  -0.076  -0.022   0.011   0.189   0.048   0.031  -0.000  -0.005   0.015   0.244  -0.000
  0.007   0.009   0.005  -0.000  -0.000  -0.002   0.000  -0.002  -0.002   0.008   0.001  -0.000  -0.029  -0.001  -0.000   0.004
 -0.004  -0.003   0.009   0.010   0.000  -0.002   0.002  -0.013  -0.012  -0.003   0.001   0.000  -0.001  -0.028  -0.001   0.000
 -0.000   0.001  -0.003   0.014   0.006  -0.001  -0.003   0.003  -0.013  -0.009  -0.003   0.000   0.001  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.540E+02 -.727E+01 0.162E+02   -.538E+02 0.830E+01 -.166E+02   -.341E+00 0.161E+01 0.122E+01   0.656E-02 0.181E-01 0.911E-02
   0.238E+02 0.457E+02 -.224E+02   -.237E+02 -.480E+02 0.200E+02   -.115E+00 0.627E+00 0.920E+00   -.127E-02 0.932E-02 -.710E-02
   -.495E+02 0.336E+02 0.365E+01   0.486E+02 -.367E+02 -.465E+01   0.263E+01 0.267E+00 0.184E+01   -.114E-01 -.118E-01 -.123E-01
   -.806E+02 -.428E+02 -.161E+01   0.816E+02 0.466E+02 0.332E+01   -.153E+01 -.704E+00 -.291E+01   0.885E-02 -.116E-01 0.289E-02
   -.599E+00 -.277E+02 -.262E+02   0.184E+01 0.267E+02 0.280E+02   -.808E+00 0.956E+00 -.652E+00   -.129E-01 -.458E-01 -.262E-01
   0.173E+02 -.711E+02 0.172E+02   -.180E+02 0.724E+02 -.164E+02   0.740E+00 0.188E+00 -.757E+00   -.111E-01 -.356E-01 0.980E-02
   0.596E+01 0.716E+02 0.210E+02   -.288E+01 -.717E+02 -.189E+02   -.197E+01 -.158E+01 -.147E+01   -.244E-02 0.333E-01 0.790E-02
   0.528E+00 0.208E+02 -.272E+02   -.197E+01 -.201E+02 0.280E+02   0.988E+00 -.558E+00 -.106E+01   0.170E-01 0.324E-01 0.888E-02
   0.157E+01 -.492E+01 -.153E+02   -.112E+01 0.487E+01 0.141E+02   -.538E+00 -.805E+00 0.130E+01   0.531E-02 -.160E-01 -.501E-03
   0.494E+02 0.196E+02 0.165E+02   -.485E+02 -.207E+02 -.171E+02   -.183E+00 -.992E+00 0.593E+00   0.332E-02 0.797E-02 -.182E-02
   -.540E+02 -.226E+02 0.172E+02   0.550E+02 0.224E+02 -.170E+02   0.305E+00 0.140E+00 -.106E+01   -.671E-02 0.441E-02 0.463E-02
   0.672E+02 0.480E+00 0.312E+02   -.677E+02 -.669E+00 -.313E+02   -.568E+00 -.350E+00 -.195E+01   0.823E-02 -.537E-02 -.101E-01
   -.460E+02 -.382E+01 -.335E+01   0.467E+02 0.417E+01 0.336E+01   -.118E+01 0.548E+00 0.799E+00   -.152E-01 -.556E-03 0.536E-02
   -.288E+02 0.322E+02 -.247E+01   0.266E+02 -.319E+02 0.176E+01   0.102E+01 0.291E+00 -.282E+00   -.503E-02 0.540E-02 0.145E-02
   -.105E+02 -.246E+02 -.259E+02   0.115E+02 0.257E+02 0.267E+02   -.261E+01 0.412E+00 0.282E+00   -.715E-03 0.139E-01 0.548E-03
   0.536E+02 -.189E+02 0.448E+01   -.543E+02 0.186E+02 -.332E+01   0.876E+00 -.279E+00 0.265E+00   0.781E-02 -.244E-01 0.554E-02
 -----------------------------------------------------------------------------------------------
   0.328E+01 0.248E+00 0.294E+01   0.213E-13 -.355E-13 -.164E-13   -.327E+01 -.224E+00 -.294E+01   -.968E-02 -.262E-01 -.197E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.44013      1.60121      5.45695        -0.120927      2.656789      0.825316
      5.98620      4.36739      6.22985         0.059262     -1.685500     -1.467511
      1.65445      4.65612      1.61736         1.683203     -2.852211      0.830356
      2.70440      0.07958      2.52358        -0.512036      3.101226     -1.197536
      0.43208      0.07810      0.26214         0.417889     -0.127444      1.114284
      0.28209      6.38132      3.47790         0.105078      1.397073      0.069581
      6.45813      3.33766      3.69928         1.107539     -1.650849      0.685415
      3.61959      3.15450      6.40911        -0.435123      0.209286     -0.206002
      3.70099      0.01470      0.25575        -0.085995     -0.863321      0.036215
      5.09544      1.83597      2.20481         0.724073     -2.059359     -0.072689
      2.13363      1.18558      4.92861         1.310775      0.008947     -0.906436
      5.10079      4.83373      2.12122        -1.090832     -0.544274     -2.061939
      1.95691      4.57433      4.98912        -0.452047      0.896364      0.810806
      3.05165      3.04972      3.12067        -1.201234      0.543644     -0.990955
      1.24777      2.25325      0.93502        -1.629600      1.528419      1.101407
      4.33468      5.58564      4.39502         0.122955     -0.560633      1.430556
 -----------------------------------------------------------------------------------
    total drift:                                0.002980     -0.001841      0.000867


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.73804520 eV

  energy  without entropy=     -175.74404277  energy(sigma->0) =     -175.74004439
 
 d Force =-0.1611520E-01[-0.269E-01,-0.529E-02]  d Energy =-0.1614217E-01 0.270E-04
 d Force = 0.1240792E+01[ 0.110E+01, 0.138E+01]  d Ewald  = 0.1240397E+01 0.395E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.738045  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.411351 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.017
     LOOP+:  cpu time    3.94: real time    3.96


----------------------------------------- Iteration   24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.21: real time    1.21
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.25

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1549104E-01  (-0.2507862E-03)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2539483 magnetization 

 Broyden mixing:
  rms(total) = 0.10578E-01    rms(broyden)= 0.10539E-01
  rms(prec ) = 0.16336E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6573.74653500
  -Hartree energ DENC   =      -908.73384728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80467833
  PAW double counting   =     15407.34573647   -14554.75320379
  entropy T*S    EENTRO =         0.01022733
  eigenvalues    EBANDS =      -255.37141217
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.72258231 eV

  energy without entropy =     -175.73280964  energy(sigma->0) =     -175.72599142


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7538669E-03  (-0.7790839E-03)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2525468 magnetization 

 Broyden mixing:
  rms(total) = 0.78376E-02    rms(broyden)= 0.78282E-02
  rms(prec ) = 0.17480E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6279
  0.6279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6573.74653500
  -Hartree energ DENC   =      -908.69932231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80711508
  PAW double counting   =     15407.07988315   -14554.49206764
  entropy T*S    EENTRO =         0.01057560
  eigenvalues    EBANDS =      -255.39988536
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.72333618 eV

  energy without entropy =     -175.73391178  energy(sigma->0) =     -175.72686138


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   930
 total energy-change (2. order) : 0.1332080E-03  (-0.1779741E-04)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2532032 magnetization 

 Broyden mixing:
  rms(total) = 0.46309E-02    rms(broyden)= 0.46285E-02
  rms(prec ) = 0.59429E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  1.2051  0.3548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6573.74653500
  -Hartree energ DENC   =      -908.71224745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80546051
  PAW double counting   =     15407.19762418   -14554.60881009
  entropy T*S    EENTRO =         0.01042104
  eigenvalues    EBANDS =      -255.38932560
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.72320297 eV

  energy without entropy =     -175.73362401  energy(sigma->0) =     -175.72667665


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




----------------------------------------- Iteration   24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.26: real time    0.26
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.56: real time    0.56

 eigenvalue-minimisations  :   656
 total energy-change (2. order) : 0.1045528E-06  (-0.3637476E-06)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2532032 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6573.74653500
  -Hartree energ DENC   =      -908.71773331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80519141
  PAW double counting   =     15408.02259865   -14555.43457784
  entropy T*S    EENTRO =         0.01041446
  eigenvalues    EBANDS =      -255.38330888
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.72320286 eV

  energy without entropy =     -175.73361733  energy(sigma->0) =     -175.72667435


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4280       2 -36.3969       3 -36.8766       4 -36.4979       5 -33.6829
       6 -33.7377       7 -33.6390       8 -33.9970       9 -34.5443      10 -35.0085
      11 -34.6392      12 -34.4368      13 -39.2093      14 -38.8686      15 -38.7560
      16 -38.5654
 
 
 
 E-fermi :   6.8175     XC(G=0): -12.6525     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3911      2.00000
      2     -24.3630      2.00000
      3     -24.3416      2.00000
      4     -24.2963      2.00000
      5     -24.2698      2.00000
      6     -24.2527      2.00000
      7     -24.1422      2.00000
      8     -24.1130      2.00000
      9     -24.1015      2.00000
     10     -23.9935      2.00000
     11     -23.9518      2.00000
     12     -23.9195      2.00000
     13      -1.3705      2.00000
     14       1.2192      2.00000
     15       1.4120      2.00000
     16       1.5335      2.00000
     17       1.7372      2.00000
     18       1.7803      2.00000
     19       1.8553      2.00000
     20       2.0142      2.00000
     21       2.2314      2.00000
     22       2.3343      2.00000
     23       2.4658      2.00000
     24       2.6390      2.00000
     25       2.7179      2.00000
     26       2.8272      2.00000
     27       2.9199      2.00000
     28       3.1552      2.00000
     29       3.2311      2.00000
     30       3.2904      2.00000
     31       3.5280      2.00000
     32       3.5626      2.00000
     33       3.6406      2.00000
     34       3.7225      2.00000
     35       3.8739      2.00000
     36       3.9143      2.00000
     37       3.9978      2.00000
     38       4.0840      2.00000
     39       4.1885      2.00000
     40       4.3068      2.00000
     41       4.4007      2.00000
     42       4.6169      2.00000
     43       4.6781      2.00000
     44       4.7307      2.00000
     45       4.8438      2.00000
     46       5.0307      2.00000
     47       5.2009      2.00000
     48       5.3263      2.00000
     49       5.4357      2.00000
     50       5.4707      2.00000
     51       5.6896      2.00000
     52       5.7932      2.00000
     53       5.8591      2.00000
     54       6.0196      2.00000
     55       6.1338      2.00000
     56       6.4042      2.00000
     57       6.8974      0.03442
     58       6.9966     -0.03435
     59       7.1445     -0.00007
     60       7.2921     -0.00000
     61       7.4742     -0.00000
     62       7.5120     -0.00000
     63       7.6024     -0.00000
     64       7.6595     -0.00000
     65       7.7406     -0.00000
     66       7.9572     -0.00000
     67       8.1032     -0.00000
     68       8.2349     -0.00000
     69       8.3037     -0.00000
     70       8.3490     -0.00000
     71       8.5594     -0.00000
     72       8.6195     -0.00000
     73       8.8810     -0.00000
     74       9.1335     -0.00000
     75       9.1842     -0.00000
     76       9.3277     -0.00000
     77       9.3517     -0.00000
     78       9.4416     -0.00000
     79       9.5484     -0.00000
     80       9.6095     -0.00000
     81       9.7756      0.00000
     82       9.7951      0.00000
     83       9.8998      0.00000
     84      10.1169      0.00000
     85      10.1257      0.00000
     86      10.2229      0.00000
     87      10.3347      0.00000
     88      10.4604      0.00000
     89      10.7219      0.00000
     90      10.7850      0.00000
     91      10.9078      0.00000
     92      11.0582      0.00000
     93      11.1418      0.00000
     94      11.2223      0.00000
     95      11.3819      0.00000
     96      11.4066      0.00000
     97      11.4400      0.00000
     98      11.6840      0.00000
     99      11.9428      0.00000
    100      12.0332      0.00000
    101      12.0990      0.00000
    102      12.4571      0.00000
    103      12.5226      0.00000
    104      13.0242      0.00000
    105      13.1558      0.00000
    106      14.8181      0.00000
    107      15.2246      0.00000
    108      15.7873      0.00000
    109      16.0308      0.00000
    110      16.2024      0.00000
    111      16.7773      0.00000
    112      16.9715      0.00000
    113      17.2757      0.00000
    114      17.4980      0.00000
    115      17.6996      0.00000
    116      17.8916      0.00000
    117      18.1355      0.00000
    118      18.3947      0.00000
    119      18.7087      0.00000
    120      19.0451      0.00000
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    488      70.1983      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.194   0.004  -0.001  -0.010   0.000  -7.420   0.004  -0.001
  0.004  -7.214   0.009  -0.001  -0.002   0.004  -7.440   0.009
 -0.001   0.009  -7.242   0.004   0.006  -0.001   0.009  -7.468
 -0.010  -0.001   0.004  -7.218   0.008  -0.010  -0.001   0.004
  0.000  -0.002   0.006   0.008  -7.224   0.000  -0.002   0.006
 -7.420   0.004  -0.001  -0.010   0.000  -7.636   0.004  -0.001
  0.004  -7.440   0.009  -0.001  -0.002   0.004  -7.656   0.009
 -0.001   0.009  -7.468   0.004   0.006  -0.001   0.009  -7.683
 -0.010  -0.001   0.004  -7.444   0.008  -0.010  -0.001   0.004
  0.000  -0.002   0.006   0.008  -7.451   0.000  -0.002   0.006
  0.001   0.004   0.009  -0.004   0.003   0.001   0.004   0.009
  0.002   0.009   0.020  -0.007   0.006   0.002   0.009   0.020
  0.001   0.018   0.014  -0.012   0.024   0.001   0.018   0.014
 -0.012  -0.025   0.002   0.004   0.001  -0.012  -0.025   0.002
 -0.026  -0.012   0.006   0.021  -0.007  -0.026  -0.012   0.006
  0.003   0.025   0.020  -0.014   0.034   0.003   0.025   0.020
 -0.014  -0.034   0.006   0.005   0.001  -0.014  -0.034   0.006
 -0.035  -0.014   0.006   0.027  -0.008  -0.035  -0.014   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.165   0.136   0.183  -0.251  -0.174  -2.915  -0.073  -0.225   0.159   0.189  -0.078  -0.013  -0.028   0.014   0.022   0.008
  0.136   2.110  -0.239  -0.316   0.167  -0.080  -2.887   0.368   0.301  -0.225  -0.109  -0.007  -0.084   0.041  -0.015   0.009
  0.183  -0.239   2.281  -0.093   0.005  -0.208   0.356  -3.299   0.092  -0.039  -0.022  -0.008  -0.054  -0.078   0.004   0.005
 -0.251  -0.316  -0.093   1.936  -0.095   0.151   0.300   0.095  -2.626   0.099   0.157   0.004  -0.019  -0.059  -0.117  -0.000
 -0.174   0.167   0.005  -0.095   2.452   0.186  -0.215  -0.041   0.092  -3.523   0.062  -0.002  -0.040  -0.008  -0.041  -0.000
 -2.915  -0.080  -0.208   0.151   0.186   4.863  -0.027   0.275  -0.206  -0.214  -0.043   0.009  -0.012  -0.019  -0.081  -0.001
 -0.073  -2.887   0.356   0.300  -0.215  -0.027   4.724  -0.395  -0.321   0.258  -0.096   0.007   0.067  -0.092  -0.022  -0.000
 -0.225   0.368  -3.299   0.095  -0.041   0.275  -0.395   5.016  -0.085   0.102  -0.102   0.013   0.053   0.088   0.007  -0.002
  0.159   0.301   0.092  -2.626   0.092  -0.206  -0.321  -0.085   4.353  -0.073  -0.235  -0.006  -0.025   0.098   0.192  -0.002
  0.189  -0.225  -0.039   0.099  -3.523  -0.214   0.258   0.102  -0.073   5.290  -0.109   0.004  -0.011   0.040   0.057   0.009
 -0.078  -0.109  -0.022   0.157   0.062  -0.043  -0.096  -0.102  -0.235  -0.109   1.956  -0.092  -0.052   0.042   0.033   0.001
 -0.013  -0.007  -0.008   0.004  -0.002   0.009   0.007   0.013  -0.006   0.004  -0.092   0.006   0.004  -0.002  -0.001  -0.000
 -0.028  -0.084  -0.054  -0.019  -0.040  -0.012   0.067   0.053  -0.025  -0.011  -0.052   0.004   0.258   0.002  -0.006  -0.029
  0.014   0.041  -0.078  -0.059  -0.008  -0.019  -0.092   0.088   0.098   0.040   0.042  -0.002   0.002   0.246   0.015  -0.001
  0.022  -0.015   0.004  -0.117  -0.041  -0.081  -0.022   0.007   0.192   0.057   0.033  -0.001  -0.006   0.015   0.244  -0.000
  0.008   0.009   0.005  -0.000  -0.000  -0.001  -0.000  -0.002  -0.002   0.009   0.001  -0.000  -0.029  -0.001  -0.000   0.004
 -0.004  -0.003   0.009   0.011   0.000  -0.002   0.001  -0.013  -0.012  -0.003   0.001   0.000  -0.001  -0.028  -0.001   0.000
 -0.001   0.000  -0.003   0.014   0.007  -0.002  -0.002   0.003  -0.013  -0.010  -0.002   0.000   0.001  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.556E+02 -.941E+01 0.161E+02   -.555E+02 0.106E+02 -.164E+02   -.349E+00 0.160E+01 0.113E+01   0.115E-01 0.282E-02 0.105E-02
   0.241E+02 0.467E+02 -.206E+02   -.239E+02 -.492E+02 0.181E+02   -.181E+00 0.678E+00 0.971E+00   0.441E-02 0.250E-02 -.287E-02
   -.508E+02 0.327E+02 0.397E+01   0.499E+02 -.357E+02 -.492E+01   0.259E+01 0.175E+00 0.186E+01   -.182E-01 -.378E-02 -.439E-02
   -.800E+02 -.420E+02 0.142E+00   0.810E+02 0.455E+02 0.129E+01   -.157E+01 -.575E+00 -.297E+01   0.949E-03 0.187E-03 0.881E-03
   -.421E+01 -.275E+02 -.235E+02   0.584E+01 0.267E+02 0.254E+02   -.956E+00 0.729E+00 -.775E+00   -.199E-01 -.135E-01 0.250E-02
   0.164E+02 -.691E+02 0.133E+02   -.169E+02 0.703E+02 -.122E+02   0.662E+00 0.689E-01 -.762E+00   -.263E-01 -.123E-01 0.134E-03
   0.556E+01 0.693E+02 0.190E+02   -.237E+01 -.694E+02 -.168E+02   -.201E+01 -.154E+01 -.155E+01   -.881E-02 0.147E-01 -.935E-03
   0.768E+00 0.211E+02 -.254E+02   -.213E+01 -.205E+02 0.262E+02   0.976E+00 -.435E+00 -.102E+01   0.136E-01 0.222E-01 0.451E-03
   0.354E+01 -.438E+01 -.151E+02   -.312E+01 0.432E+01 0.139E+02   -.563E+00 -.927E+00 0.129E+01   0.909E-02 -.646E-02 0.166E-03
   0.501E+02 0.185E+02 0.164E+02   -.492E+02 -.196E+02 -.170E+02   -.210E+00 -.982E+00 0.649E+00   0.124E-01 0.182E-02 0.110E-02
   -.532E+02 -.218E+02 0.155E+02   0.541E+02 0.217E+02 -.153E+02   0.261E+00 0.237E+00 -.998E+00   -.923E-02 -.286E-02 0.192E-02
   0.680E+02 0.814E+00 0.313E+02   -.685E+02 -.948E+00 -.315E+02   -.630E+00 -.292E+00 -.198E+01   0.105E-01 -.133E-02 0.306E-03
   -.455E+02 -.435E+01 -.362E+01   0.462E+02 0.467E+01 0.365E+01   -.116E+01 0.581E+00 0.825E+00   -.146E-01 0.114E-02 0.164E-02
   -.284E+02 0.315E+02 -.301E+01   0.261E+02 -.312E+02 0.229E+01   0.102E+01 0.286E+00 -.256E+00   0.544E-02 0.589E-02 0.526E-03
   -.117E+02 -.237E+02 -.244E+02   0.127E+02 0.248E+02 0.251E+02   -.253E+01 0.423E+00 0.275E+00   -.172E-01 0.277E-03 0.409E-03
   0.535E+02 -.182E+02 0.312E+01   -.542E+02 0.179E+02 -.191E+01   0.880E+00 -.279E+00 0.251E+00   0.141E-01 -.956E-02 0.114E-04
 -----------------------------------------------------------------------------------------------
   0.380E+01 0.245E+00 0.306E+01   0.426E-13 -.639E-13 -.200E-14   -.376E+01 -.250E+00 -.306E+01   -.322E-01 0.175E-02 0.291E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.45634      1.59558      5.45652        -0.275695      2.809840      0.779588
      5.98927      4.37092      6.23214        -0.009399     -1.791732     -1.498164
      1.65730      4.65706      1.61821         1.730192     -2.844151      0.899885
      2.70736      0.08464      2.54098        -0.494144      3.001507     -1.533935
      0.42583      0.07472      0.26363         0.650384     -0.075788      1.139453
      0.27877      6.38545      3.46146         0.091998      1.329396      0.289803
      6.45118      3.33330      3.69607         1.178761     -1.620654      0.645354
      3.62016      3.15823      6.41426        -0.369555      0.169681     -0.277737
      3.70421      0.02396      0.25628        -0.134363     -0.984921      0.103078
      5.09139      1.82733      2.20107         0.736598     -2.035061     -0.036331
      2.13681      1.18908      4.92646         1.203531      0.104601     -0.762978
      5.10108      4.82777      2.12274        -1.197829     -0.427235     -2.145020
      1.95544      4.57130      4.98444        -0.439189      0.902248      0.854043
      3.05199      3.04729      3.12172        -1.214604      0.548556     -0.972320
      1.24051      2.25770      0.93888        -1.579824      1.473925      1.049290
      4.33535      5.58636      4.39460         0.129250     -0.563849      1.462590
 -----------------------------------------------------------------------------------
    total drift:                                0.006111     -0.003639     -0.003400


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.72320286 eV

  energy  without entropy=     -175.73361733  energy(sigma->0) =     -175.72667435
 
 d Force =-0.1379626E-01[-0.240E-01,-0.360E-02]  d Energy =-0.1484233E-01 0.105E-02
 d Force = 0.1234856E+01[ 0.110E+01, 0.137E+01]  d Ewald  = 0.1234478E+01 0.378E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.723203  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.396509 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.015
     LOOP+:  cpu time    3.92: real time    3.94


----------------------------------------- Iteration   25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.19: real time    1.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.24

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.9044129E-02  (-0.2881001E-03)
 number of electron     112.0000022 magnetization 
 augmentation part       25.2519290 magnetization 

 Broyden mixing:
  rms(total) = 0.14029E-01    rms(broyden)= 0.13778E-01
  rms(prec ) = 0.25600E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6574.98506757
  -Hartree energ DENC   =      -907.50701974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80928333
  PAW double counting   =     15405.87719898   -14553.28270839
  entropy T*S    EENTRO =         0.00600227
  eigenvalues    EBANDS =      -255.34441153
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.71415884 eV

  energy without entropy =     -175.72016111  energy(sigma->0) =     -175.71615960


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4950681E-03  (-0.5758126E-03)
 number of electron     112.0000022 magnetization 
 augmentation part       25.2534441 magnetization 

 Broyden mixing:
  rms(total) = 0.16707E-01    rms(broyden)= 0.16691E-01
  rms(prec ) = 0.29258E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4115
  0.4115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6574.98506757
  -Hartree energ DENC   =      -907.45526168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81039580
  PAW double counting   =     15404.04884999   -14551.45692194
  entropy T*S    EENTRO =         0.00600271
  eigenvalues    EBANDS =      -255.39299007
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.71465391 eV

  energy without entropy =     -175.72065662  energy(sigma->0) =     -175.71665481


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.69

 eigenvalue-minimisations  :   950
 total energy-change (2. order) : 0.3288680E-03  (-0.1494274E-04)
 number of electron     112.0000022 magnetization 
 augmentation part       25.2523155 magnetization 

 Broyden mixing:
  rms(total) = 0.53141E-02    rms(broyden)= 0.53089E-02
  rms(prec ) = 0.73749E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  1.0861  0.4607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6574.98506757
  -Hartree energ DENC   =      -907.48177484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80964664
  PAW double counting   =     15403.44723800   -14550.85507786
  entropy T*S    EENTRO =         0.00600234
  eigenvalues    EBANDS =      -255.36712892
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.71432504 eV

  energy without entropy =     -175.72032738  energy(sigma->0) =     -175.71632582


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




----------------------------------------- Iteration   25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.27: real time    0.27
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.57: real time    0.57

 eigenvalue-minimisations  :   665
 total energy-change (2. order) : 0.4391562E-05  (-0.4234000E-06)
 number of electron     112.0000022 magnetization 
 augmentation part       25.2523155 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6574.98506757
  -Hartree energ DENC   =      -907.46885512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80970632
  PAW double counting   =     15403.98220124   -14551.39148976
  entropy T*S    EENTRO =         0.00600236
  eigenvalues    EBANDS =      -255.37853595
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.71432065 eV

  energy without entropy =     -175.72032301  energy(sigma->0) =     -175.71632144


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4242       2 -36.3952       3 -36.8878       4 -36.4935       5 -33.6819
       6 -33.7418       7 -33.6360       8 -34.0123       9 -34.5517      10 -34.9781
      11 -34.6359      12 -34.4339      13 -39.2244      14 -38.8630      15 -38.7549
      16 -38.5685
 
 
 
 E-fermi :   6.4873     XC(G=0): -12.6528     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4015      2.00000
      2     -24.3673      2.00000
      3     -24.3507      2.00000
      4     -24.2985      2.00000
      5     -24.2735      2.00000
      6     -24.2530      2.00000
      7     -24.1468      2.00000
      8     -24.1173      2.00000
      9     -24.1006      2.00000
     10     -23.9924      2.00000
     11     -23.9492      2.00000
     12     -23.9221      2.00000
     13      -1.3713      2.00000
     14       1.2180      2.00000
     15       1.4093      2.00000
     16       1.5317      2.00000
     17       1.7357      2.00000
     18       1.7811      2.00000
     19       1.8555      2.00000
     20       2.0177      2.00000
     21       2.2340      2.00000
     22       2.3341      2.00000
     23       2.4674      2.00000
     24       2.6360      2.00000
     25       2.7191      2.00000
     26       2.8382      2.00000
     27       2.9225      2.00000
     28       3.1528      2.00000
     29       3.2233      2.00000
     30       3.2892      2.00000
     31       3.5324      2.00000
     32       3.5625      2.00000
     33       3.6408      2.00000
     34       3.7191      2.00000
     35       3.8648      2.00000
     36       3.9173      2.00000
     37       3.9875      2.00000
     38       4.0800      2.00000
     39       4.1883      2.00000
     40       4.3046      2.00000
     41       4.4076      2.00000
     42       4.6197      2.00000
     43       4.6857      2.00000
     44       4.7276      2.00000
     45       4.8478      2.00000
     46       5.0306      2.00000
     47       5.2103      2.00000
     48       5.3377      2.00000
     49       5.4443      2.00000
     50       5.4792      2.00000
     51       5.6908      2.00000
     52       5.7826      2.00000
     53       5.8505      2.00000
     54       6.0368      2.00000
     55       6.1409      2.00002
     56       6.4002      1.99998
     57       6.8916     -0.00000
     58       7.0004     -0.00000
     59       7.1460     -0.00000
     60       7.2924     -0.00000
     61       7.4793     -0.00000
     62       7.5067     -0.00000
     63       7.6054     -0.00000
     64       7.6643     -0.00000
     65       7.7469     -0.00000
     66       7.9623     -0.00000
     67       8.1051     -0.00000
     68       8.2270     -0.00000
     69       8.3085     -0.00000
     70       8.3406     -0.00000
     71       8.5610     -0.00000
     72       8.6050     -0.00000
     73       8.8952     -0.00000
     74       9.1310     -0.00000
     75       9.1795     -0.00000
     76       9.3247      0.00000
     77       9.3416      0.00000
     78       9.4348      0.00000
     79       9.5615      0.00000
     80       9.6045      0.00000
     81       9.7696      0.00000
     82       9.7969      0.00000
     83       9.8864      0.00000
     84      10.1186      0.00000
     85      10.1336      0.00000
     86      10.2196      0.00000
     87      10.3173      0.00000
     88      10.4592      0.00000
     89      10.7289      0.00000
     90      10.7917      0.00000
     91      10.9051      0.00000
     92      11.0598      0.00000
     93      11.1299      0.00000
     94      11.2266      0.00000
     95      11.3815      0.00000
     96      11.4119      0.00000
     97      11.4480      0.00000
     98      11.6855      0.00000
     99      11.9150      0.00000
    100      12.0384      0.00000
    101      12.0861      0.00000
    102      12.4500      0.00000
    103      12.5196      0.00000
    104      13.0268      0.00000
    105      13.1655      0.00000
    106      14.7930      0.00000
    107      15.2211      0.00000
    108      15.7872      0.00000
    109      16.0391      0.00000
    110      16.2174      0.00000
    111      16.7827      0.00000
    112      16.9786      0.00000
    113      17.2837      0.00000
    114      17.5010      0.00000
    115      17.6788      0.00000
    116      17.8949      0.00000
    117      18.1396      0.00000
    118      18.3999      0.00000
    119      18.7287      0.00000
    120      19.0486      0.00000
    121      19.3812      0.00000
    122      19.4864      0.00000
    123      19.5424      0.00000
    124      19.7242      0.00000
    125      20.0850      0.00000
    126      20.3357      0.00000
    127      20.3776      0.00000
    128      20.4639      0.00000
    129      20.5052      0.00000
    130      20.6409      0.00000
    131      20.7218      0.00000
    132      20.8188      0.00000
    133      21.1002      0.00000
    134      21.2898      0.00000
    135      21.6028      0.00000
    136      21.8318      0.00000
    137      22.1740      0.00000
    138      22.2743      0.00000
    139      22.3509      0.00000
    140      22.6588      0.00000
    141      22.7402      0.00000
    142      22.9851      0.00000
    143      23.1130      0.00000
    144      23.2136      0.00000
    145      23.2587      0.00000
    146      23.5998      0.00000
    147      23.8233      0.00000
    148      24.0093      0.00000
    149      24.2274      0.00000
    150      24.3889      0.00000
    151      24.5672      0.00000
    152      24.7790      0.00000
    153      24.9423      0.00000
    154      25.1945      0.00000
    155      25.3821      0.00000
    156      25.6720      0.00000
    157      25.8668      0.00000
    158      26.0084      0.00000
    159      26.0692      0.00000
    160      26.2338      0.00000
    161      26.4507      0.00000
    162      26.7419      0.00000
    163      27.0246      0.00000
    164      27.1422      0.00000
    165      27.4474      0.00000
    166      27.5331      0.00000
    167      27.7829      0.00000
    168      27.9821      0.00000
    169      28.1422      0.00000
    170      28.4160      0.00000
    171      28.5331      0.00000
    172      28.7426      0.00000
    173      28.9497      0.00000
    174      29.0063      0.00000
    175      29.4083      0.00000
    176      29.5441      0.00000
    177      29.6751      0.00000
    178      29.9409      0.00000
    179      30.1423      0.00000
    180      30.2844      0.00000
    181      30.4512      0.00000
    182      30.6230      0.00000
    183      30.9368      0.00000
    184      31.0998      0.00000
    185      31.2485      0.00000
    186      31.4168      0.00000
    187      31.6340      0.00000
    188      31.7354      0.00000
    189      32.0457      0.00000
    190      32.1925      0.00000
    191      32.2376      0.00000
    192      32.6674      0.00000
    193      32.7954      0.00000
    194      32.9899      0.00000
    195      33.0329      0.00000
    196      33.2066      0.00000
    197      33.3221      0.00000
    198      33.4218      0.00000
    199      33.5027      0.00000
    200      33.5676      0.00000
    201      33.7895      0.00000
    202      33.9467      0.00000
    203      34.0357      0.00000
    204      34.1513      0.00000
    205      34.1821      0.00000
    206      34.3139      0.00000
    207      34.4882      0.00000
    208      34.5748      0.00000
    209      34.5908      0.00000
    210      34.7231      0.00000
    211      34.9033      0.00000
    212      35.1183      0.00000
    213      35.3439      0.00000
    214      35.4953      0.00000
    215      35.5999      0.00000
    216      35.7661      0.00000
    217      35.8780      0.00000
    218      35.9772      0.00000
    219      36.2073      0.00000
    220      36.4569      0.00000
    221      36.6305      0.00000
    222      36.7893      0.00000
    223      36.9489      0.00000
    224      37.1174      0.00000
    225      37.2255      0.00000
    226      37.3298      0.00000
    227      37.5373      0.00000
    228      37.6491      0.00000
    229      37.7349      0.00000
    230      37.8687      0.00000
    231      37.9193      0.00000
    232      38.2250      0.00000
    233      38.3116      0.00000
    234      38.5753      0.00000
    235      38.7048      0.00000
    236      38.7269      0.00000
    237      38.8479      0.00000
    238      38.8873      0.00000
    239      39.0459      0.00000
    240      39.1972      0.00000
    241      39.3478      0.00000
    242      39.4600      0.00000
    243      39.6470      0.00000
    244      39.7283      0.00000
    245      40.0124      0.00000
    246      40.0637      0.00000
    247      40.1035      0.00000
    248      40.3784      0.00000
    249      40.4365      0.00000
    250      40.6459      0.00000
    251      40.8032      0.00000
    252      40.9381      0.00000
    253      41.0824      0.00000
    254      41.1151      0.00000
    255      41.2412      0.00000
    256      41.3222      0.00000
    257      41.3846      0.00000
    258      41.4507      0.00000
    259      41.5005      0.00000
    260      41.5223      0.00000
    261      41.6622      0.00000
    262      41.7159      0.00000
    263      41.7216      0.00000
    264      41.7700      0.00000
    265      41.7919      0.00000
    266      41.8227      0.00000
    267      41.8535      0.00000
    268      41.8668      0.00000
    269      41.8968      0.00000
    270      41.9190      0.00000
    271      42.0014      0.00000
    272      42.0218      0.00000
    273      42.0454      0.00000
    274      42.0691      0.00000
    275      42.1274      0.00000
    276      42.1475      0.00000
    277      42.1908      0.00000
    278      42.2125      0.00000
    279      42.2330      0.00000
    280      42.3135      0.00000
    281      42.3335      0.00000
    282      42.3462      0.00000
    283      42.3859      0.00000
    284      42.4203      0.00000
    285      42.4330      0.00000
    286      42.4522      0.00000
    287      42.5255      0.00000
    288      42.5367      0.00000
    289      42.5908      0.00000
    290      42.7773      0.00000
    291      42.9067      0.00000
    292      43.0565      0.00000
    293      43.1949      0.00000
    294      43.2346      0.00000
    295      43.3527      0.00000
    296      43.7043      0.00000
    297      43.7259      0.00000
    298      43.8337      0.00000
    299      43.9388      0.00000
    300      44.0908      0.00000
    301      44.4289      0.00000
    302      44.5001      0.00000
    303      44.6041      0.00000
    304      44.7523      0.00000
    305      45.0102      0.00000
    306      45.2188      0.00000
    307      45.2478      0.00000
    308      45.4544      0.00000
    309      45.6040      0.00000
    310      45.7716      0.00000
    311      45.9906      0.00000
    312      46.2166      0.00000
    313      46.3923      0.00000
    314      46.4741      0.00000
    315      46.7105      0.00000
    316      46.7283      0.00000
    317      46.8278      0.00000
    318      46.9203      0.00000
    319      46.9401      0.00000
    320      47.0456      0.00000
    321      47.1765      0.00000
    322      47.2616      0.00000
    323      47.3755      0.00000
    324      47.4156      0.00000
    325      47.4695      0.00000
    326      47.5480      0.00000
    327      47.6325      0.00000
    328      47.6836      0.00000
    329      47.7610      0.00000
    330      47.8043      0.00000
    331      47.8090      0.00000
    332      47.8213      0.00000
    333      48.0151      0.00000
    334      48.0624      0.00000
    335      48.0996      0.00000
    336      48.2700      0.00000
    337      48.4374      0.00000
    338      48.5827      0.00000
    339      48.6496      0.00000
    340      48.7564      0.00000
    341      48.9777      0.00000
    342      49.1365      0.00000
    343      49.1560      0.00000
    344      49.3600      0.00000
    345      49.5151      0.00000
    346      49.7155      0.00000
    347      50.0765      0.00000
    348      50.0978      0.00000
    349      50.2176      0.00000
    350      50.3179      0.00000
    351      50.5601      0.00000
    352      50.6955      0.00000
    353      50.7416      0.00000
    354      50.8823      0.00000
    355      51.0393      0.00000
    356      51.2804      0.00000
    357      51.4243      0.00000
    358      51.6310      0.00000
    359      51.6701      0.00000
    360      51.7965      0.00000
    361      51.9851      0.00000
    362      52.1608      0.00000
    363      52.4277      0.00000
    364      52.5415      0.00000
    365      52.6231      0.00000
    366      52.8400      0.00000
    367      52.8856      0.00000
    368      52.9810      0.00000
    369      53.0784      0.00000
    370      53.3425      0.00000
    371      53.3971      0.00000
    372      53.4554      0.00000
    373      53.6855      0.00000
    374      53.7902      0.00000
    375      53.8201      0.00000
    376      53.9820      0.00000
    377      54.0896      0.00000
    378      54.2413      0.00000
    379      54.3912      0.00000
    380      54.4864      0.00000
    381      54.6341      0.00000
    382      54.7374      0.00000
    383      54.9473      0.00000
    384      55.1249      0.00000
    385      55.3721      0.00000
    386      55.5040      0.00000
    387      55.6158      0.00000
    388      55.6866      0.00000
    389      55.8632      0.00000
    390      56.0060      0.00000
    391      56.0340      0.00000
    392      56.3562      0.00000
    393      56.4574      0.00000
    394      56.5520      0.00000
    395      56.6093      0.00000
    396      56.8306      0.00000
    397      57.0120      0.00000
    398      57.0947      0.00000
    399      57.1699      0.00000
    400      57.3224      0.00000
    401      57.5435      0.00000
    402      57.5943      0.00000
    403      57.6287      0.00000
    404      57.7055      0.00000
    405      57.8910      0.00000
    406      57.9164      0.00000
    407      58.0820      0.00000
    408      58.4377      0.00000
    409      58.6128      0.00000
    410      58.7429      0.00000
    411      58.8685      0.00000
    412      58.9078      0.00000
    413      58.9851      0.00000
    414      59.0546      0.00000
    415      59.2092      0.00000
    416      59.3865      0.00000
    417      59.4946      0.00000
    418      59.6403      0.00000
    419      59.8133      0.00000
    420      59.9466      0.00000
    421      60.0614      0.00000
    422      60.2278      0.00000
    423      60.4361      0.00000
    424      60.5689      0.00000
    425      60.7774      0.00000
    426      60.8940      0.00000
    427      60.9501      0.00000
    428      61.2418      0.00000
    429      61.2689      0.00000
    430      61.4667      0.00000
    431      61.4802      0.00000
    432      61.7267      0.00000
    433      61.8626      0.00000
    434      62.0053      0.00000
    435      62.1397      0.00000
    436      62.2234      0.00000
    437      62.3147      0.00000
    438      62.3931      0.00000
    439      62.4345      0.00000
    440      62.6269      0.00000
    441      62.7330      0.00000
    442      62.8197      0.00000
    443      62.9750      0.00000
    444      63.0642      0.00000
    445      63.2752      0.00000
    446      63.3701      0.00000
    447      63.5062      0.00000
    448      63.7633      0.00000
    449      63.8436      0.00000
    450      63.9344      0.00000
    451      64.1571      0.00000
    452      64.2368      0.00000
    453      64.3767      0.00000
    454      64.4404      0.00000
    455      64.5678      0.00000
    456      64.6677      0.00000
    457      64.8077      0.00000
    458      64.9129      0.00000
    459      65.0040      0.00000
    460      65.1724      0.00000
    461      65.3481      0.00000
    462      65.4381      0.00000
    463      65.5653      0.00000
    464      65.6214      0.00000
    465      65.8003      0.00000
    466      66.0340      0.00000
    467      66.1183      0.00000
    468      66.3529      0.00000
    469      66.4840      0.00000
    470      66.5878      0.00000
    471      66.8613      0.00000
    472      67.0357      0.00000
    473      67.2998      0.00000
    474      67.3492      0.00000
    475      67.5192      0.00000
    476      67.5631      0.00000
    477      67.9393      0.00000
    478      68.1388      0.00000
    479      68.2672      0.00000
    480      68.4512      0.00000
    481      68.7372      0.00000
    482      68.8307      0.00000
    483      69.0656      0.00000
    484      69.3106      0.00000
    485      69.4688      0.00000
    486      69.7897      0.00000
    487      70.0492      0.00000
    488      70.4292      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.193   0.004  -0.001  -0.011   0.001  -7.419   0.004  -0.001
  0.004  -7.213   0.009  -0.001  -0.001   0.004  -7.439   0.009
 -0.001   0.009  -7.240   0.004   0.006  -0.001   0.009  -7.466
 -0.011  -0.001   0.004  -7.217   0.008  -0.011  -0.001   0.004
  0.001  -0.001   0.006   0.008  -7.223   0.001  -0.001   0.006
 -7.419   0.004  -0.001  -0.011   0.001  -7.635   0.004  -0.001
  0.004  -7.439   0.009  -0.001  -0.001   0.004  -7.655   0.009
 -0.001   0.009  -7.466   0.004   0.006  -0.001   0.009  -7.682
 -0.011  -0.001   0.004  -7.443   0.008  -0.010  -0.001   0.004
  0.001  -0.001   0.006   0.008  -7.449   0.001  -0.002   0.006
  0.001   0.004   0.009  -0.004   0.003   0.000   0.004   0.009
  0.002   0.009   0.020  -0.007   0.005   0.002   0.009   0.020
  0.005   0.017   0.016  -0.012   0.026   0.005   0.018   0.016
 -0.012  -0.027   0.002   0.007   0.001  -0.012  -0.028   0.002
 -0.029  -0.012   0.004   0.020  -0.005  -0.029  -0.012   0.004
  0.007   0.025   0.022  -0.014   0.036   0.007   0.025   0.022
 -0.014  -0.037   0.006   0.009   0.001  -0.014  -0.037   0.005
 -0.038  -0.014   0.004   0.027  -0.005  -0.039  -0.014   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.187   0.173   0.179  -0.291  -0.174  -2.935  -0.109  -0.224   0.196   0.190  -0.079  -0.014  -0.033   0.014   0.026   0.008
  0.173   2.154  -0.245  -0.327   0.193  -0.116  -2.935   0.375   0.306  -0.256  -0.103  -0.009  -0.088   0.045  -0.014   0.010
  0.179  -0.245   2.293  -0.094   0.009  -0.208   0.362  -3.317   0.089  -0.043  -0.027  -0.008  -0.054  -0.079   0.008   0.005
 -0.291  -0.327  -0.094   1.955  -0.084   0.188   0.305   0.092  -2.651   0.085   0.156   0.006  -0.020  -0.065  -0.120  -0.001
 -0.174   0.193   0.009  -0.084   2.452   0.188  -0.246  -0.044   0.078  -3.522   0.058  -0.002  -0.045  -0.006  -0.047   0.000
 -2.935  -0.116  -0.208   0.188   0.188   4.877   0.014   0.275  -0.244  -0.211  -0.039   0.009  -0.008  -0.018  -0.085  -0.000
 -0.109  -2.935   0.362   0.305  -0.246   0.014   4.776  -0.404  -0.323   0.298  -0.108   0.008   0.070  -0.097  -0.021  -0.001
 -0.224   0.375  -3.317   0.092  -0.044   0.275  -0.404   5.039  -0.075   0.104  -0.094   0.013   0.053   0.091   0.003  -0.001
  0.196   0.306   0.089  -2.651   0.078  -0.244  -0.323  -0.075   4.385  -0.059  -0.227  -0.007  -0.026   0.106   0.195  -0.002
  0.190  -0.256  -0.043   0.085  -3.522  -0.211   0.298   0.104  -0.059   5.291  -0.107   0.004  -0.005   0.039   0.066   0.009
 -0.079  -0.103  -0.027   0.156   0.058  -0.039  -0.108  -0.094  -0.227  -0.107   1.962  -0.092  -0.054   0.044   0.034   0.000
 -0.014  -0.009  -0.008   0.006  -0.002   0.009   0.008   0.013  -0.007   0.004  -0.092   0.006   0.004  -0.002  -0.001  -0.000
 -0.033  -0.088  -0.054  -0.020  -0.045  -0.008   0.070   0.053  -0.026  -0.005  -0.054   0.004   0.260   0.002  -0.006  -0.029
  0.014   0.045  -0.079  -0.065  -0.006  -0.018  -0.097   0.091   0.106   0.039   0.044  -0.002   0.002   0.247   0.015  -0.001
  0.026  -0.014   0.008  -0.120  -0.047  -0.085  -0.021   0.003   0.195   0.066   0.034  -0.001  -0.006   0.015   0.244  -0.000
  0.008   0.010   0.005  -0.001   0.000  -0.000  -0.001  -0.001  -0.002   0.009   0.000  -0.000  -0.029  -0.001  -0.000   0.004
 -0.005  -0.003   0.010   0.011   0.000  -0.002   0.001  -0.014  -0.011  -0.003   0.000   0.000  -0.001  -0.028  -0.001  -0.000
 -0.002  -0.000  -0.004   0.015   0.007  -0.003  -0.002   0.003  -0.014  -0.010  -0.002   0.000   0.001  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.571E+02 -.113E+02 0.160E+02   -.571E+02 0.126E+02 -.163E+02   -.349E+00 0.160E+01 0.105E+01   -.119E-01 -.577E-02 -.954E-02
   0.243E+02 0.475E+02 -.188E+02   -.241E+02 -.501E+02 0.163E+02   -.246E+00 0.749E+00 0.102E+01   -.132E-01 0.421E-02 -.661E-02
   -.520E+02 0.316E+02 0.418E+01   0.511E+02 -.345E+02 -.510E+01   0.253E+01 0.983E-01 0.188E+01   0.268E-01 0.202E-01 0.161E-01
   -.794E+02 -.409E+02 0.173E+01   0.805E+02 0.443E+02 -.615E+00   -.158E+01 -.486E+00 -.301E+01   0.444E-02 0.227E-01 0.227E-01
   -.773E+01 -.271E+02 -.207E+02   0.969E+01 0.265E+02 0.228E+02   -.111E+01 0.502E+00 -.901E+00   0.151E-01 0.320E-01 -.312E-01
   0.154E+02 -.667E+02 0.927E+01   -.160E+02 0.680E+02 -.802E+01   0.575E+00 -.492E-01 -.753E+00   0.512E-01 0.499E-01 0.210E-01
   0.527E+01 0.666E+02 0.170E+02   -.198E+01 -.666E+02 -.148E+02   -.202E+01 -.148E+01 -.163E+01   0.854E-03 -.406E-01 0.206E-01
   0.103E+01 0.215E+02 -.237E+02   -.231E+01 -.210E+02 0.243E+02   0.974E+00 -.311E+00 -.983E+00   0.286E-02 -.482E-01 -.183E-01
   0.548E+01 -.382E+01 -.149E+02   -.505E+01 0.376E+01 0.137E+02   -.592E+00 -.103E+01 0.127E+01   -.102E-01 0.166E-01 0.124E-02
   0.509E+02 0.174E+02 0.162E+02   -.499E+02 -.184E+02 -.169E+02   -.244E+00 -.995E+00 0.693E+00   -.243E-01 -.104E-01 0.813E-02
   -.523E+02 -.210E+02 0.138E+02   0.532E+02 0.209E+02 -.135E+02   0.237E+00 0.325E+00 -.928E+00   0.110E-01 -.192E-03 -.190E-01
   0.687E+02 0.110E+01 0.313E+02   -.693E+02 -.119E+01 -.315E+02   -.686E+00 -.212E+00 -.202E+01   -.186E-01 0.747E-02 0.286E-02
   -.450E+02 -.500E+01 -.381E+01   0.457E+02 0.527E+01 0.388E+01   -.117E+01 0.631E+00 0.867E+00   0.172E-01 0.633E-02 -.146E-01
   -.280E+02 0.308E+02 -.363E+01   0.258E+02 -.305E+02 0.289E+01   0.990E+00 0.254E+00 -.236E+00   0.149E-02 -.334E-01 0.137E-01
   -.129E+02 -.228E+02 -.227E+02   0.138E+02 0.238E+02 0.234E+02   -.240E+01 0.438E+00 0.256E+00   0.215E-01 -.270E-01 -.227E-02
   0.534E+02 -.176E+02 0.189E+01   -.541E+02 0.173E+02 -.613E+00   0.861E+00 -.307E+00 0.258E+00   -.220E-01 0.227E-01 -.108E-01
 -----------------------------------------------------------------------------------------------
   0.418E+01 0.256E+00 0.318E+01   -.426E-13 -.213E-13 -.218E-13   -.423E+01 -.275E+00 -.317E+01   0.522E-01 0.165E-01 -.603E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.47249      1.59107      5.45640        -0.415776      2.947994      0.730883
      5.99234      4.37374      6.23383        -0.073922     -1.899565     -1.516533
      1.66085      4.65686      1.61941         1.747909     -2.790265      0.972532
      2.71013      0.09093      2.55781        -0.478813      2.885392     -1.875953
      0.41984      0.07130      0.26559         0.869495     -0.042958      1.197145
      0.27549      6.39014      3.44509         0.065829      1.255846      0.509728
      6.44470      3.32825      3.69313         1.267759     -1.574686      0.597835
      3.62057      3.16204      6.41931        -0.307000      0.151811     -0.372846
      3.70740      0.03304      0.25683        -0.178385     -1.080418      0.156513
      5.08748      1.81823      2.19731         0.735071     -2.017680     -0.011168
      2.14026      1.19260      4.92415         1.124135      0.182042     -0.618163
      5.10112      4.82171      2.12382        -1.305501     -0.296800     -2.232743
      1.95388      4.56845      4.97991        -0.445450      0.907817      0.920388
      3.05208      3.04496      3.12256        -1.215181      0.537254     -0.964968
      1.23290      2.26247      0.94296        -1.512781      1.420471      0.982579
      4.33605      5.58697      4.39448         0.128716     -0.588671      1.522777
 -----------------------------------------------------------------------------------
    total drift:                                0.006104     -0.002415     -0.001993


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.71432065 eV

  energy  without entropy=     -175.72032301  energy(sigma->0) =     -175.71632144
 
 d Force =-0.9796361E-02[-0.197E-01, 0.136E-03]  d Energy =-0.8882216E-02-0.914E-03
 d Force = 0.1238883E+01[ 0.110E+01, 0.138E+01]  d Ewald  = 0.1238533E+01 0.351E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.714321  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.387627 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.017
     LOOP+:  cpu time    3.91: real time    3.93


----------------------------------------- Iteration   26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.23: real time    1.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.4544616E-02  (-0.9731705E-04)
 number of electron     112.0000018 magnetization 
 augmentation part       25.2526635 magnetization 

 Broyden mixing:
  rms(total) = 0.14561E-01    rms(broyden)= 0.14247E-01
  rms(prec ) = 0.28868E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6576.23495072
  -Hartree energ DENC   =      -906.19561600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81398883
  PAW double counting   =     15399.97252857   -14547.38208520
  entropy T*S    EENTRO =         0.00832518
  eigenvalues    EBANDS =      -255.39512389
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.70978042 eV

  energy without entropy =     -175.71810560  energy(sigma->0) =     -175.71255548


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4098034E-03  (-0.6116208E-03)
 number of electron     112.0000017 magnetization 
 augmentation part       25.2510142 magnetization 

 Broyden mixing:
  rms(total) = 0.17545E-01    rms(broyden)= 0.17524E-01
  rms(prec ) = 0.31540E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3963
  0.3963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6576.23495072
  -Hartree energ DENC   =      -906.28603774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81080095
  PAW double counting   =     15399.68666527   -14547.09193897
  entropy T*S    EENTRO =         0.00892995
  eigenvalues    EBANDS =      -255.31318752
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.71019023 eV

  energy without entropy =     -175.71912018  energy(sigma->0) =     -175.71316688


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   958
 total energy-change (2. order) : 0.3911127E-03  (-0.1328334E-04)
 number of electron     112.0000018 magnetization 
 augmentation part       25.2514447 magnetization 

 Broyden mixing:
  rms(total) = 0.62821E-02    rms(broyden)= 0.62765E-02
  rms(prec ) = 0.88112E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9197
  1.3780  0.4614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6576.23495072
  -Hartree energ DENC   =      -906.25497185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81241132
  PAW double counting   =     15399.50199606   -14546.90728131
  entropy T*S    EENTRO =         0.00876915
  eigenvalues    EBANDS =      -255.34207959
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.70979911 eV

  energy without entropy =     -175.71856827  energy(sigma->0) =     -175.71272217


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




----------------------------------------- Iteration   26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.27: real time    0.27
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.57: real time    0.57

 eigenvalue-minimisations  :   687
 total energy-change (2. order) : 0.1830601E-04  (-0.5761600E-06)
 number of electron     112.0000018 magnetization 
 augmentation part       25.2514447 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6576.23495072
  -Hartree energ DENC   =      -906.23413077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81389641
  PAW double counting   =     15400.03851043   -14547.44330514
  entropy T*S    EENTRO =         0.00883831
  eigenvalues    EBANDS =      -255.36197697
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.70978081 eV

  energy without entropy =     -175.71861912  energy(sigma->0) =     -175.71272691


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4189       2 -36.3984       3 -36.8904       4 -36.4975       5 -33.6791
       6 -33.7431       7 -33.6326       8 -34.0272       9 -34.5602      10 -34.9458
      11 -34.6364      12 -34.4330      13 -39.2362      14 -38.8634      15 -38.7490
      16 -38.5722
 
 
 
 E-fermi :   6.8031     XC(G=0): -12.6531     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4126      2.00000
      2     -24.3707      2.00000
      3     -24.3576      2.00000
      4     -24.3021      2.00000
      5     -24.2743      2.00000
      6     -24.2516      2.00000
      7     -24.1499      2.00000
      8     -24.1187      2.00000
      9     -24.0989      2.00000
     10     -23.9889      2.00000
     11     -23.9469      2.00000
     12     -23.9225      2.00000
     13      -1.3722      2.00000
     14       1.2171      2.00000
     15       1.4070      2.00000
     16       1.5299      2.00000
     17       1.7348      2.00000
     18       1.7819      2.00000
     19       1.8565      2.00000
     20       2.0225      2.00000
     21       2.2369      2.00000
     22       2.3346      2.00000
     23       2.4688      2.00000
     24       2.6327      2.00000
     25       2.7195      2.00000
     26       2.8486      2.00000
     27       2.9262      2.00000
     28       3.1489      2.00000
     29       3.2168      2.00000
     30       3.2892      2.00000
     31       3.5317      2.00000
     32       3.5656      2.00000
     33       3.6404      2.00000
     34       3.7136      2.00000
     35       3.8546      2.00000
     36       3.9206      2.00000
     37       3.9784      2.00000
     38       4.0775      2.00000
     39       4.1884      2.00000
     40       4.3024      2.00000
     41       4.4151      2.00000
     42       4.6216      2.00000
     43       4.6932      2.00000
     44       4.7249      2.00000
     45       4.8505      2.00000
     46       5.0300      2.00000
     47       5.2178      2.00000
     48       5.3485      2.00000
     49       5.4534      2.00000
     50       5.4872      2.00000
     51       5.6876      2.00000
     52       5.7703      2.00000
     53       5.8423      2.00000
     54       6.0552      2.00000
     55       6.1466      2.00000
     56       6.3976      2.00000
     57       6.8859      0.01983
     58       7.0029     -0.01980
     59       7.1466     -0.00003
     60       7.2955     -0.00000
     61       7.4718     -0.00000
     62       7.5115     -0.00000
     63       7.6123     -0.00000
     64       7.6701     -0.00000
     65       7.7553     -0.00000
     66       7.9654     -0.00000
     67       8.1082     -0.00000
     68       8.2221     -0.00000
     69       8.3082     -0.00000
     70       8.3368     -0.00000
     71       8.5568     -0.00000
     72       8.5983     -0.00000
     73       8.9091     -0.00000
     74       9.1278     -0.00000
     75       9.1764     -0.00000
     76       9.3205     -0.00000
     77       9.3321     -0.00000
     78       9.4284     -0.00000
     79       9.5709     -0.00000
     80       9.6014     -0.00000
     81       9.7617      0.00000
     82       9.7994      0.00000
     83       9.8765      0.00000
     84      10.1111      0.00000
     85      10.1469      0.00000
     86      10.2189      0.00000
     87      10.2991      0.00000
     88      10.4588      0.00000
     89      10.7354      0.00000
     90      10.7976      0.00000
     91      10.9027      0.00000
     92      11.0622      0.00000
     93      11.1160      0.00000
     94      11.2285      0.00000
     95      11.3778      0.00000
     96      11.4201      0.00000
     97      11.4589      0.00000
     98      11.6850      0.00000
     99      11.8863      0.00000
    100      12.0396      0.00000
    101      12.0796      0.00000
    102      12.4441      0.00000
    103      12.5169      0.00000
    104      13.0293      0.00000
    105      13.1747      0.00000
    106      14.7694      0.00000
    107      15.2161      0.00000
    108      15.7840      0.00000
    109      16.0491      0.00000
    110      16.2326      0.00000
    111      16.7879      0.00000
    112      16.9841      0.00000
    113      17.2917      0.00000
    114      17.5045      0.00000
    115      17.6577      0.00000
    116      17.8976      0.00000
    117      18.1446      0.00000
    118      18.4046      0.00000
    119      18.7498      0.00000
    120      19.0514      0.00000
    121      19.3892      0.00000
    122      19.4798      0.00000
    123      19.5473      0.00000
    124      19.7226      0.00000
    125      20.1195      0.00000
    126      20.3473      0.00000
    127      20.3770      0.00000
    128      20.4604      0.00000
    129      20.4958      0.00000
    130      20.6431      0.00000
    131      20.7060      0.00000
    132      20.8163      0.00000
    133      21.1078      0.00000
    134      21.3017      0.00000
    135      21.6072      0.00000
    136      21.8449      0.00000
    137      22.1863      0.00000
    138      22.2656      0.00000
    139      22.3632      0.00000
    140      22.6631      0.00000
    141      22.7500      0.00000
    142      22.9879      0.00000
    143      23.1027      0.00000
    144      23.1970      0.00000
    145      23.2320      0.00000
    146      23.5924      0.00000
    147      23.8093      0.00000
    148      24.0055      0.00000
    149      24.2018      0.00000
    150      24.4053      0.00000
    151      24.5876      0.00000
    152      24.7973      0.00000
    153      24.9405      0.00000
    154      25.1839      0.00000
    155      25.3674      0.00000
    156      25.6624      0.00000
    157      25.8549      0.00000
    158      26.0250      0.00000
    159      26.0513      0.00000
    160      26.2303      0.00000
    161      26.4296      0.00000
    162      26.7505      0.00000
    163      27.0132      0.00000
    164      27.1474      0.00000
    165      27.4380      0.00000
    166      27.5469      0.00000
    167      27.7946      0.00000
    168      27.9831      0.00000
    169      28.1357      0.00000
    170      28.4317      0.00000
    171      28.5418      0.00000
    172      28.7389      0.00000
    173      28.9186      0.00000
    174      29.0063      0.00000
    175      29.4109      0.00000
    176      29.5457      0.00000
    177      29.6698      0.00000
    178      29.9375      0.00000
    179      30.1481      0.00000
    180      30.2712      0.00000
    181      30.4316      0.00000
    182      30.6324      0.00000
    183      30.9516      0.00000
    184      31.1131      0.00000
    185      31.2887      0.00000
    186      31.4104      0.00000
    187      31.6261      0.00000
    188      31.7172      0.00000
    189      32.0386      0.00000
    190      32.1898      0.00000
    191      32.2423      0.00000
    192      32.6704      0.00000
    193      32.8099      0.00000
    194      32.9798      0.00000
    195      33.0342      0.00000
    196      33.2149      0.00000
    197      33.3072      0.00000
    198      33.3996      0.00000
    199      33.4995      0.00000
    200      33.5765      0.00000
    201      33.7947      0.00000
    202      33.9293      0.00000
    203      34.0408      0.00000
    204      34.1700      0.00000
    205      34.2018      0.00000
    206      34.3025      0.00000
    207      34.4765      0.00000
    208      34.5733      0.00000
    209      34.5933      0.00000
    210      34.7329      0.00000
    211      34.9037      0.00000
    212      35.1185      0.00000
    213      35.3450      0.00000
    214      35.4941      0.00000
    215      35.6005      0.00000
    216      35.7702      0.00000
    217      35.8684      0.00000
    218      35.9773      0.00000
    219      36.2216      0.00000
    220      36.4768      0.00000
    221      36.6418      0.00000
    222      36.7861      0.00000
    223      36.9246      0.00000
    224      37.1107      0.00000
    225      37.2016      0.00000
    226      37.3357      0.00000
    227      37.5371      0.00000
    228      37.6570      0.00000
    229      37.7308      0.00000
    230      37.8734      0.00000
    231      37.9211      0.00000
    232      38.2126      0.00000
    233      38.3266      0.00000
    234      38.5582      0.00000
    235      38.7190      0.00000
    236      38.7202      0.00000
    237      38.8516      0.00000
    238      38.8974      0.00000
    239      39.0375      0.00000
    240      39.2067      0.00000
    241      39.3437      0.00000
    242      39.4694      0.00000
    243      39.6381      0.00000
    244      39.7213      0.00000
    245      40.0181      0.00000
    246      40.0708      0.00000
    247      40.1267      0.00000
    248      40.3803      0.00000
    249      40.4220      0.00000
    250      40.6596      0.00000
    251      40.8069      0.00000
    252      40.9383      0.00000
    253      41.0790      0.00000
    254      41.1165      0.00000
    255      41.2301      0.00000
    256      41.3162      0.00000
    257      41.3635      0.00000
    258      41.4477      0.00000
    259      41.4932      0.00000
    260      41.5126      0.00000
    261      41.6630      0.00000
    262      41.7138      0.00000
    263      41.7190      0.00000
    264      41.7709      0.00000
    265      41.7941      0.00000
    266      41.8257      0.00000
    267      41.8608      0.00000
    268      41.8642      0.00000
    269      41.8911      0.00000
    270      41.9309      0.00000
    271      42.0031      0.00000
    272      42.0313      0.00000
    273      42.0500      0.00000
    274      42.0635      0.00000
    275      42.1302      0.00000
    276      42.1493      0.00000
    277      42.1927      0.00000
    278      42.2149      0.00000
    279      42.2342      0.00000
    280      42.3067      0.00000
    281      42.3328      0.00000
    282      42.3440      0.00000
    283      42.3802      0.00000
    284      42.4199      0.00000
    285      42.4313      0.00000
    286      42.4536      0.00000
    287      42.5231      0.00000
    288      42.5385      0.00000
    289      42.5838      0.00000
    290      42.7788      0.00000
    291      42.8846      0.00000
    292      43.0393      0.00000
    293      43.1903      0.00000
    294      43.2326      0.00000
    295      43.3536      0.00000
    296      43.6946      0.00000
    297      43.7145      0.00000
    298      43.8277      0.00000
    299      43.9201      0.00000
    300      44.1008      0.00000
    301      44.4192      0.00000
    302      44.5209      0.00000
    303      44.5943      0.00000
    304      44.7345      0.00000
    305      45.0244      0.00000
    306      45.2186      0.00000
    307      45.2810      0.00000
    308      45.4726      0.00000
    309      45.6172      0.00000
    310      45.7613      0.00000
    311      45.9669      0.00000
    312      46.2241      0.00000
    313      46.3882      0.00000
    314      46.4855      0.00000
    315      46.7102      0.00000
    316      46.7463      0.00000
    317      46.8180      0.00000
    318      46.9307      0.00000
    319      46.9611      0.00000
    320      47.0468      0.00000
    321      47.1733      0.00000
    322      47.2689      0.00000
    323      47.3419      0.00000
    324      47.4038      0.00000
    325      47.4612      0.00000
    326      47.5454      0.00000
    327      47.6262      0.00000
    328      47.6850      0.00000
    329      47.7504      0.00000
    330      47.7970      0.00000
    331      47.8067      0.00000
    332      47.8146      0.00000
    333      48.0241      0.00000
    334      48.0468      0.00000
    335      48.0954      0.00000
    336      48.2592      0.00000
    337      48.4349      0.00000
    338      48.5909      0.00000
    339      48.6705      0.00000
    340      48.7542      0.00000
    341      48.9796      0.00000
    342      49.1439      0.00000
    343      49.1677      0.00000
    344      49.3401      0.00000
    345      49.5241      0.00000
    346      49.7407      0.00000
    347      50.0655      0.00000
    348      50.1147      0.00000
    349      50.2122      0.00000
    350      50.3177      0.00000
    351      50.5598      0.00000
    352      50.6889      0.00000
    353      50.7246      0.00000
    354      50.8856      0.00000
    355      51.0411      0.00000
    356      51.2683      0.00000
    357      51.4383      0.00000
    358      51.6307      0.00000
    359      51.6875      0.00000
    360      51.8169      0.00000
    361      51.9768      0.00000
    362      52.1643      0.00000
    363      52.4183      0.00000
    364      52.5439      0.00000
    365      52.6411      0.00000
    366      52.8359      0.00000
    367      52.8661      0.00000
    368      53.0092      0.00000
    369      53.0732      0.00000
    370      53.3646      0.00000
    371      53.4129      0.00000
    372      53.4570      0.00000
    373      53.7188      0.00000
    374      53.7742      0.00000
    375      53.7949      0.00000
    376      53.9815      0.00000
    377      54.1021      0.00000
    378      54.2591      0.00000
    379      54.3958      0.00000
    380      54.4731      0.00000
    381      54.6333      0.00000
    382      54.7114      0.00000
    383      54.9449      0.00000
    384      55.1216      0.00000
    385      55.3601      0.00000
    386      55.4921      0.00000
    387      55.5925      0.00000
    388      55.6736      0.00000
    389      55.8906      0.00000
    390      56.0020      0.00000
    391      56.0577      0.00000
    392      56.3477      0.00000
    393      56.4707      0.00000
    394      56.5378      0.00000
    395      56.6348      0.00000
    396      56.8256      0.00000
    397      56.9939      0.00000
    398      57.1084      0.00000
    399      57.1973      0.00000
    400      57.3340      0.00000
    401      57.5399      0.00000
    402      57.5923      0.00000
    403      57.6362      0.00000
    404      57.7001      0.00000
    405      57.9089      0.00000
    406      57.9253      0.00000
    407      58.0752      0.00000
    408      58.4112      0.00000
    409      58.6010      0.00000
    410      58.7619      0.00000
    411      58.8685      0.00000
    412      58.9145      0.00000
    413      58.9886      0.00000
    414      59.0481      0.00000
    415      59.2049      0.00000
    416      59.3940      0.00000
    417      59.4975      0.00000
    418      59.6354      0.00000
    419      59.8091      0.00000
    420      59.9473      0.00000
    421      60.0835      0.00000
    422      60.2245      0.00000
    423      60.4510      0.00000
    424      60.5414      0.00000
    425      60.7966      0.00000
    426      60.8908      0.00000
    427      60.9434      0.00000
    428      61.2397      0.00000
    429      61.3035      0.00000
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    432      61.7068      0.00000
    433      61.8527      0.00000
    434      61.9832      0.00000
    435      62.1327      0.00000
    436      62.2014      0.00000
    437      62.3270      0.00000
    438      62.3777      0.00000
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    440      62.6535      0.00000
    441      62.7415      0.00000
    442      62.8261      0.00000
    443      62.9657      0.00000
    444      63.0459      0.00000
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    446      63.3500      0.00000
    447      63.4913      0.00000
    448      63.7831      0.00000
    449      63.8465      0.00000
    450      63.9252      0.00000
    451      64.1714      0.00000
    452      64.2134      0.00000
    453      64.3817      0.00000
    454      64.4530      0.00000
    455      64.5552      0.00000
    456      64.6817      0.00000
    457      64.8186      0.00000
    458      64.8998      0.00000
    459      64.9832      0.00000
    460      65.1802      0.00000
    461      65.3218      0.00000
    462      65.4488      0.00000
    463      65.5777      0.00000
    464      65.6099      0.00000
    465      65.7964      0.00000
    466      66.0440      0.00000
    467      66.1077      0.00000
    468      66.3546      0.00000
    469      66.4827      0.00000
    470      66.5848      0.00000
    471      66.8619      0.00000
    472      67.0414      0.00000
    473      67.3164      0.00000
    474      67.3339      0.00000
    475      67.5408      0.00000
    476      67.5568      0.00000
    477      67.9197      0.00000
    478      68.1450      0.00000
    479      68.2719      0.00000
    480      68.4250      0.00000
    481      68.7031      0.00000
    482      68.8502      0.00000
    483      69.0441      0.00000
    484      69.3208      0.00000
    485      69.4466      0.00000
    486      69.5702      0.00000
    487      70.1169      0.00000
    488      70.2330      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.191   0.004  -0.001  -0.011   0.001  -7.417   0.004  -0.001
  0.004  -7.212   0.008  -0.001  -0.001   0.004  -7.438   0.008
 -0.001   0.008  -7.239   0.004   0.006  -0.001   0.008  -7.465
 -0.011  -0.001   0.004  -7.215   0.008  -0.011  -0.001   0.004
  0.001  -0.001   0.006   0.008  -7.221   0.001  -0.001   0.006
 -7.417   0.004  -0.001  -0.011   0.001  -7.633   0.004  -0.001
  0.004  -7.438   0.008  -0.001  -0.001   0.004  -7.653   0.008
 -0.001   0.008  -7.465   0.004   0.006  -0.001   0.008  -7.680
 -0.011  -0.001   0.004  -7.441   0.008  -0.011  -0.001   0.004
  0.001  -0.001   0.006   0.008  -7.447   0.001  -0.001   0.006
  0.000   0.004   0.010  -0.004   0.002   0.000   0.004   0.010
  0.002   0.010   0.020  -0.007   0.005   0.001   0.010   0.020
  0.008   0.017   0.017  -0.012   0.027   0.008   0.017   0.017
 -0.012  -0.029   0.001   0.010   0.001  -0.012  -0.029   0.001
 -0.031  -0.012   0.003   0.020  -0.003  -0.031  -0.012   0.003
  0.011   0.024   0.023  -0.014   0.038   0.012   0.024   0.023
 -0.014  -0.039   0.005   0.013   0.001  -0.014  -0.040   0.005
 -0.041  -0.014   0.002   0.026  -0.002  -0.042  -0.014   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.211   0.206   0.176  -0.330  -0.173  -2.958  -0.142  -0.225   0.233   0.191  -0.082  -0.014  -0.036   0.014   0.030   0.008
  0.206   2.201  -0.252  -0.337   0.219  -0.148  -2.984   0.382   0.310  -0.288  -0.097  -0.011  -0.090   0.048  -0.012   0.011
  0.176  -0.252   2.306  -0.096   0.014  -0.209   0.370  -3.335   0.086  -0.047  -0.033  -0.008  -0.055  -0.081   0.012   0.004
 -0.330  -0.337  -0.096   1.974  -0.075   0.223   0.309   0.089  -2.676   0.073   0.155   0.007  -0.020  -0.071  -0.122  -0.001
 -0.173   0.219   0.014  -0.075   2.451   0.189  -0.278  -0.049   0.066  -3.521   0.055  -0.002  -0.050  -0.005  -0.053   0.000
 -2.958  -0.148  -0.209   0.223   0.189   4.893   0.050   0.276  -0.280  -0.208  -0.035   0.009  -0.004  -0.016  -0.088   0.001
 -0.142  -2.984   0.370   0.309  -0.278   0.050   4.829  -0.413  -0.324   0.338  -0.120   0.010   0.073  -0.101  -0.021  -0.002
 -0.225   0.382  -3.335   0.089  -0.049   0.276  -0.413   5.062  -0.066   0.109  -0.087   0.013   0.053   0.093  -0.001  -0.001
  0.233   0.310   0.086  -2.676   0.066  -0.280  -0.324  -0.066   4.416  -0.047  -0.219  -0.008  -0.028   0.113   0.198  -0.001
  0.191  -0.288  -0.047   0.073  -3.521  -0.208   0.338   0.109  -0.047   5.292  -0.105   0.004  -0.001   0.038   0.075   0.009
 -0.082  -0.097  -0.033   0.155   0.055  -0.035  -0.120  -0.087  -0.219  -0.105   1.967  -0.092  -0.055   0.047   0.035  -0.000
 -0.014  -0.011  -0.008   0.007  -0.002   0.009   0.010   0.013  -0.008   0.004  -0.092   0.006   0.004  -0.002  -0.001  -0.000
 -0.036  -0.090  -0.055  -0.020  -0.050  -0.004   0.073   0.053  -0.028  -0.001  -0.055   0.004   0.261   0.002  -0.006  -0.029
  0.014   0.048  -0.081  -0.071  -0.005  -0.016  -0.101   0.093   0.113   0.038   0.047  -0.002   0.002   0.247   0.015  -0.001
  0.030  -0.012   0.012  -0.122  -0.053  -0.088  -0.021  -0.001   0.198   0.075   0.035  -0.001  -0.006   0.015   0.244  -0.000
  0.008   0.011   0.004  -0.001   0.000   0.001  -0.002  -0.001  -0.001   0.009  -0.000  -0.000  -0.029  -0.001  -0.000   0.004
 -0.005  -0.004   0.010   0.012  -0.000  -0.003   0.001  -0.014  -0.011  -0.003   0.000   0.000  -0.001  -0.028  -0.001  -0.000
 -0.002  -0.001  -0.004   0.016   0.007  -0.003  -0.002   0.003  -0.015  -0.011  -0.001   0.000   0.001  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.583E+02 -.127E+02 0.158E+02   -.585E+02 0.142E+02 -.161E+02   -.364E+00 0.156E+01 0.956E+00   -.196E-02 -.299E-01 0.493E-04
   0.243E+02 0.480E+02 -.171E+02   -.242E+02 -.508E+02 0.145E+02   -.302E+00 0.814E+00 0.109E+01   0.745E-02 0.194E-03 0.892E-02
   -.529E+02 0.302E+02 0.434E+01   0.522E+02 -.330E+02 -.520E+01   0.248E+01 0.650E-02 0.188E+01   0.700E-02 0.698E-02 0.126E-01
   -.788E+02 -.397E+02 0.326E+01   0.799E+02 0.428E+02 -.237E+01   -.159E+01 -.372E+00 -.305E+01   0.127E-01 -.929E-02 -.262E-01
   -.110E+02 -.265E+02 -.178E+02   0.133E+02 0.261E+02 0.200E+02   -.124E+01 0.306E+00 -.103E+01   -.259E-03 0.764E-01 0.569E-01
   0.147E+02 -.639E+02 0.533E+01   -.151E+02 0.652E+02 -.381E+01   0.508E+00 -.148E+00 -.744E+00   -.438E-01 0.149E-02 -.397E-01
   0.513E+01 0.635E+02 0.153E+02   -.173E+01 -.635E+02 -.130E+02   -.205E+01 -.143E+01 -.169E+01   -.121E-01 -.186E-01 -.600E-01
   0.133E+01 0.217E+02 -.220E+02   -.253E+01 -.213E+02 0.225E+02   0.979E+00 -.205E+00 -.937E+00   -.248E-01 -.198E-01 0.343E-01
   0.729E+01 -.324E+01 -.145E+02   -.689E+01 0.319E+01 0.135E+02   -.624E+00 -.115E+01 0.125E+01   0.442E-02 0.518E-02 0.147E-01
   0.518E+02 0.162E+02 0.161E+02   -.508E+02 -.172E+02 -.168E+02   -.274E+00 -.979E+00 0.746E+00   0.903E-02 -.158E-01 -.135E-02
   -.515E+02 -.201E+02 0.120E+02   0.523E+02 0.200E+02 -.117E+02   0.199E+00 0.419E+00 -.856E+00   0.149E-02 -.138E-01 0.443E-02
   0.692E+02 0.135E+01 0.310E+02   -.699E+02 -.140E+01 -.313E+02   -.733E+00 -.153E+00 -.202E+01   -.714E-02 0.172E-01 0.212E-01
   -.444E+02 -.575E+01 -.396E+01   0.451E+02 0.598E+01 0.405E+01   -.116E+01 0.660E+00 0.877E+00   0.121E-01 0.154E-01 -.920E-02
   -.279E+02 0.299E+02 -.423E+01   0.257E+02 -.297E+02 0.353E+01   0.976E+00 0.253E+00 -.209E+00   0.496E-02 0.928E-02 -.253E-01
   -.140E+02 -.219E+02 -.210E+02   0.148E+02 0.228E+02 0.217E+02   -.228E+01 0.447E+00 0.241E+00   -.996E-02 -.134E-01 0.219E-01
   0.531E+02 -.170E+02 0.754E+00   -.538E+02 0.167E+02 0.561E+00   0.852E+00 -.303E+00 0.231E+00   -.242E-02 0.232E-01 -.203E-01
 -----------------------------------------------------------------------------------------------
   0.469E+01 0.232E+00 0.327E+01   -.711E-14 0.497E-13 -.442E-13   -.464E+01 -.269E+00 -.326E+01   -.433E-01 0.346E-01 -.701E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.48851      1.58773      5.45657        -0.551580      3.033269      0.676597
      5.99539      4.37580      6.23492        -0.128692     -1.970949     -1.506459
      1.66512      4.65554      1.62102         1.774692     -2.731577      1.023814
      2.71272      0.09840      2.57393        -0.452204      2.758118     -2.182540
      0.41420      0.06785      0.26806         1.084545     -0.008906      1.215259
      0.27222      6.39537      3.42890         0.048903      1.180168      0.736466
      6.43874      3.32253      3.69043         1.328331     -1.508012      0.534903
      3.62086      3.16592      6.42421        -0.247427      0.125629     -0.435599
      3.71057      0.04190      0.25742        -0.227175     -1.190504      0.211525
      5.08372      1.80869      2.19354         0.734081     -1.973549      0.018333
      2.14396      1.19618      4.92170         1.022079      0.274805     -0.472584
      5.10088      4.81557      2.12442        -1.397367     -0.192843     -2.283166
      1.95222      4.56579      4.97557        -0.442500      0.896075      0.951327
      3.05191      3.04274      3.12321        -1.213260      0.540984     -0.935595
      1.22495      2.26756      0.94727        -1.454905      1.349782      0.916414
      4.33678      5.58745      4.39468         0.129939     -0.584025      1.525799
 -----------------------------------------------------------------------------------
    total drift:                                0.007457     -0.001533     -0.005509


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.70978081 eV

  energy  without entropy=     -175.71861912  energy(sigma->0) =     -175.71272691
 
 d Force =-0.3977568E-02[-0.133E-01, 0.533E-02]  d Energy =-0.4539840E-02 0.562E-03
 d Force = 0.1250198E+01[ 0.112E+01, 0.138E+01]  d Ewald  = 0.1249883E+01 0.315E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0008

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.709781  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.383087 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.012
     LOOP+:  cpu time    3.97: real time    3.99


----------------------------------------- Iteration   27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.24: real time    1.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3107685E-02  (-0.2352774E-03)
 number of electron     112.0000019 magnetization 
 augmentation part       25.2496081 magnetization 

 Broyden mixing:
  rms(total) = 0.10497E-01    rms(broyden)= 0.10328E-01
  rms(prec ) = 0.19722E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6577.50036367
  -Hartree energ DENC   =      -905.02567538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81837394
  PAW double counting   =     15396.80906694   -14544.20392734
  entropy T*S    EENTRO =         0.00845916
  eigenvalues    EBANDS =      -255.31322304
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.71290680 eV

  energy without entropy =     -175.72136596  energy(sigma->0) =     -175.71572652


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4447218E-03  (-0.5958533E-03)
 number of electron     112.0000020 magnetization 
 augmentation part       25.2519846 magnetization 

 Broyden mixing:
  rms(total) = 0.10302E-01    rms(broyden)= 0.10287E-01
  rms(prec ) = 0.19581E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5006
  0.5006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6577.50036367
  -Hartree energ DENC   =      -904.93392941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.82163366
  PAW double counting   =     15395.00834551   -14542.40634912
  entropy T*S    EENTRO =         0.00815645
  eigenvalues    EBANDS =      -255.39870808
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.71335152 eV

  energy without entropy =     -175.72150797  energy(sigma->0) =     -175.71607034


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.68

 eigenvalue-minimisations  :   941
 total energy-change (2. order) : 0.1767477E-03  (-0.1333183E-04)
 number of electron     112.0000019 magnetization 
 augmentation part       25.2504151 magnetization 

 Broyden mixing:
  rms(total) = 0.31016E-02    rms(broyden)= 0.30962E-02
  rms(prec ) = 0.48346E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7469
  1.0488  0.4450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6577.50036367
  -Hartree energ DENC   =      -904.97416810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.82009138
  PAW double counting   =     15394.36229219   -14541.75951625
  entropy T*S    EENTRO =         0.00822877
  eigenvalues    EBANDS =      -255.36068680
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.71317477 eV

  energy without entropy =     -175.72140355  energy(sigma->0) =     -175.71591770


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




----------------------------------------- Iteration   27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.26: real time    0.26
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.56: real time    0.57

 eigenvalue-minimisations  :   670
 total energy-change (2. order) : 0.1176300E-04  (-0.3362946E-06)
 number of electron     112.0000019 magnetization 
 augmentation part       25.2504151 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6577.50036367
  -Hartree energ DENC   =      -904.97240342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81978882
  PAW double counting   =     15394.65788734   -14542.05564649
  entropy T*S    EENTRO =         0.00819059
  eigenvalues    EBANDS =      -255.36216901
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.71316301 eV

  energy without entropy =     -175.72135361  energy(sigma->0) =     -175.71589321


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4181       2 -36.3914       3 -36.8984       4 -36.4969       5 -33.6775
       6 -33.7474       7 -33.6317       8 -34.0371       9 -34.5708      10 -34.9153
      11 -34.6300      12 -34.4356      13 -39.2477      14 -38.8582      15 -38.7490
      16 -38.5797
 
 
 
 E-fermi :   6.7958     XC(G=0): -12.6534     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4193      2.00000
      2     -24.3738      2.00000
      3     -24.3608      2.00000
      4     -24.3057      2.00000
      5     -24.2737      2.00000
      6     -24.2526      2.00000
      7     -24.1547      2.00000
      8     -24.1212      2.00000
      9     -24.0988      2.00000
     10     -23.9871      2.00000
     11     -23.9477      2.00000
     12     -23.9244      2.00000
     13      -1.3730      2.00000
     14       1.2160      2.00000
     15       1.4048      2.00000
     16       1.5287      2.00000
     17       1.7337      2.00000
     18       1.7819      2.00000
     19       1.8575      2.00000
     20       2.0275      2.00000
     21       2.2388      2.00000
     22       2.3352      2.00000
     23       2.4710      2.00000
     24       2.6290      2.00000
     25       2.7206      2.00000
     26       2.8585      2.00000
     27       2.9306      2.00000
     28       3.1439      2.00000
     29       3.2117      2.00000
     30       3.2905      2.00000
     31       3.5255      2.00000
     32       3.5711      2.00000
     33       3.6407      2.00000
     34       3.7061      2.00000
     35       3.8460      2.00000
     36       3.9243      2.00000
     37       3.9711      2.00000
     38       4.0756      2.00000
     39       4.1890      2.00000
     40       4.3002      2.00000
     41       4.4232      2.00000
     42       4.6222      2.00000
     43       4.7000      2.00000
     44       4.7213      2.00000
     45       4.8535      2.00000
     46       5.0297      2.00000
     47       5.2226      2.00000
     48       5.3589      2.00000
     49       5.4623      2.00000
     50       5.4949      2.00000
     51       5.6799      2.00000
     52       5.7567      2.00000
     53       5.8347      2.00000
     54       6.0739      2.00000
     55       6.1521      2.00000
     56       6.3971      2.00000
     57       6.8796      0.01450
     58       7.0057     -0.01449
     59       7.1474     -0.00002
     60       7.3004     -0.00000
     61       7.4573     -0.00000
     62       7.5213     -0.00000
     63       7.6224     -0.00000
     64       7.6771     -0.00000
     65       7.7659     -0.00000
     66       7.9660     -0.00000
     67       8.1127     -0.00000
     68       8.2201     -0.00000
     69       8.3027     -0.00000
     70       8.3374     -0.00000
     71       8.5471     -0.00000
     72       8.5989     -0.00000
     73       8.9226     -0.00000
     74       9.1231     -0.00000
     75       9.1728     -0.00000
     76       9.3127     -0.00000
     77       9.3268     -0.00000
     78       9.4217     -0.00000
     79       9.5710     -0.00000
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    488      70.2341      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.191   0.004  -0.002  -0.011   0.001  -7.417   0.004  -0.002
  0.004  -7.212   0.008  -0.001  -0.001   0.004  -7.438   0.008
 -0.002   0.008  -7.238   0.004   0.006  -0.002   0.008  -7.464
 -0.011  -0.001   0.004  -7.214   0.008  -0.011  -0.001   0.004
  0.001  -0.001   0.006   0.008  -7.220   0.001  -0.001   0.005
 -7.417   0.004  -0.002  -0.011   0.001  -7.633   0.004  -0.002
  0.004  -7.438   0.008  -0.001  -0.001   0.004  -7.653   0.008
 -0.002   0.008  -7.464   0.004   0.005  -0.002   0.008  -7.680
 -0.011  -0.001   0.004  -7.440   0.008  -0.011  -0.001   0.004
  0.001  -0.001   0.005   0.008  -7.446   0.001  -0.001   0.005
  0.000   0.004   0.010  -0.004   0.002  -0.000   0.004   0.010
  0.001   0.010   0.020  -0.007   0.005   0.001   0.010   0.020
  0.011   0.017   0.017  -0.012   0.028   0.011   0.017   0.018
 -0.012  -0.030   0.001   0.012   0.001  -0.012  -0.031   0.001
 -0.033  -0.012   0.001   0.019  -0.001  -0.033  -0.012   0.001
  0.015   0.024   0.024  -0.014   0.039   0.016   0.024   0.024
 -0.014  -0.041   0.005   0.016   0.001  -0.015  -0.041   0.004
 -0.043  -0.014   0.000   0.026   0.000  -0.044  -0.015   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.238   0.235   0.172  -0.364  -0.172  -2.985  -0.171  -0.225   0.266   0.191  -0.084  -0.014  -0.039   0.014   0.034   0.009
  0.235   2.251  -0.259  -0.345   0.245  -0.175  -3.038   0.390   0.312  -0.319  -0.090  -0.012  -0.093   0.051  -0.011   0.011
  0.172  -0.259   2.323  -0.096   0.020  -0.209   0.377  -3.358   0.082  -0.054  -0.038  -0.007  -0.054  -0.082   0.016   0.004
 -0.364  -0.345  -0.096   1.995  -0.066   0.257   0.312   0.085  -2.704   0.063   0.155   0.008  -0.021  -0.076  -0.124  -0.001
 -0.172   0.245   0.020  -0.066   2.453   0.189  -0.308  -0.054   0.056  -3.523   0.053  -0.003  -0.053  -0.004  -0.057   0.000
 -2.985  -0.175  -0.209   0.257   0.189   4.915   0.081   0.275  -0.314  -0.205  -0.029   0.008  -0.000  -0.015  -0.090   0.001
 -0.171  -3.038   0.377   0.312  -0.308   0.081   4.890  -0.422  -0.323   0.376  -0.131   0.011   0.077  -0.104  -0.020  -0.003
 -0.225   0.390  -3.358   0.085  -0.054   0.275  -0.422   5.090  -0.057   0.115  -0.080   0.012   0.052   0.095  -0.004  -0.000
  0.266   0.312   0.082  -2.704   0.056  -0.314  -0.323  -0.057   4.452  -0.036  -0.211  -0.009  -0.028   0.121   0.201  -0.001
  0.191  -0.319  -0.054   0.063  -3.523  -0.205   0.376   0.115  -0.036   5.296  -0.104   0.004   0.002   0.037   0.083   0.009
 -0.084  -0.090  -0.038   0.155   0.053  -0.029  -0.131  -0.080  -0.211  -0.104   1.972  -0.092  -0.056   0.049   0.036  -0.001
 -0.014  -0.012  -0.007   0.008  -0.003   0.008   0.011   0.012  -0.009   0.004  -0.092   0.006   0.004  -0.002  -0.001  -0.000
 -0.039  -0.093  -0.054  -0.021  -0.053  -0.000   0.077   0.052  -0.028   0.002  -0.056   0.004   0.262   0.002  -0.007  -0.030
  0.014   0.051  -0.082  -0.076  -0.004  -0.015  -0.104   0.095   0.121   0.037   0.049  -0.002   0.002   0.248   0.015  -0.001
  0.034  -0.011   0.016  -0.124  -0.057  -0.090  -0.020  -0.004   0.201   0.083   0.036  -0.001  -0.007   0.015   0.244  -0.000
  0.009   0.011   0.004  -0.001   0.000   0.001  -0.003  -0.000  -0.001   0.009  -0.001  -0.000  -0.030  -0.001  -0.000   0.004
 -0.005  -0.004   0.010   0.013  -0.000  -0.003   0.001  -0.014  -0.011  -0.003   0.000   0.000  -0.001  -0.028  -0.001  -0.000
 -0.002  -0.001  -0.004   0.016   0.007  -0.004  -0.002   0.003  -0.015  -0.011  -0.001   0.000   0.001  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.595E+02 -.139E+02 0.157E+02   -.598E+02 0.155E+02 -.159E+02   -.376E+00 0.152E+01 0.864E+00   -.211E-02 0.105E-01 0.170E-02
   0.244E+02 0.482E+02 -.155E+02   -.242E+02 -.511E+02 0.129E+02   -.357E+00 0.891E+00 0.116E+01   -.224E-02 0.591E-02 -.212E-02
   -.537E+02 0.287E+02 0.442E+01   0.531E+02 -.312E+02 -.522E+01   0.240E+01 -.727E-01 0.187E+01   0.676E-02 -.289E-03 -.297E-02
   -.781E+02 -.383E+02 0.454E+01   0.793E+02 0.412E+02 -.397E+01   -.159E+01 -.275E+00 -.307E+01   -.582E-03 0.603E-02 0.129E-01
   -.141E+02 -.255E+02 -.147E+02   0.168E+02 0.254E+02 0.171E+02   -.137E+01 0.130E+00 -.116E+01   0.147E-01 -.281E-01 -.205E-01
   0.139E+02 -.607E+02 0.127E+01   -.144E+02 0.621E+02 0.399E+00   0.437E+00 -.244E+00 -.731E+00   0.330E-01 0.223E-02 0.128E-01
   0.507E+01 0.600E+02 0.136E+02   -.162E+01 -.601E+02 -.115E+02   -.208E+01 -.138E+01 -.173E+01   0.104E-01 0.886E-02 0.150E-01
   0.160E+01 0.219E+02 -.202E+02   -.279E+01 -.217E+02 0.206E+02   0.997E+00 -.104E+00 -.899E+00   -.415E-02 0.498E-02 -.938E-02
   0.904E+01 -.264E+01 -.141E+02   -.864E+01 0.261E+01 0.131E+02   -.664E+00 -.126E+01 0.123E+01   -.746E-02 -.242E-02 -.656E-03
   0.527E+02 0.149E+02 0.160E+02   -.517E+02 -.159E+02 -.167E+02   -.308E+00 -.964E+00 0.799E+00   -.105E-01 0.463E-02 0.346E-03
   -.507E+02 -.192E+02 0.103E+02   0.515E+02 0.190E+02 -.980E+01   0.166E+00 0.507E+00 -.783E+00   0.328E-02 0.522E-02 -.558E-02
   0.696E+02 0.158E+01 0.307E+02   -.703E+02 -.157E+01 -.310E+02   -.766E+00 -.919E-01 -.202E+01   -.414E-02 -.506E-02 -.877E-02
   -.439E+02 -.659E+01 -.407E+01   0.446E+02 0.679E+01 0.416E+01   -.117E+01 0.692E+00 0.890E+00   0.227E-02 -.416E-02 -.747E-04
   -.278E+02 0.291E+02 -.498E+01   0.257E+02 -.288E+02 0.423E+01   0.960E+00 0.246E+00 -.175E+00   -.409E-02 -.827E-02 0.105E-01
   -.152E+02 -.210E+02 -.192E+02   0.159E+02 0.218E+02 0.199E+02   -.214E+01 0.460E+00 0.218E+00   0.119E-01 0.487E-04 -.553E-02
   0.528E+02 -.163E+02 -.293E+00   -.535E+02 0.161E+02 0.161E+01   0.832E+00 -.302E+00 0.207E+00   -.114E-01 -.879E-02 0.226E-02
 -----------------------------------------------------------------------------------------------
   0.499E+01 0.248E+00 0.334E+01   -.924E-13 0.355E-14 0.153E-13   -.502E+01 -.240E+00 -.334E+01   0.356E-01 -.873E-02 -.608E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.50432      1.58562      5.45702        -0.671093      3.082070      0.624679
      5.99839      4.37707      6.23540        -0.175643     -2.027118     -1.483874
      1.67010      4.65311      1.62303         1.772258     -2.640456      1.060116
      2.71513      0.10697      2.58918        -0.427065      2.611999     -2.477564
      0.40902      0.06440      0.27104         1.284877      0.029418      1.244149
      0.26898      6.40110      3.41301         0.027771      1.087662      0.954932
      6.43334      3.31617      3.68795         1.385570     -1.429308      0.456443
      3.62104      3.16986      6.42894        -0.190149      0.104292     -0.499174
      3.71369      0.05052      0.25805        -0.269980     -1.290703      0.261620
      5.08012      1.79871      2.18978         0.723798     -1.921257      0.044631
      2.14788      1.19982      4.91914         0.925960      0.356381     -0.322941
      5.10034      4.80938      2.12453        -1.477778     -0.085224     -2.313422
      1.95046      4.56331      4.97143        -0.451556      0.882262      0.985630
      3.05149      3.04063      3.12366        -1.196050      0.541364     -0.909018
      1.21670      2.27292      0.95177        -1.384832      1.274690      0.845902
      4.33754      5.58781      4.39520         0.129203     -0.577719      1.524052
 -----------------------------------------------------------------------------------
    total drift:                                0.005291     -0.001647     -0.003839


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.71316301 eV

  energy  without entropy=     -175.72135361  energy(sigma->0) =     -175.71589321
 
 d Force = 0.3358436E-02[-0.569E-02, 0.124E-01]  d Energy = 0.3382203E-02-0.238E-04
 d Force = 0.1265679E+01[ 0.113E+01, 0.140E+01]  d Ewald  = 0.1265413E+01 0.266E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9993

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.713163  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.386469 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.008
     LOOP+:  cpu time    3.95: real time    3.97


----------------------------------------- Iteration   28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.24: real time    1.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1128255E-01  (-0.1135168E-03)
 number of electron     112.0000019 magnetization 
 augmentation part       25.2502668 magnetization 

 Broyden mixing:
  rms(total) = 0.60825E-02    rms(broyden)= 0.60432E-02
  rms(prec ) = 0.98911E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6578.78072169
  -Hartree energ DENC   =      -903.64560231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.82814871
  PAW double counting   =     15387.92815441   -14535.32142287
  entropy T*S    EENTRO =         0.00754992
  eigenvalues    EBANDS =      -255.41539654
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.72445732 eV

  energy without entropy =     -175.73200724  energy(sigma->0) =     -175.72697396


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3986161E-03  (-0.4614639E-03)
 number of electron     112.0000020 magnetization 
 augmentation part       25.2492108 magnetization 

 Broyden mixing:
  rms(total) = 0.45179E-02    rms(broyden)= 0.45118E-02
  rms(prec ) = 0.98371E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6554
  0.6554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6578.78072169
  -Hartree energ DENC   =      -903.68488760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.82641964
  PAW double counting   =     15387.72411270   -14535.11746846
  entropy T*S    EENTRO =         0.00760155
  eigenvalues    EBANDS =      -255.37820327
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.72485594 eV

  energy without entropy =     -175.73245748  energy(sigma->0) =     -175.72738979


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: real time    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.64: real time    0.64

 eigenvalue-minimisations  :   871
 total energy-change (2. order) : 0.4312625E-04  (-0.1012100E-04)
 number of electron     112.0000020 magnetization 
 augmentation part       25.2492108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6578.78072169
  -Hartree energ DENC   =      -903.66684763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.82707536
  PAW double counting   =     15387.62785407   -14535.02176436
  entropy T*S    EENTRO =         0.00758949
  eigenvalues    EBANDS =      -255.39497780
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.72481281 eV

  energy without entropy =     -175.73240230  energy(sigma->0) =     -175.72734264


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4135       2 -36.3920       3 -36.9039       4 -36.4951       5 -33.6775
       6 -33.7514       7 -33.6303       8 -34.0500       9 -34.5788      10 -34.8823
      11 -34.6300      12 -34.4383      13 -39.2580      14 -38.8572      15 -38.7452
      16 -38.5849
 
 
 
 E-fermi :   6.7865     XC(G=0): -12.6538     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4306      2.00000
      2     -24.3804      2.00000
      3     -24.3643      2.00000
      4     -24.3116      2.00000
      5     -24.2740      2.00000
      6     -24.2532      2.00000
      7     -24.1598      2.00000
      8     -24.1233      2.00000
      9     -24.0984      2.00000
     10     -23.9857      2.00000
     11     -23.9485      2.00000
     12     -23.9250      2.00000
     13      -1.3738      2.00000
     14       1.2155      2.00000
     15       1.4026      2.00000
     16       1.5277      2.00000
     17       1.7332      2.00000
     18       1.7819      2.00000
     19       1.8588      2.00000
     20       2.0334      2.00000
     21       2.2405      2.00000
     22       2.3373      2.00000
     23       2.4728      2.00000
     24       2.6244      2.00000
     25       2.7209      2.00000
     26       2.8680      2.00000
     27       2.9370      2.00000
     28       3.1366      2.00000
     29       3.2077      2.00000
     30       3.2938      2.00000
     31       3.5160      2.00000
     32       3.5779      2.00000
     33       3.6398      2.00000
     34       3.6975      2.00000
     35       3.8359      2.00000
     36       3.9280      2.00000
     37       3.9666      2.00000
     38       4.0745      2.00000
     39       4.1906      2.00000
     40       4.2985      2.00000
     41       4.4310      2.00000
     42       4.6223      2.00000
     43       4.7052      2.00000
     44       4.7182      2.00000
     45       4.8555      2.00000
     46       5.0292      2.00000
     47       5.2257      2.00000
     48       5.3692      2.00000
     49       5.4700      2.00000
     50       5.5026      2.00000
     51       5.6680      2.00000
     52       5.7427      2.00000
     53       5.8288      2.00000
     54       6.0919      2.00000
     55       6.1559      2.00000
     56       6.3982      2.00000
     57       6.8713      0.00992
     58       7.0078     -0.00992
     59       7.1503     -0.00001
     60       7.3073     -0.00000
     61       7.4414     -0.00000
     62       7.5314     -0.00000
     63       7.6323     -0.00000
     64       7.6851     -0.00000
     65       7.7781     -0.00000
     66       7.9645     -0.00000
     67       8.1192     -0.00000
     68       8.2206     -0.00000
     69       8.2959     -0.00000
     70       8.3386     -0.00000
     71       8.5375     -0.00000
     72       8.6028     -0.00000
     73       8.9347     -0.00000
     74       9.1177     -0.00000
     75       9.1692     -0.00000
     76       9.3010     -0.00000
     77       9.3250     -0.00000
     78       9.4165     -0.00000
     79       9.5611     -0.00000
     80       9.6156      0.00000
     81       9.7458      0.00000
     82       9.8024      0.00000
     83       9.8663      0.00000
     84      10.0977      0.00000
     85      10.1620      0.00000
     86      10.2280      0.00000
     87      10.2632      0.00000
     88      10.4588      0.00000
     89      10.7455      0.00000
     90      10.8006      0.00000
     91      10.9013      0.00000
     92      11.0669      0.00000
     93      11.0855      0.00000
     94      11.2204      0.00000
     95      11.3684      0.00000
     96      11.4362      0.00000
     97      11.4912      0.00000
     98      11.6762      0.00000
     99      11.8279      0.00000
    100      12.0249      0.00000
    101      12.0880      0.00000
    102      12.4366      0.00000
    103      12.5132      0.00000
    104      13.0340      0.00000
    105      13.1945      0.00000
    106      14.7282      0.00000
    107      15.2014      0.00000
    108      15.7711      0.00000
    109      16.0702      0.00000
    110      16.2647      0.00000
    111      16.7973      0.00000
    112      16.9905      0.00000
    113      17.3090      0.00000
    114      17.5080      0.00000
    115      17.6227      0.00000
    116      17.9000      0.00000
    117      18.1534      0.00000
    118      18.4146      0.00000
    119      18.7926      0.00000
    120      19.0527      0.00000
    121      19.3828      0.00000
    122      19.4769      0.00000
    123      19.5603      0.00000
    124      19.7235      0.00000
    125      20.1862      0.00000
    126      20.3652      0.00000
    127      20.3834      0.00000
    128      20.4533      0.00000
    129      20.4818      0.00000
    130      20.6392      0.00000
    131      20.6748      0.00000
    132      20.8161      0.00000
    133      21.1244      0.00000
    134      21.3284      0.00000
    135      21.6194      0.00000
    136      21.8745      0.00000
    137      22.2103      0.00000
    138      22.2521      0.00000
    139      22.3848      0.00000
    140      22.6706      0.00000
    141      22.7692      0.00000
    142      22.9908      0.00000
    143      23.0833      0.00000
    144      23.1600      0.00000
    145      23.1872      0.00000
    146      23.5855      0.00000
    147      23.7862      0.00000
    148      23.9836      0.00000
    149      24.1608      0.00000
    150      24.4456      0.00000
    151      24.6211      0.00000
    152      24.8257      0.00000
    153      24.9477      0.00000
    154      25.1701      0.00000
    155      25.3444      0.00000
    156      25.6374      0.00000
    157      25.8273      0.00000
    158      26.0095      0.00000
    159      26.0689      0.00000
    160      26.2216      0.00000
    161      26.3839      0.00000
    162      26.7548      0.00000
    163      26.9939      0.00000
    164      27.1588      0.00000
    165      27.4073      0.00000
    166      27.5652      0.00000
    167      27.8112      0.00000
    168      28.0030      0.00000
    169      28.1267      0.00000
    170      28.4531      0.00000
    171      28.5573      0.00000
    172      28.7342      0.00000
    173      28.8646      0.00000
    174      29.0097      0.00000
    175      29.4250      0.00000
    176      29.5188      0.00000
    177      29.6735      0.00000
    178      29.9373      0.00000
    179      30.1665      0.00000
    180      30.2369      0.00000
    181      30.3955      0.00000
    182      30.6430      0.00000
    183      30.9718      0.00000
    184      31.1497      0.00000
    185      31.3524      0.00000
    186      31.4222      0.00000
    187      31.6026      0.00000
    188      31.6869      0.00000
    189      32.0322      0.00000
    190      32.1800      0.00000
    191      32.2553      0.00000
    192      32.6819      0.00000
    193      32.8293      0.00000
    194      32.9417      0.00000
    195      33.0443      0.00000
    196      33.2092      0.00000
    197      33.2896      0.00000
    198      33.3605      0.00000
    199      33.4838      0.00000
    200      33.5922      0.00000
    201      33.8096      0.00000
    202      33.8922      0.00000
    203      34.0478      0.00000
    204      34.1815      0.00000
    205      34.2318      0.00000
    206      34.3130      0.00000
    207      34.4623      0.00000
    208      34.5782      0.00000
    209      34.5954      0.00000
    210      34.7497      0.00000
    211      34.9142      0.00000
    212      35.1213      0.00000
    213      35.3522      0.00000
    214      35.4902      0.00000
    215      35.6061      0.00000
    216      35.7750      0.00000
    217      35.8514      0.00000
    218      35.9786      0.00000
    219      36.2408      0.00000
    220      36.5072      0.00000
    221      36.6575      0.00000
    222      36.7893      0.00000
    223      36.8885      0.00000
    224      37.0861      0.00000
    225      37.1565      0.00000
    226      37.3499      0.00000
    227      37.5454      0.00000
    228      37.6577      0.00000
    229      37.7385      0.00000
    230      37.8872      0.00000
    231      37.9201      0.00000
    232      38.1910      0.00000
    233      38.3530      0.00000
    234      38.5243      0.00000
    235      38.6930      0.00000
    236      38.7376      0.00000
    237      38.8668      0.00000
    238      38.9269      0.00000
    239      39.0202      0.00000
    240      39.2300      0.00000
    241      39.3130      0.00000
    242      39.5105      0.00000
    243      39.6240      0.00000
    244      39.7096      0.00000
    245      40.0085      0.00000
    246      40.0752      0.00000
    247      40.2069      0.00000
    248      40.3649      0.00000
    249      40.4235      0.00000
    250      40.6862      0.00000
    251      40.8100      0.00000
    252      40.9402      0.00000
    253      41.0722      0.00000
    254      41.1194      0.00000
    255      41.2021      0.00000
    256      41.2999      0.00000
    257      41.3236      0.00000
    258      41.4445      0.00000
    259      41.4756      0.00000
    260      41.4944      0.00000
    261      41.6597      0.00000
    262      41.7073      0.00000
    263      41.7185      0.00000
    264      41.7731      0.00000
    265      41.7971      0.00000
    266      41.8315      0.00000
    267      41.8422      0.00000
    268      41.8789      0.00000
    269      41.8946      0.00000
    270      41.9444      0.00000
    271      41.9970      0.00000
    272      42.0345      0.00000
    273      42.0576      0.00000
    274      42.0690      0.00000
    275      42.1212      0.00000
    276      42.1407      0.00000
    277      42.2105      0.00000
    278      42.2233      0.00000
    279      42.2457      0.00000
    280      42.3003      0.00000
    281      42.3155      0.00000
    282      42.3453      0.00000
    283      42.3759      0.00000
    284      42.4191      0.00000
    285      42.4290      0.00000
    286      42.4588      0.00000
    287      42.5153      0.00000
    288      42.5409      0.00000
    289      42.5766      0.00000
    290      42.7759      0.00000
    291      42.8429      0.00000
    292      43.0116      0.00000
    293      43.1634      0.00000
    294      43.2321      0.00000
    295      43.3595      0.00000
    296      43.6648      0.00000
    297      43.6824      0.00000
    298      43.8220      0.00000
    299      43.8879      0.00000
    300      44.1199      0.00000
    301      44.3927      0.00000
    302      44.5528      0.00000
    303      44.6040      0.00000
    304      44.6856      0.00000
    305      45.0578      0.00000
    306      45.1847      0.00000
    307      45.3604      0.00000
    308      45.4709      0.00000
    309      45.6658      0.00000
    310      45.7519      0.00000
    311      45.9390      0.00000
    312      46.2199      0.00000
    313      46.3932      0.00000
    314      46.5027      0.00000
    315      46.6982      0.00000
    316      46.7496      0.00000
    317      46.8296      0.00000
    318      46.9466      0.00000
    319      47.0058      0.00000
    320      47.0525      0.00000
    321      47.1603      0.00000
    322      47.2421      0.00000
    323      47.3172      0.00000
    324      47.3770      0.00000
    325      47.4586      0.00000
    326      47.5466      0.00000
    327      47.6188      0.00000
    328      47.6821      0.00000
    329      47.7364      0.00000
    330      47.7938      0.00000
    331      47.8055      0.00000
    332      47.8120      0.00000
    333      47.9868      0.00000
    334      48.0249      0.00000
    335      48.1226      0.00000
    336      48.2519      0.00000
    337      48.4367      0.00000
    338      48.5951      0.00000
    339      48.7063      0.00000
    340      48.7522      0.00000
    341      48.9827      0.00000
    342      49.1347      0.00000
    343      49.2310      0.00000
    344      49.3039      0.00000
    345      49.5342      0.00000
    346      49.7902      0.00000
    347      50.0285      0.00000
    348      50.1469      0.00000
    349      50.1864      0.00000
    350      50.3274      0.00000
    351      50.5641      0.00000
    352      50.6737      0.00000
    353      50.6956      0.00000
    354      50.8832      0.00000
    355      51.0502      0.00000
    356      51.2527      0.00000
    357      51.4585      0.00000
    358      51.6128      0.00000
    359      51.7325      0.00000
    360      51.8562      0.00000
    361      51.9696      0.00000
    362      52.1780      0.00000
    363      52.4008      0.00000
    364      52.5212      0.00000
    365      52.6740      0.00000
    366      52.8013      0.00000
    367      52.8598      0.00000
    368      53.0288      0.00000
    369      53.0997      0.00000
    370      53.3771      0.00000
    371      53.4600      0.00000
    372      53.4949      0.00000
    373      53.7252      0.00000
    374      53.7529      0.00000
    375      53.8092      0.00000
    376      53.9790      0.00000
    377      54.1241      0.00000
    378      54.2843      0.00000
    379      54.3885      0.00000
    380      54.4518      0.00000
    381      54.6171      0.00000
    382      54.6753      0.00000
    383      54.9497      0.00000
    384      55.1240      0.00000
    385      55.3262      0.00000
    386      55.4961      0.00000
    387      55.5426      0.00000
    388      55.6524      0.00000
    389      55.9313      0.00000
    390      55.9945      0.00000
    391      56.1121      0.00000
    392      56.3127      0.00000
    393      56.5007      0.00000
    394      56.5402      0.00000
    395      56.6891      0.00000
    396      56.8172      0.00000
    397      56.9498      0.00000
    398      57.1207      0.00000
    399      57.2596      0.00000
    400      57.3619      0.00000
    401      57.5275      0.00000
    402      57.5680      0.00000
    403      57.6808      0.00000
    404      57.6986      0.00000
    405      57.9130      0.00000
    406      57.9791      0.00000
    407      58.0702      0.00000
    408      58.3584      0.00000
    409      58.5745      0.00000
    410      58.7847      0.00000
    411      58.8726      0.00000
    412      58.9278      0.00000
    413      58.9987      0.00000
    414      59.0462      0.00000
    415      59.2045      0.00000
    416      59.4019      0.00000
    417      59.4941      0.00000
    418      59.6249      0.00000
    419      59.7987      0.00000
    420      59.9487      0.00000
    421      60.1216      0.00000
    422      60.2109      0.00000
    423      60.4737      0.00000
    424      60.5099      0.00000
    425      60.8042      0.00000
    426      60.9019      0.00000
    427      60.9322      0.00000
    428      61.2242      0.00000
    429      61.3551      0.00000
    430      61.4589      0.00000
    431      61.5190      0.00000
    432      61.6658      0.00000
    433      61.8285      0.00000
    434      61.9389      0.00000
    435      62.1152      0.00000
    436      62.1419      0.00000
    437      62.3103      0.00000
    438      62.3844      0.00000
    439      62.4937      0.00000
    440      62.7083      0.00000
    441      62.7430      0.00000
    442      62.8365      0.00000
    443      62.9334      0.00000
    444      63.0576      0.00000
    445      63.2460      0.00000
    446      63.3305      0.00000
    447      63.4748      0.00000
    448      63.8104      0.00000
    449      63.8472      0.00000
    450      63.9332      0.00000
    451      64.1608      0.00000
    452      64.1988      0.00000
    453      64.3692      0.00000
    454      64.4733      0.00000
    455      64.5321      0.00000
    456      64.7103      0.00000
    457      64.8411      0.00000
    458      64.8753      0.00000
    459      64.9530      0.00000
    460      65.2021      0.00000
    461      65.2669      0.00000
    462      65.4619      0.00000
    463      65.5854      0.00000
    464      65.6084      0.00000
    465      65.7838      0.00000
    466      66.0539      0.00000
    467      66.0992      0.00000
    468      66.3673      0.00000
    469      66.4719      0.00000
    470      66.5744      0.00000
    471      66.8581      0.00000
    472      67.0503      0.00000
    473      67.2839      0.00000
    474      67.3402      0.00000
    475      67.4986      0.00000
    476      67.6234      0.00000
    477      67.8852      0.00000
    478      68.1411      0.00000
    479      68.2764      0.00000
    480      68.3837      0.00000
    481      68.6510      0.00000
    482      68.9023      0.00000
    483      68.9987      0.00000
    484      69.3553      0.00000
    485      69.4348      0.00000
    486      69.5470      0.00000
    487      70.0033      0.00000
    488      70.2212      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.189   0.004  -0.002  -0.011   0.002  -7.416   0.004  -0.002
  0.004  -7.210   0.008  -0.001  -0.001   0.004  -7.436   0.008
 -0.002   0.008  -7.237   0.004   0.005  -0.002   0.008  -7.463
 -0.011  -0.001   0.004  -7.212   0.008  -0.011  -0.001   0.004
  0.002  -0.001   0.005   0.008  -7.218   0.002  -0.001   0.005
 -7.416   0.004  -0.002  -0.011   0.002  -7.631   0.004  -0.002
  0.004  -7.436   0.008  -0.001  -0.001   0.004  -7.652   0.008
 -0.002   0.008  -7.463   0.004   0.005  -0.002   0.008  -7.678
 -0.011  -0.001   0.004  -7.438   0.007  -0.011  -0.001   0.004
  0.002  -0.001   0.005   0.007  -7.444   0.002  -0.001   0.005
 -0.000   0.004   0.010  -0.004   0.002  -0.000   0.004   0.010
  0.000   0.010   0.020  -0.008   0.004   0.000   0.010   0.020
  0.013   0.016   0.018  -0.012   0.029   0.014   0.016   0.018
 -0.012  -0.031   0.001   0.015   0.001  -0.012  -0.031   0.000
 -0.033  -0.012   0.000   0.019   0.001  -0.034  -0.012   0.000
  0.019   0.023   0.025  -0.014   0.040   0.019   0.023   0.025
 -0.014  -0.042   0.004   0.020   0.001  -0.015  -0.042   0.004
 -0.045  -0.014  -0.001   0.026   0.003  -0.045  -0.015  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.261   0.258   0.169  -0.397  -0.170  -3.005  -0.194  -0.225   0.297   0.190  -0.087  -0.014  -0.042   0.014   0.036   0.009
  0.258   2.297  -0.266  -0.351   0.271  -0.198  -3.087   0.397   0.312  -0.349  -0.085  -0.013  -0.095   0.053  -0.010   0.012
  0.169  -0.266   2.336  -0.095   0.026  -0.209   0.384  -3.375   0.078  -0.060  -0.044  -0.007  -0.053  -0.083   0.019   0.004
 -0.397  -0.351  -0.095   2.011  -0.060   0.288   0.312   0.082  -2.725   0.054   0.155   0.009  -0.022  -0.081  -0.126  -0.001
 -0.170   0.271   0.026  -0.060   2.449   0.189  -0.338  -0.060   0.047  -3.519   0.050  -0.003  -0.055  -0.002  -0.062   0.001
 -3.005  -0.198  -0.209   0.288   0.189   4.929   0.108   0.275  -0.346  -0.201  -0.024   0.008   0.003  -0.013  -0.091   0.002
 -0.194  -3.087   0.384   0.312  -0.338   0.108   4.944  -0.431  -0.319   0.413  -0.142   0.012   0.080  -0.106  -0.019  -0.004
 -0.225   0.397  -3.375   0.082  -0.060   0.275  -0.431   5.113  -0.048   0.121  -0.073   0.012   0.050   0.097  -0.008   0.000
  0.297   0.312   0.078  -2.725   0.047  -0.346  -0.319  -0.048   4.480  -0.028  -0.205  -0.010  -0.029   0.128   0.204  -0.001
  0.190  -0.349  -0.060   0.054  -3.519  -0.201   0.413   0.121  -0.028   5.295  -0.104   0.004   0.004   0.035   0.090   0.009
 -0.087  -0.085  -0.044   0.155   0.050  -0.024  -0.142  -0.073  -0.205  -0.104   1.976  -0.092  -0.056   0.051   0.037  -0.001
 -0.014  -0.013  -0.007   0.009  -0.003   0.008   0.012   0.012  -0.010   0.004  -0.092   0.006   0.004  -0.002  -0.001  -0.000
 -0.042  -0.095  -0.053  -0.022  -0.055   0.003   0.080   0.050  -0.029   0.004  -0.056   0.004   0.264   0.002  -0.007  -0.030
  0.014   0.053  -0.083  -0.081  -0.002  -0.013  -0.106   0.097   0.128   0.035   0.051  -0.002   0.002   0.248   0.015  -0.001
  0.036  -0.010   0.019  -0.126  -0.062  -0.091  -0.019  -0.008   0.204   0.090   0.037  -0.001  -0.007   0.015   0.244  -0.000
  0.009   0.012   0.004  -0.001   0.001   0.002  -0.004   0.000  -0.001   0.009  -0.001  -0.000  -0.030  -0.001  -0.000   0.004
 -0.005  -0.004   0.010   0.013  -0.000  -0.003   0.001  -0.015  -0.011  -0.002  -0.000   0.000  -0.001  -0.028  -0.001  -0.000
 -0.003  -0.002  -0.004   0.017   0.007  -0.004  -0.002   0.003  -0.016  -0.011  -0.000   0.000   0.001  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.605E+02 -.146E+02 0.155E+02   -.609E+02 0.163E+02 -.156E+02   -.396E+00 0.146E+01 0.766E+00   0.883E-03 -.112E-01 -.132E-01
   0.243E+02 0.482E+02 -.140E+02   -.241E+02 -.512E+02 0.113E+02   -.406E+00 0.977E+00 0.123E+01   -.182E-02 -.616E-03 -.534E-02
   -.543E+02 0.268E+02 0.438E+01   0.538E+02 -.292E+02 -.516E+01   0.232E+01 -.148E+00 0.184E+01   0.368E-02 0.114E-01 0.169E-01
   -.775E+02 -.368E+02 0.570E+01   0.787E+02 0.395E+02 -.538E+01   -.158E+01 -.186E+00 -.307E+01   -.592E-02 0.172E-01 0.116E-01
   -.170E+02 -.245E+02 -.116E+02   0.200E+02 0.245E+02 0.141E+02   -.149E+01 -.263E-01 -.129E+01   0.280E-02 0.424E-01 -.101E-02
   0.133E+02 -.573E+02 -.271E+01   -.136E+02 0.586E+02 0.460E+01   0.373E+00 -.331E+00 -.712E+00   0.103E-01 0.341E-01 0.426E-02
   0.519E+01 0.564E+02 0.122E+02   -.166E+01 -.563E+02 -.101E+02   -.210E+01 -.133E+01 -.176E+01   0.268E-02 -.277E-01 0.120E-02
   0.192E+01 0.221E+02 -.185E+02   -.307E+01 -.219E+02 0.188E+02   0.102E+01 -.137E-01 -.856E+00   -.711E-02 -.289E-01 -.133E-01
   0.107E+02 -.206E+01 -.136E+02   -.103E+02 0.203E+01 0.127E+02   -.707E+00 -.136E+01 0.121E+01   -.292E-02 0.121E-01 -.120E-02
   0.537E+02 0.137E+02 0.158E+02   -.526E+02 -.146E+02 -.166E+02   -.344E+00 -.938E+00 0.853E+00   -.429E-02 -.847E-02 0.106E-01
   -.499E+02 -.182E+02 0.847E+01   0.506E+02 0.180E+02 -.792E+01   0.134E+00 0.590E+00 -.709E+00   -.588E-03 -.406E-02 -.121E-01
   0.698E+02 0.172E+01 0.301E+02   -.706E+02 -.169E+01 -.305E+02   -.789E+00 -.330E-01 -.201E+01   -.291E-02 0.670E-02 0.139E-01
   -.434E+02 -.757E+01 -.409E+01   0.441E+02 0.770E+01 0.422E+01   -.118E+01 0.718E+00 0.894E+00   0.481E-02 0.436E-02 -.140E-01
   -.280E+02 0.282E+02 -.572E+01   0.259E+02 -.279E+02 0.498E+01   0.946E+00 0.245E+00 -.137E+00   0.329E-02 -.172E-01 0.534E-02
   -.162E+02 -.200E+02 -.174E+02   0.169E+02 0.208E+02 0.180E+02   -.198E+01 0.465E+00 0.192E+00   0.405E-02 -.216E-01 0.455E-02
   0.524E+02 -.158E+02 -.118E+01   -.531E+02 0.155E+02 0.252E+01   0.811E+00 -.293E+00 0.176E+00   -.411E-02 0.164E-01 -.119E-01
 -----------------------------------------------------------------------------------------------
   0.536E+01 0.167E+00 0.339E+01   -.426E-13 0.107E-13 0.266E-14   -.536E+01 -.200E+00 -.339E+01   0.286E-02 0.247E-01 -.373E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.51985      1.58474      5.45772        -0.781430      3.099215      0.575698
      6.00132      4.37753      6.23529        -0.214776     -2.053955     -1.441724
      1.67579      4.64963      1.62547         1.752555     -2.527551      1.076859
      2.71736      0.11660      2.60342        -0.400637      2.454865     -2.742771
      0.40437      0.06096      0.27454         1.471481      0.057004      1.256363
      0.26574      6.40728      3.39753         0.014267      0.983915      1.175814
      6.42851      3.30922      3.68567         1.432878     -1.332911      0.372830
      3.62114      3.17384      6.43345        -0.132818      0.086569     -0.555124
      3.71674      0.05886      0.25874        -0.316111     -1.387364      0.304286
      5.07667      1.78833      2.18602         0.704996     -1.850644      0.066377
      2.15199      1.20353      4.91652         0.830891      0.437289     -0.173577
      5.09949      4.80318      2.12415        -1.542735      0.007414     -2.331639
      1.94861      4.56102      4.96749        -0.467128      0.858712      1.011382
      3.05081      3.03863      3.12391        -1.173587      0.539739     -0.869139
      1.20815      2.27856      0.95644        -1.305070      1.187468      0.771310
      4.33832      5.58805      4.39604         0.127305     -0.568077      1.505219
 -----------------------------------------------------------------------------------
    total drift:                                0.000082     -0.008312      0.002164


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.72481281 eV

  energy  without entropy=     -175.73240230  energy(sigma->0) =     -175.72734264
 
 d Force = 0.1156784E-01[ 0.268E-02, 0.205E-01]  d Energy = 0.1164980E-01-0.820E-04
 d Force = 0.1280569E+01[ 0.115E+01, 0.141E+01]  d Ewald  = 0.1280358E+01 0.211E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9975

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.724813  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.398119 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.30: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.003
     LOOP+:  cpu time    3.34: real time    3.36


----------------------------------------- Iteration   29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.31: real time    1.31
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.35

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2010713E-01  (-0.8969022E-04)
 number of electron     112.0000007 magnetization 
 augmentation part       25.2483956 magnetization 

 Broyden mixing:
  rms(total) = 0.44981E-02    rms(broyden)= 0.44898E-02
  rms(prec ) = 0.67060E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6580.07060239
  -Hartree energ DENC   =      -902.33427712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.83603308
  PAW double counting   =     15380.09956622   -14527.49210921
  entropy T*S    EENTRO =         0.00721281
  eigenvalues    EBANDS =      -255.44985075
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.74496307 eV

  energy without entropy =     -175.75217588  energy(sigma->0) =     -175.74736734


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2545025E-03  (-0.3235910E-03)
 number of electron     112.0000007 magnetization 
 augmentation part       25.2483054 magnetization 

 Broyden mixing:
  rms(total) = 0.37731E-02    rms(broyden)= 0.37697E-02
  rms(prec ) = 0.76430E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6288
  0.6288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6580.07060239
  -Hartree energ DENC   =      -902.34942789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.83550061
  PAW double counting   =     15380.80199499   -14528.19475450
  entropy T*S    EENTRO =         0.00723717
  eigenvalues    EBANDS =      -255.43529481
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.74521757 eV

  energy without entropy =     -175.75245474  energy(sigma->0) =     -175.74762996


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.64: real time    0.64

 eigenvalue-minimisations  :   843
 total energy-change (2. order) : 0.2250676E-04  (-0.7745539E-05)
 number of electron     112.0000007 magnetization 
 augmentation part       25.2483054 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6580.07060239
  -Hartree energ DENC   =      -902.34173702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.83596560
  PAW double counting   =     15380.91112096   -14528.30429759
  entropy T*S    EENTRO =         0.00723538
  eigenvalues    EBANDS =      -255.44207927
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.74519506 eV

  energy without entropy =     -175.75243045  energy(sigma->0) =     -175.74760686


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4114       2 -36.3877       3 -36.9072       4 -36.4949       5 -33.6783
       6 -33.7580       7 -33.6304       8 -34.0597       9 -34.5870      10 -34.8497
      11 -34.6298      12 -34.4429      13 -39.2660      14 -38.8559      15 -38.7415
      16 -38.5922
 
 
 
 E-fermi :   6.7780     XC(G=0): -12.6541     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4391      2.00000
      2     -24.3855      2.00000
      3     -24.3674      2.00000
      4     -24.3165      2.00000
      5     -24.2748      2.00000
      6     -24.2557      2.00000
      7     -24.1665      2.00000
      8     -24.1256      2.00000
      9     -24.0990      2.00000
     10     -23.9855      2.00000
     11     -23.9512      2.00000
     12     -23.9263      2.00000
     13      -1.3744      2.00000
     14       1.2150      2.00000
     15       1.4010      2.00000
     16       1.5271      2.00000
     17       1.7329      2.00000
     18       1.7819      2.00000
     19       1.8603      2.00000
     20       2.0396      2.00000
     21       2.2414      2.00000
     22       2.3408      2.00000
     23       2.4748      2.00000
     24       2.6194      2.00000
     25       2.7213      2.00000
     26       2.8777      2.00000
     27       2.9441      2.00000
     28       3.1282      2.00000
     29       3.2056      2.00000
     30       3.2984      2.00000
     31       3.5046      2.00000
     32       3.5846      2.00000
     33       3.6389      2.00000
     34       3.6879      2.00000
     35       3.8255      2.00000
     36       3.9303      2.00000
     37       3.9652      2.00000
     38       4.0737      2.00000
     39       4.1929      2.00000
     40       4.2969      2.00000
     41       4.4387      2.00000
     42       4.6213      2.00000
     43       4.7071      2.00000
     44       4.7180      2.00000
     45       4.8570      2.00000
     46       5.0284      2.00000
     47       5.2270      2.00000
     48       5.3794      2.00000
     49       5.4766      2.00000
     50       5.5098      2.00000
     51       5.6523      2.00000
     52       5.7292      2.00000
     53       5.8245      2.00000
     54       6.1084      2.00000
     55       6.1585      2.00000
     56       6.4007      2.00000
     57       6.8634      0.00739
     58       7.0075     -0.00739
     59       7.1564     -0.00000
     60       7.3152     -0.00000
     61       7.4257     -0.00000
     62       7.5409     -0.00000
     63       7.6416     -0.00000
     64       7.6944     -0.00000
     65       7.7925     -0.00000
     66       7.9620     -0.00000
     67       8.1272     -0.00000
     68       8.2230     -0.00000
     69       8.2897     -0.00000
     70       8.3386     -0.00000
     71       8.5302     -0.00000
     72       8.6075     -0.00000
     73       8.9457     -0.00000
     74       9.1126     -0.00000
     75       9.1643     -0.00000
     76       9.2897     -0.00000
     77       9.3243     -0.00000
     78       9.4118     -0.00000
     79       9.5461     -0.00000
     80       9.6256      0.00000
     81       9.7412      0.00000
     82       9.8035      0.00000
     83       9.8636      0.00000
     84      10.0920      0.00000
     85      10.1651      0.00000
     86      10.2350      0.00000
     87      10.2483      0.00000
     88      10.4593      0.00000
     89      10.7474      0.00000
     90      10.7981      0.00000
     91      10.9022      0.00000
     92      11.0659      0.00000
     93      11.0728      0.00000
     94      11.2109      0.00000
     95      11.3642      0.00000
     96      11.4431      0.00000
     97      11.5110      0.00000
     98      11.6677      0.00000
     99      11.8002      0.00000
    100      12.0141      0.00000
    101      12.0965      0.00000
    102      12.4358      0.00000
    103      12.5125      0.00000
    104      13.0354      0.00000
    105      13.2047      0.00000
    106      14.7107      0.00000
    107      15.1915      0.00000
    108      15.7625      0.00000
    109      16.0800      0.00000
    110      16.2820      0.00000
    111      16.8009      0.00000
    112      16.9912      0.00000
    113      17.3181      0.00000
    114      17.5041      0.00000
    115      17.6137      0.00000
    116      17.9007      0.00000
    117      18.1564      0.00000
    118      18.4200      0.00000
    119      18.8138      0.00000
    120      19.0513      0.00000
    121      19.3743      0.00000
    122      19.4760      0.00000
    123      19.5680      0.00000
    124      19.7266      0.00000
    125      20.2201      0.00000
    126      20.3696      0.00000
    127      20.3848      0.00000
    128      20.4489      0.00000
    129      20.4803      0.00000
    130      20.6347      0.00000
    131      20.6613      0.00000
    132      20.8183      0.00000
    133      21.1316      0.00000
    134      21.3432      0.00000
    135      21.6265      0.00000
    136      21.8904      0.00000
    137      22.2070      0.00000
    138      22.2618      0.00000
    139      22.3930      0.00000
    140      22.6733      0.00000
    141      22.7775      0.00000
    142      22.9904      0.00000
    143      23.0751      0.00000
    144      23.1400      0.00000
    145      23.1706      0.00000
    146      23.5854      0.00000
    147      23.7773      0.00000
    148      23.9639      0.00000
    149      24.1484      0.00000
    150      24.4694      0.00000
    151      24.6324      0.00000
    152      24.8352      0.00000
    153      24.9576      0.00000
    154      25.1671      0.00000
    155      25.3357      0.00000
    156      25.6223      0.00000
    157      25.8128      0.00000
    158      25.9906      0.00000
    159      26.0895      0.00000
    160      26.2146      0.00000
    161      26.3615      0.00000
    162      26.7499      0.00000
    163      26.9892      0.00000
    164      27.1641      0.00000
    165      27.3857      0.00000
    166      27.5692      0.00000
    167      27.8180      0.00000
    168      28.0186      0.00000
    169      28.1270      0.00000
    170      28.4582      0.00000
    171      28.5627      0.00000
    172      28.7318      0.00000
    173      28.8452      0.00000
    174      29.0127      0.00000
    175      29.4329      0.00000
    176      29.4978      0.00000
    177      29.6754      0.00000
    178      29.9413      0.00000
    179      30.1791      0.00000
    180      30.2139      0.00000
    181      30.3828      0.00000
    182      30.6449      0.00000
    183      30.9776      0.00000
    184      31.1714      0.00000
    185      31.3669      0.00000
    186      31.4481      0.00000
    187      31.5879      0.00000
    188      31.6750      0.00000
    189      32.0319      0.00000
    190      32.1746      0.00000
    191      32.2626      0.00000
    192      32.6891      0.00000
    193      32.8361      0.00000
    194      32.9151      0.00000
    195      33.0517      0.00000
    196      33.1899      0.00000
    197      33.2911      0.00000
    198      33.3469      0.00000
    199      33.4729      0.00000
    200      33.5972      0.00000
    201      33.8169      0.00000
    202      33.8796      0.00000
    203      34.0526      0.00000
    204      34.1728      0.00000
    205      34.2448      0.00000
    206      34.3309      0.00000
    207      34.4552      0.00000
    208      34.5803      0.00000
    209      34.5965      0.00000
    210      34.7576      0.00000
    211      34.9208      0.00000
    212      35.1244      0.00000
    213      35.3570      0.00000
    214      35.4894      0.00000
    215      35.6121      0.00000
    216      35.7715      0.00000
    217      35.8468      0.00000
    218      35.9794      0.00000
    219      36.2451      0.00000
    220      36.5137      0.00000
    221      36.6625      0.00000
    222      36.7965      0.00000
    223      36.8774      0.00000
    224      37.0728      0.00000
    225      37.1351      0.00000
    226      37.3585      0.00000
    227      37.5488      0.00000
    228      37.6566      0.00000
    229      37.7479      0.00000
    230      37.8961      0.00000
    231      37.9171      0.00000
    232      38.1840      0.00000
    233      38.3625      0.00000
    234      38.5100      0.00000
    235      38.6735      0.00000
    236      38.7446      0.00000
    237      38.8748      0.00000
    238      38.9418      0.00000
    239      39.0166      0.00000
    240      39.2408      0.00000
    241      39.2937      0.00000
    242      39.5334      0.00000
    243      39.6190      0.00000
    244      39.7075      0.00000
    245      40.0021      0.00000
    246      40.0789      0.00000
    247      40.2473      0.00000
    248      40.3533      0.00000
    249      40.4358      0.00000
    250      40.6987      0.00000
    251      40.8104      0.00000
    252      40.9405      0.00000
    253      41.0701      0.00000
    254      41.1197      0.00000
    255      41.1844      0.00000
    256      41.2853      0.00000
    257      41.3142      0.00000
    258      41.4450      0.00000
    259      41.4643      0.00000
    260      41.4887      0.00000
    261      41.6563      0.00000
    262      41.7030      0.00000
    263      41.7175      0.00000
    264      41.7734      0.00000
    265      41.7970      0.00000
    266      41.8280      0.00000
    267      41.8362      0.00000
    268      41.8795      0.00000
    269      41.9060      0.00000
    270      41.9477      0.00000
    271      41.9921      0.00000
    272      42.0350      0.00000
    273      42.0560      0.00000
    274      42.0791      0.00000
    275      42.1145      0.00000
    276      42.1361      0.00000
    277      42.2138      0.00000
    278      42.2288      0.00000
    279      42.2535      0.00000
    280      42.2997      0.00000
    281      42.3095      0.00000
    282      42.3449      0.00000
    283      42.3750      0.00000
    284      42.4178      0.00000
    285      42.4276      0.00000
    286      42.4607      0.00000
    287      42.5110      0.00000
    288      42.5393      0.00000
    289      42.5766      0.00000
    290      42.7688      0.00000
    291      42.8272      0.00000
    292      43.0011      0.00000
    293      43.1456      0.00000
    294      43.2283      0.00000
    295      43.3647      0.00000
    296      43.6436      0.00000
    297      43.6696      0.00000
    298      43.8203      0.00000
    299      43.8715      0.00000
    300      44.1278      0.00000
    301      44.3823      0.00000
    302      44.5587      0.00000
    303      44.6184      0.00000
    304      44.6593      0.00000
    305      45.0760      0.00000
    306      45.1575      0.00000
    307      45.4002      0.00000
    308      45.4545      0.00000
    309      45.6894      0.00000
    310      45.7616      0.00000
    311      45.9349      0.00000
    312      46.2098      0.00000
    313      46.4012      0.00000
    314      46.5102      0.00000
    315      46.6883      0.00000
    316      46.7353      0.00000
    317      46.8460      0.00000
    318      46.9527      0.00000
    319      47.0279      0.00000
    320      47.0616      0.00000
    321      47.1510      0.00000
    322      47.2203      0.00000
    323      47.3238      0.00000
    324      47.3640      0.00000
    325      47.4584      0.00000
    326      47.5477      0.00000
    327      47.6149      0.00000
    328      47.6770      0.00000
    329      47.7330      0.00000
    330      47.7887      0.00000
    331      47.8053      0.00000
    332      47.8203      0.00000
    333      47.9530      0.00000
    334      48.0188      0.00000
    335      48.1439      0.00000
    336      48.2549      0.00000
    337      48.4406      0.00000
    338      48.5922      0.00000
    339      48.7201      0.00000
    340      48.7529      0.00000
    341      48.9862      0.00000
    342      49.1355      0.00000
    343      49.2543      0.00000
    344      49.2945      0.00000
    345      49.5353      0.00000
    346      49.8127      0.00000
    347      50.0115      0.00000
    348      50.1524      0.00000
    349      50.1742      0.00000
    350      50.3307      0.00000
    351      50.5696      0.00000
    352      50.6604      0.00000
    353      50.6892      0.00000
    354      50.8772      0.00000
    355      51.0590      0.00000
    356      51.2492      0.00000
    357      51.4631      0.00000
    358      51.6019      0.00000
    359      51.7529      0.00000
    360      51.8703      0.00000
    361      51.9755      0.00000
    362      52.1902      0.00000
    363      52.3921      0.00000
    364      52.4950      0.00000
    365      52.6787      0.00000
    366      52.7970      0.00000
    367      52.8612      0.00000
    368      53.0262      0.00000
    369      53.1196      0.00000
    370      53.3851      0.00000
    371      53.4576      0.00000
    372      53.5368      0.00000
    373      53.7001      0.00000
    374      53.7547      0.00000
    375      53.8421      0.00000
    376      53.9806      0.00000
    377      54.1316      0.00000
    378      54.2906      0.00000
    379      54.3770      0.00000
    380      54.4416      0.00000
    381      54.6033      0.00000
    382      54.6694      0.00000
    383      54.9552      0.00000
    384      55.1296      0.00000
    385      55.3106      0.00000
    386      55.5045      0.00000
    387      55.5236      0.00000
    388      55.6471      0.00000
    389      55.9302      0.00000
    390      56.0007      0.00000
    391      56.1340      0.00000
    392      56.2962      0.00000
    393      56.5109      0.00000
    394      56.5612      0.00000
    395      56.7127      0.00000
    396      56.8156      0.00000
    397      56.9255      0.00000
    398      57.1268      0.00000
    399      57.2850      0.00000
    400      57.3773      0.00000
    401      57.5191      0.00000
    402      57.5610      0.00000
    403      57.6964      0.00000
    404      57.7086      0.00000
    405      57.9095      0.00000
    406      58.0108      0.00000
    407      58.0742      0.00000
    408      58.3334      0.00000
    409      58.5614      0.00000
    410      58.7854      0.00000
    411      58.8772      0.00000
    412      58.9321      0.00000
    413      59.0072      0.00000
    414      59.0532      0.00000
    415      59.2084      0.00000
    416      59.4033      0.00000
    417      59.4875      0.00000
    418      59.6203      0.00000
    419      59.7912      0.00000
    420      59.9486      0.00000
    421      60.1249      0.00000
    422      60.2125      0.00000
    423      60.4675      0.00000
    424      60.5238      0.00000
    425      60.7974      0.00000
    426      60.9085      0.00000
    427      60.9306      0.00000
    428      61.2127      0.00000
    429      61.3636      0.00000
    430      61.4661      0.00000
    431      61.5306      0.00000
    432      61.6457      0.00000
    433      61.8168      0.00000
    434      61.9191      0.00000
    435      62.0918      0.00000
    436      62.1254      0.00000
    437      62.2888      0.00000
    438      62.3960      0.00000
    439      62.5108      0.00000
    440      62.7214      0.00000
    441      62.7461      0.00000
    442      62.8409      0.00000
    443      62.9300      0.00000
    444      63.0733      0.00000
    445      63.2299      0.00000
    446      63.3291      0.00000
    447      63.4757      0.00000
    448      63.8170      0.00000
    449      63.8465      0.00000
    450      63.9442      0.00000
    451      64.1420      0.00000
    452      64.2033      0.00000
    453      64.3550      0.00000
    454      64.4787      0.00000
    455      64.5233      0.00000
    456      64.7185      0.00000
    457      64.8426      0.00000
    458      64.8736      0.00000
    459      64.9466      0.00000
    460      65.2169      0.00000
    461      65.2394      0.00000
    462      65.4604      0.00000
    463      65.5787      0.00000
    464      65.6236      0.00000
    465      65.7743      0.00000
    466      66.0490      0.00000
    467      66.1071      0.00000
    468      66.3760      0.00000
    469      66.4648      0.00000
    470      66.5666      0.00000
    471      66.8524      0.00000
    472      67.0511      0.00000
    473      67.2570      0.00000
    474      67.3384      0.00000
    475      67.4801      0.00000
    476      67.6521      0.00000
    477      67.8722      0.00000
    478      68.1321      0.00000
    479      68.2732      0.00000
    480      68.3717      0.00000
    481      68.6170      0.00000
    482      68.9166      0.00000
    483      68.9474      0.00000
    484      69.3478      0.00000
    485      69.4255      0.00000
    486      69.5545      0.00000
    487      69.9745      0.00000
    488      70.1921      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.189   0.005  -0.003  -0.011   0.002  -7.415   0.004  -0.003
  0.005  -7.210   0.008  -0.001  -0.001   0.004  -7.436   0.008
 -0.003   0.008  -7.236   0.004   0.005  -0.003   0.008  -7.462
 -0.011  -0.001   0.004  -7.211   0.007  -0.011  -0.001   0.004
  0.002  -0.001   0.005   0.007  -7.217   0.002  -0.001   0.005
 -7.415   0.004  -0.003  -0.011   0.002  -7.631   0.004  -0.003
  0.004  -7.436   0.008  -0.001  -0.001   0.004  -7.651   0.008
 -0.003   0.008  -7.462   0.004   0.005  -0.003   0.008  -7.678
 -0.011  -0.001   0.004  -7.437   0.007  -0.011  -0.001   0.004
  0.002  -0.001   0.005   0.007  -7.443   0.002  -0.001   0.005
 -0.000   0.004   0.010  -0.004   0.002  -0.001   0.004   0.010
 -0.000   0.010   0.020  -0.008   0.004  -0.000   0.010   0.020
  0.016   0.015   0.018  -0.012   0.029   0.016   0.016   0.018
 -0.012  -0.031  -0.000   0.017   0.001  -0.012  -0.032  -0.000
 -0.034  -0.012  -0.001   0.018   0.002  -0.034  -0.012  -0.001
  0.022   0.022   0.025  -0.014   0.040   0.023   0.023   0.025
 -0.014  -0.042   0.003   0.023   0.001  -0.015  -0.042   0.003
 -0.045  -0.014  -0.002   0.025   0.005  -0.046  -0.015  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.284   0.275   0.165  -0.424  -0.167  -3.030  -0.210  -0.225   0.324   0.189  -0.088  -0.014  -0.044   0.014   0.038   0.009
  0.275   2.344  -0.274  -0.354   0.296  -0.213  -3.139   0.405   0.310  -0.377  -0.079  -0.015  -0.097   0.053  -0.009   0.012
  0.165  -0.274   2.353  -0.095   0.032  -0.209   0.391  -3.398   0.074  -0.067  -0.048  -0.006  -0.051  -0.085   0.022   0.003
 -0.424  -0.354  -0.095   2.028  -0.055   0.315   0.310   0.078  -2.749   0.047   0.156   0.010  -0.023  -0.085  -0.128  -0.001
 -0.167   0.296   0.032  -0.055   2.451   0.188  -0.366  -0.067   0.040  -3.521   0.048  -0.003  -0.057  -0.001  -0.066   0.001
 -3.030  -0.213  -0.209   0.315   0.188   4.949   0.127   0.275  -0.374  -0.197  -0.020   0.008   0.007  -0.011  -0.092   0.002
 -0.210  -3.139   0.391   0.310  -0.366   0.127   5.002  -0.440  -0.313   0.447  -0.153   0.013   0.083  -0.106  -0.018  -0.004
 -0.225   0.405  -3.398   0.078  -0.067   0.275  -0.440   5.141  -0.040   0.128  -0.066   0.011   0.047   0.099  -0.010   0.001
  0.324   0.310   0.074  -2.749   0.040  -0.374  -0.313  -0.040   4.511  -0.022  -0.199  -0.011  -0.030   0.134   0.206  -0.001
  0.189  -0.377  -0.067   0.047  -3.521  -0.197   0.447   0.128  -0.022   5.300  -0.103   0.004   0.004   0.034   0.098   0.009
 -0.088  -0.079  -0.048   0.156   0.048  -0.020  -0.153  -0.066  -0.199  -0.103   1.980  -0.092  -0.056   0.053   0.038  -0.001
 -0.014  -0.015  -0.006   0.010  -0.003   0.008   0.013   0.011  -0.011   0.004  -0.092   0.006   0.004  -0.002  -0.001  -0.000
 -0.044  -0.097  -0.051  -0.023  -0.057   0.007   0.083   0.047  -0.030   0.004  -0.056   0.004   0.264   0.002  -0.007  -0.030
  0.014   0.053  -0.085  -0.085  -0.001  -0.011  -0.106   0.099   0.134   0.034   0.053  -0.002   0.002   0.249   0.014  -0.001
  0.038  -0.009   0.022  -0.128  -0.066  -0.092  -0.018  -0.010   0.206   0.098   0.038  -0.001  -0.007   0.014   0.245  -0.000
  0.009   0.012   0.003  -0.001   0.001   0.002  -0.004   0.001  -0.001   0.009  -0.001  -0.000  -0.030  -0.001  -0.000   0.004
 -0.005  -0.005   0.011   0.013  -0.001  -0.003   0.001  -0.015  -0.011  -0.002  -0.001   0.000  -0.001  -0.028  -0.001  -0.000
 -0.003  -0.002  -0.004   0.017   0.007  -0.004  -0.002   0.003  -0.017  -0.012   0.000   0.000   0.001  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.613E+02 -.150E+02 0.152E+02   -.618E+02 0.167E+02 -.153E+02   -.420E+00 0.139E+01 0.664E+00   0.142E-02 0.708E-02 0.411E-02
   0.242E+02 0.478E+02 -.125E+02   -.240E+02 -.509E+02 0.984E+01   -.446E+00 0.107E+01 0.131E+01   0.178E-02 -.359E-02 0.398E-02
   -.548E+02 0.248E+02 0.431E+01   0.542E+02 -.269E+02 -.503E+01   0.223E+01 -.215E+00 0.181E+01   -.493E-02 -.736E-02 -.587E-02
   -.768E+02 -.352E+02 0.671E+01   0.780E+02 0.376E+02 -.661E+01   -.156E+01 -.104E+00 -.307E+01   -.357E-02 -.102E-02 -.427E-02
   -.197E+02 -.232E+02 -.832E+01   0.230E+02 0.234E+02 0.110E+02   -.159E+01 -.153E+00 -.142E+01   0.149E-02 -.199E-01 0.257E-02
   0.127E+02 -.535E+02 -.669E+01   -.130E+02 0.548E+02 0.877E+01   0.313E+00 -.401E+00 -.693E+00   -.214E-02 -.895E-02 -.649E-03
   0.541E+01 0.523E+02 0.109E+02   -.184E+01 -.523E+02 -.889E+01   -.212E+01 -.129E+01 -.177E+01   0.870E-02 0.148E-01 0.388E-03
   0.225E+01 0.222E+02 -.168E+02   -.338E+01 -.222E+02 0.170E+02   0.106E+01 0.691E-01 -.815E+00   -.987E-03 0.177E-01 -.811E-03
   0.122E+02 -.145E+01 -.131E+02   -.118E+02 0.144E+01 0.122E+02   -.755E+00 -.146E+01 0.119E+01   -.975E-03 -.413E-02 -.157E-03
   0.547E+02 0.124E+02 0.157E+02   -.537E+02 -.132E+02 -.165E+02   -.379E+00 -.901E+00 0.906E+00   0.103E-02 0.606E-02 -.274E-02
   -.492E+02 -.171E+02 0.666E+01   0.498E+02 0.170E+02 -.605E+01   0.102E+00 0.668E+00 -.634E+00   -.813E-03 0.298E-02 0.315E-02
   0.699E+02 0.183E+01 0.295E+02   -.707E+02 -.175E+01 -.298E+02   -.800E+00 0.181E-01 -.199E+01   0.240E-02 -.578E-02 -.597E-02
   -.429E+02 -.862E+01 -.409E+01   0.436E+02 0.872E+01 0.422E+01   -.119E+01 0.739E+00 0.886E+00   -.414E-02 -.578E-02 0.671E-02
   -.283E+02 0.273E+02 -.651E+01   0.262E+02 -.270E+02 0.578E+01   0.934E+00 0.251E+00 -.960E-01   -.161E-02 0.639E-02 -.106E-02
   -.173E+02 -.191E+02 -.156E+02   0.179E+02 0.197E+02 0.161E+02   -.181E+01 0.468E+00 0.167E+00   0.379E-03 0.940E-02 -.142E-02
   0.520E+02 -.152E+02 -.199E+01   -.526E+02 0.150E+02 0.331E+01   0.784E+00 -.277E+00 0.137E+00   0.113E-02 -.110E-01 0.462E-02
 -----------------------------------------------------------------------------------------------
   0.565E+01 0.127E+00 0.341E+01   -.711E-13 0.124E-13 -.213E-13   -.565E+01 -.129E+00 -.341E+01   -.852E-03 -.318E-02 0.259E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.53503      1.58511      5.45864        -0.879895      3.073820      0.529659
      6.00415      4.37715      6.23459        -0.240012     -2.054702     -1.385590
      1.68217      4.64514      1.62834         1.718399     -2.389660      1.079376
      2.71943      0.12718      2.61653        -0.372520      2.287606     -2.979650
      0.40035      0.05756      0.27856         1.639345      0.091302      1.250816
      0.26252      6.41386      3.38258         0.006447      0.874005      1.385122
      6.42431      3.30172      3.68354         1.465618     -1.224216      0.279368
      3.62119      3.17785      6.43772        -0.078687      0.069168     -0.602841
      3.71973      0.06688      0.25949        -0.362133     -1.481035      0.339806
      5.07338      1.77759      2.18229         0.681494     -1.763556      0.086738
      2.15627      1.20732      4.91387         0.735855      0.511086     -0.027015
      5.09831      4.79700      2.12328        -1.591291      0.090187     -2.321446
      1.94666      4.55892      4.96378        -0.483810      0.827544      1.024466
      3.04989      3.03676      3.12399        -1.141513      0.537890     -0.822585
      1.19936      2.28442      0.96127        -1.219583      1.088160      0.698154
      4.33913      5.58817      4.39720         0.121814     -0.543739      1.464766
 -----------------------------------------------------------------------------------
    total drift:                               -0.000473     -0.006138     -0.000856


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.74519506 eV

  energy  without entropy=     -175.75243045  energy(sigma->0) =     -175.74760686
 
 d Force = 0.2029544E-01[ 0.116E-01, 0.290E-01]  d Energy = 0.2038225E-01-0.868E-04
 d Force = 0.1290033E+01[ 0.116E+01, 0.142E+01]  d Ewald  = 0.1289881E+01 0.153E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9957

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.745195  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.418501 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
     LOOP+:  cpu time    3.42: real time    3.44


----------------------------------------- Iteration   30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.22: real time    1.22
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2858135E-01  (-0.1690551E-03)
 number of electron     111.9999986 magnetization 
 augmentation part       25.2468439 magnetization 

 Broyden mixing:
  rms(total) = 0.32348E-02    rms(broyden)= 0.32266E-02
  rms(prec ) = 0.42371E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6581.36014874
  -Hartree energ DENC   =      -901.00102667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.84668468
  PAW double counting   =     15375.69303676   -14523.08853351
  entropy T*S    EENTRO =         0.00709686
  eigenvalues    EBANDS =      -255.50866939
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.77379892 eV

  energy without entropy =     -175.78089577  energy(sigma->0) =     -175.77616454


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5831071E-03  (-0.5096196E-03)
 number of electron     111.9999986 magnetization 
 augmentation part       25.2471152 magnetization 

 Broyden mixing:
  rms(total) = 0.22289E-02    rms(broyden)= 0.22205E-02
  rms(prec ) = 0.35986E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8714
  0.8714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6581.36014874
  -Hartree energ DENC   =      -901.00800392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.84648711
  PAW double counting   =     15375.61157602   -14523.00690249
  entropy T*S    EENTRO =         0.00601675
  eigenvalues    EBANDS =      -255.50156301
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.77438202 eV

  energy without entropy =     -175.78039878  energy(sigma->0) =     -175.77638761


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.63

 eigenvalue-minimisations  :   847
 total energy-change (2. order) : 0.8760900E-05  (-0.1113095E-04)
 number of electron     111.9999986 magnetization 
 augmentation part       25.2471152 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6581.36014874
  -Hartree energ DENC   =      -900.99965393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.84691304
  PAW double counting   =     15375.47757555   -14522.87295833
  entropy T*S    EENTRO =         0.00601662
  eigenvalues    EBANDS =      -255.50942185
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.77437326 eV

  energy without entropy =     -175.78038988  energy(sigma->0) =     -175.77637880


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4075       2 -36.3866       3 -36.9110       4 -36.4914       5 -33.6809
       6 -33.7648       7 -33.6315       8 -34.0693       9 -34.5939      10 -34.8163
      11 -34.6296      12 -34.4493      13 -39.2732      14 -38.8541      15 -38.7380
      16 -38.6000
 
 
 
 E-fermi :   6.4912     XC(G=0): -12.6544     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4470      2.00000
      2     -24.3910      2.00000
      3     -24.3715      2.00000
      4     -24.3224      2.00000
      5     -24.2763      2.00000
      6     -24.2587      2.00000
      7     -24.1727      2.00000
      8     -24.1286      2.00000
      9     -24.1001      2.00000
     10     -23.9861      2.00000
     11     -23.9550      2.00000
     12     -23.9277      2.00000
     13      -1.3750      2.00000
     14       1.2143      2.00000
     15       1.3999      2.00000
     16       1.5271      2.00000
     17       1.7329      2.00000
     18       1.7818      2.00000
     19       1.8620      2.00000
     20       2.0464      2.00000
     21       2.2415      2.00000
     22       2.3463      2.00000
     23       2.4771      2.00000
     24       2.6138      2.00000
     25       2.7211      2.00000
     26       2.8870      2.00000
     27       2.9520      2.00000
     28       3.1186      2.00000
     29       3.2048      2.00000
     30       3.3044      2.00000
     31       3.4920      2.00000
     32       3.5904      2.00000
     33       3.6376      2.00000
     34       3.6784      2.00000
     35       3.8137      2.00000
     36       3.9306      2.00000
     37       3.9675      2.00000
     38       4.0731      2.00000
     39       4.1963      2.00000
     40       4.2955      2.00000
     41       4.4457      2.00000
     42       4.6192      2.00000
     43       4.7046      2.00000
     44       4.7212      2.00000
     45       4.8580      2.00000
     46       5.0274      2.00000
     47       5.2266      2.00000
     48       5.3902      2.00000
     49       5.4817      2.00000
     50       5.5158      2.00000
     51       5.6346      2.00000
     52       5.7165      2.00000
     53       5.8221      2.00000
     54       6.1225      2.00001
     55       6.1609      2.00006
     56       6.4042      1.99994
     57       6.8556     -0.00001
     58       7.0036     -0.00000
     59       7.1669     -0.00000
     60       7.3235     -0.00000
     61       7.4117     -0.00000
     62       7.5496     -0.00000
     63       7.6479     -0.00000
     64       7.7056     -0.00000
     65       7.8079     -0.00000
     66       7.9592     -0.00000
     67       8.1364     -0.00000
     68       8.2267     -0.00000
     69       8.2848     -0.00000
     70       8.3370     -0.00000
     71       8.5261     -0.00000
     72       8.6125     -0.00000
     73       8.9549     -0.00000
     74       9.1071     -0.00000
     75       9.1585     -0.00000
     76       9.2798     -0.00000
     77       9.3245      0.00000
     78       9.4077      0.00000
     79       9.5287      0.00000
     80       9.6339      0.00000
     81       9.7397      0.00000
     82       9.8039      0.00000
     83       9.8610      0.00000
     84      10.0879      0.00000
     85      10.1674      0.00000
     86      10.2286      0.00000
     87      10.2493      0.00000
     88      10.4599      0.00000
     89      10.7459      0.00000
     90      10.7943      0.00000
     91      10.9038      0.00000
     92      11.0534      0.00000
     93      11.0702      0.00000
     94      11.1997      0.00000
     95      11.3606      0.00000
     96      11.4488      0.00000
     97      11.5323      0.00000
     98      11.6564      0.00000
     99      11.7753      0.00000
    100      12.0030      0.00000
    101      12.1051      0.00000
    102      12.4373      0.00000
    103      12.5131      0.00000
    104      13.0363      0.00000
    105      13.2154      0.00000
    106      14.6955      0.00000
    107      15.1797      0.00000
    108      15.7528      0.00000
    109      16.0888      0.00000
    110      16.2997      0.00000
    111      16.8033      0.00000
    112      16.9902      0.00000
    113      17.3278      0.00000
    114      17.4954      0.00000
    115      17.6124      0.00000
    116      17.9015      0.00000
    117      18.1582      0.00000
    118      18.4260      0.00000
    119      18.8346      0.00000
    120      19.0484      0.00000
    121      19.3658      0.00000
    122      19.4735      0.00000
    123      19.5753      0.00000
    124      19.7318      0.00000
    125      20.2541      0.00000
    126      20.3711      0.00000
    127      20.3873      0.00000
    128      20.4442      0.00000
    129      20.4829      0.00000
    130      20.6283      0.00000
    131      20.6495      0.00000
    132      20.8217      0.00000
    133      21.1374      0.00000
    134      21.3587      0.00000
    135      21.6343      0.00000
    136      21.9069      0.00000
    137      22.1923      0.00000
    138      22.2833      0.00000
    139      22.3992      0.00000
    140      22.6753      0.00000
    141      22.7841      0.00000
    142      22.9881      0.00000
    143      23.0695      0.00000
    144      23.1208      0.00000
    145      23.1573      0.00000
    146      23.5867      0.00000
    147      23.7708      0.00000
    148      23.9396      0.00000
    149      24.1402      0.00000
    150      24.4954      0.00000
    151      24.6401      0.00000
    152      24.8418      0.00000
    153      24.9709      0.00000
    154      25.1670      0.00000
    155      25.3294      0.00000
    156      25.6053      0.00000
    157      25.7984      0.00000
    158      25.9727      0.00000
    159      26.1080      0.00000
    160      26.2055      0.00000
    161      26.3411      0.00000
    162      26.7402      0.00000
    163      26.9882      0.00000
    164      27.1685      0.00000
    165      27.3606      0.00000
    166      27.5702      0.00000
    167      27.8249      0.00000
    168      28.0345      0.00000
    169      28.1326      0.00000
    170      28.4605      0.00000
    171      28.5662      0.00000
    172      28.7276      0.00000
    173      28.8327      0.00000
    174      29.0168      0.00000
    175      29.4345      0.00000
    176      29.4813      0.00000
    177      29.6735      0.00000
    178      29.9485      0.00000
    179      30.1858      0.00000
    180      30.1945      0.00000
    181      30.3756      0.00000
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    271      41.9871      0.00000
    272      42.0381      0.00000
    273      42.0517      0.00000
    274      42.0890      0.00000
    275      42.1107      0.00000
    276      42.1316      0.00000
    277      42.2145      0.00000
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    300      44.1345      0.00000
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    336      48.2627      0.00000
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    340      48.7547      0.00000
    341      48.9921      0.00000
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    413      59.0228      0.00000
    414      59.0653      0.00000
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    416      59.4055      0.00000
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    418      59.6178      0.00000
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    421      60.1101      0.00000
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    428      61.1998      0.00000
    429      61.3607      0.00000
    430      61.4777      0.00000
    431      61.5377      0.00000
    432      61.6274      0.00000
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    435      62.0545      0.00000
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    438      62.4062      0.00000
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    440      62.7056      0.00000
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    442      62.8462      0.00000
    443      62.9397      0.00000
    444      63.0910      0.00000
    445      63.2159      0.00000
    446      63.3303      0.00000
    447      63.4830      0.00000
    448      63.8206      0.00000
    449      63.8460      0.00000
    450      63.9539      0.00000
    451      64.1260      0.00000
    452      64.2064      0.00000
    453      64.3369      0.00000
    454      64.4810      0.00000
    455      64.5157      0.00000
    456      64.7207      0.00000
    457      64.8342      0.00000
    458      64.8839      0.00000
    459      64.9465      0.00000
    460      65.2128      0.00000
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    466      66.0408      0.00000
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    468      66.3818      0.00000
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    476      67.6757      0.00000
    477      67.8602      0.00000
    478      68.1193      0.00000
    479      68.2658      0.00000
    480      68.3579      0.00000
    481      68.5947      0.00000
    482      68.9136      0.00000
    483      68.9440      0.00000
    484      69.3623      0.00000
    485      69.4363      0.00000
    486      69.5727      0.00000
    487      69.9358      0.00000
    488      70.0984      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.188   0.005  -0.003  -0.011   0.002  -7.414   0.005  -0.003
  0.005  -7.209   0.008  -0.001  -0.001   0.005  -7.435   0.008
 -0.003   0.008  -7.235   0.004   0.005  -0.003   0.008  -7.461
 -0.011  -0.001   0.004  -7.209   0.007  -0.011  -0.001   0.004
  0.002  -0.001   0.005   0.007  -7.216   0.002  -0.001   0.005
 -7.414   0.005  -0.003  -0.011   0.002  -7.630   0.005  -0.003
  0.005  -7.435   0.008  -0.001  -0.001   0.005  -7.650   0.008
 -0.003   0.008  -7.461   0.004   0.005  -0.003   0.008  -7.676
 -0.011  -0.001   0.004  -7.435   0.007  -0.010  -0.001   0.004
  0.002  -0.001   0.005   0.007  -7.442   0.002  -0.001   0.005
 -0.001   0.004   0.010  -0.004   0.002  -0.001   0.004   0.010
 -0.001   0.010   0.020  -0.008   0.004  -0.001   0.010   0.020
  0.018   0.015   0.018  -0.012   0.029   0.019   0.015   0.019
 -0.012  -0.031  -0.001   0.019   0.001  -0.012  -0.031  -0.001
 -0.034  -0.012  -0.002   0.018   0.004  -0.034  -0.012  -0.002
  0.025   0.021   0.025  -0.015   0.040   0.026   0.022   0.025
 -0.015  -0.042   0.002   0.025   0.001  -0.015  -0.042   0.002
 -0.045  -0.015  -0.004   0.024   0.007  -0.046  -0.015  -0.004
 total augmentation occupancy for first ion, spin component:           1
  2.300   0.287   0.160  -0.447  -0.164  -3.046  -0.221  -0.223   0.348   0.187  -0.091  -0.014  -0.046   0.013   0.038   0.009
  0.287   2.385  -0.282  -0.353   0.320  -0.224  -3.183   0.413   0.303  -0.404  -0.074  -0.016  -0.099   0.053  -0.009   0.013
  0.160  -0.282   2.365  -0.094   0.038  -0.207   0.398  -3.414   0.070  -0.074  -0.053  -0.006  -0.049  -0.086   0.025   0.003
 -0.447  -0.353  -0.094   2.038  -0.052   0.339   0.304   0.075  -2.764   0.042   0.158   0.010  -0.024  -0.089  -0.129  -0.001
 -0.164   0.320   0.038  -0.052   2.446   0.187  -0.392  -0.074   0.035  -3.515   0.047  -0.003  -0.057   0.001  -0.069   0.001
 -3.046  -0.224  -0.207   0.339   0.187   4.958   0.140   0.274  -0.399  -0.194  -0.014   0.007   0.011  -0.009  -0.091   0.003
 -0.221  -3.183   0.398   0.304  -0.392   0.140   5.052  -0.448  -0.303   0.479  -0.161   0.014   0.086  -0.106  -0.016  -0.005
 -0.223   0.413  -3.414   0.075  -0.074   0.274  -0.448   5.162  -0.033   0.136  -0.059   0.011   0.044   0.100  -0.013   0.001
  0.348   0.303   0.070  -2.764   0.035  -0.399  -0.303  -0.033   4.533  -0.018  -0.193  -0.011  -0.030   0.140   0.208  -0.001
  0.187  -0.404  -0.074   0.042  -3.515  -0.194   0.479   0.136  -0.018   5.296  -0.104   0.004   0.003   0.033   0.104   0.009
 -0.091  -0.074  -0.053   0.158   0.047  -0.014  -0.161  -0.059  -0.193  -0.104   1.983  -0.092  -0.055   0.055   0.039  -0.001
 -0.014  -0.016  -0.006   0.010  -0.003   0.007   0.014   0.011  -0.011   0.004  -0.092   0.006   0.004  -0.003  -0.001  -0.000
 -0.046  -0.099  -0.049  -0.024  -0.057   0.011   0.086   0.044  -0.030   0.003  -0.055   0.004   0.265   0.003  -0.007  -0.030
  0.013   0.053  -0.086  -0.089   0.001  -0.009  -0.106   0.100   0.140   0.033   0.055  -0.003   0.003   0.250   0.014  -0.001
  0.038  -0.009   0.025  -0.129  -0.069  -0.091  -0.016  -0.013   0.208   0.104   0.039  -0.001  -0.007   0.014   0.245  -0.000
  0.009   0.013   0.003  -0.001   0.001   0.003  -0.005   0.001  -0.001   0.009  -0.001  -0.000  -0.030  -0.001  -0.000   0.004
 -0.005  -0.005   0.011   0.014  -0.001  -0.003   0.001  -0.016  -0.011  -0.002  -0.001   0.000  -0.001  -0.028  -0.001  -0.000
 -0.003  -0.002  -0.005   0.017   0.008  -0.004  -0.003   0.003  -0.017  -0.012   0.000   0.000   0.001  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.620E+02 -.150E+02 0.148E+02   -.625E+02 0.167E+02 -.149E+02   -.448E+00 0.132E+01 0.558E+00   -.450E-02 -.190E-02 0.126E-03
   0.239E+02 0.471E+02 -.112E+02   -.237E+02 -.503E+02 0.849E+01   -.478E+00 0.116E+01 0.140E+01   -.216E-02 0.114E-02 0.892E-03
   -.550E+02 0.225E+02 0.413E+01   0.545E+02 -.245E+02 -.484E+01   0.213E+01 -.272E+00 0.177E+01   0.917E-02 0.253E-02 0.156E-02
   -.762E+02 -.334E+02 0.752E+01   0.773E+02 0.356E+02 -.765E+01   -.153E+01 -.329E-01 -.306E+01   0.449E-02 -.588E-04 -.123E-02
   -.222E+02 -.217E+02 -.495E+01   0.256E+02 0.221E+02 0.772E+01   -.168E+01 -.254E+00 -.154E+01   0.340E-02 0.441E-02 -.198E-02
   0.121E+02 -.495E+02 -.106E+02   -.124E+02 0.507E+02 0.129E+02   0.252E+00 -.461E+00 -.672E+00   0.585E-02 0.784E-02 -.219E-02
   0.578E+01 0.481E+02 0.985E+01   -.216E+01 -.480E+02 -.791E+01   -.213E+01 -.125E+01 -.175E+01   -.101E-02 -.467E-02 -.442E-02
   0.261E+01 0.223E+02 -.151E+02   -.373E+01 -.224E+02 0.152E+02   0.109E+01 0.146E+00 -.775E+00   -.489E-02 -.323E-02 -.395E-03
   0.135E+02 -.867E+00 -.124E+02   -.131E+02 0.855E+00 0.116E+02   -.808E+00 -.156E+01 0.116E+01   -.221E-02 0.972E-03 0.430E-02
   0.558E+02 0.111E+02 0.155E+02   -.547E+02 -.119E+02 -.164E+02   -.417E+00 -.854E+00 0.960E+00   -.382E-02 -.187E-02 0.149E-03
   -.485E+02 -.160E+02 0.489E+01   0.490E+02 0.158E+02 -.421E+01   0.702E-01 0.739E+00 -.557E+00   0.411E-02 0.171E-03 -.274E-02
   0.698E+02 0.186E+01 0.286E+02   -.706E+02 -.176E+01 -.290E+02   -.799E+00 0.649E-01 -.196E+01   -.666E-02 0.119E-02 -.672E-03
   -.424E+02 -.979E+01 -.401E+01   0.431E+02 0.983E+01 0.418E+01   -.120E+01 0.755E+00 0.870E+00   0.610E-02 0.117E-03 -.213E-02
   -.287E+02 0.263E+02 -.734E+01   0.267E+02 -.261E+02 0.662E+01   0.925E+00 0.259E+00 -.517E-01   -.116E-03 -.185E-02 0.524E-03
   -.183E+02 -.182E+02 -.137E+02   0.188E+02 0.187E+02 0.141E+02   -.163E+01 0.463E+00 0.139E+00   0.449E-02 -.237E-02 0.120E-02
   0.515E+02 -.148E+02 -.265E+01   -.521E+02 0.145E+02 0.397E+01   0.756E+00 -.255E+00 0.946E-01   -.686E-02 0.355E-02 -.355E-02
 -----------------------------------------------------------------------------------------------
   0.589E+01 0.299E-01 0.342E+01   -.284E-13 -.391E-13 0.226E-13   -.589E+01 -.405E-01 -.341E+01   0.539E-02 0.598E-02 -.106E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.54979      1.58672      5.45978        -0.965776      3.017501      0.491252
      6.00688      4.37596      6.23334        -0.254142     -2.028483     -1.316635
      1.68921      4.63971      1.63163         1.661537     -2.228523      1.062323
      2.72133      0.13864      2.62838        -0.344600      2.108460     -3.186249
      0.39704      0.05421      0.28309         1.785463      0.123557      1.231779
      0.25932      6.42078      3.36828         0.004285      0.753150      1.586505
      6.42073      3.29375      3.68155         1.485298     -1.101158      0.184123
      3.62121      3.18187      6.44171        -0.025875      0.052586     -0.642139
      3.72262      0.07455      0.26031        -0.408700     -1.572158      0.365466
      5.07025      1.76651      2.17860         0.649398     -1.657669      0.102376
      2.16068      1.21121      4.91123         0.642774      0.578668      0.120775
      5.09679      4.79086      2.12191        -1.620126      0.161605     -2.295333
      1.94463      4.55700      4.96030        -0.504492      0.790907      1.030998
      3.04874      3.03501      3.12389        -1.099520      0.534323     -0.769040
      1.19035      2.29049      0.96621        -1.122449      0.977348      0.622818
      4.33996      5.58818      4.39866         0.115920     -0.514679      1.410141
 -----------------------------------------------------------------------------------
    total drift:                               -0.001003     -0.004565     -0.000842


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.77437326 eV

  energy  without entropy=     -175.78038988  energy(sigma->0) =     -175.77637880
 
 d Force = 0.2892861E-01[ 0.201E-01, 0.378E-01]  d Energy = 0.2917820E-01-0.250E-03
 d Force = 0.1289645E+01[ 0.116E+01, 0.142E+01]  d Ewald  = 0.1289546E+01 0.988E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9938

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.774373  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.447679 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.992
     LOOP+:  cpu time    3.29: real time    3.30


----------------------------------------- Iteration   31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.31: real time    1.31
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.35

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3654984E-01  (-0.1515751E-03)
 number of electron     111.9999967 magnetization 
 augmentation part       25.2456597 magnetization 

 Broyden mixing:
  rms(total) = 0.42984E-02    rms(broyden)= 0.42841E-02
  rms(prec ) = 0.52366E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6582.63514320
  -Hartree energ DENC   =      -899.67797334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.85888568
  PAW double counting   =     15370.24290578   -14517.64160060
  entropy T*S    EENTRO =         0.00602126
  eigenvalues    EBANDS =      -255.57738655
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.81093186 eV

  energy without entropy =     -175.81695312  energy(sigma->0) =     -175.81293895


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3751542E-03  (-0.4466751E-03)
 number of electron     111.9999967 magnetization 
 augmentation part       25.2454442 magnetization 

 Broyden mixing:
  rms(total) = 0.29550E-02    rms(broyden)= 0.29517E-02
  rms(prec ) = 0.44979E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8346
  0.8346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6582.63514320
  -Hartree energ DENC   =      -899.66728605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.85949254
  PAW double counting   =     15369.27287020   -14516.67237210
  entropy T*S    EENTRO =         0.00602107
  eigenvalues    EBANDS =      -255.58703486
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.81130702 eV

  energy without entropy =     -175.81732809  energy(sigma->0) =     -175.81331404


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: real time    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.64: real time    0.64

 eigenvalue-minimisations  :   841
 total energy-change (2. order) : 0.7536973E-05  (-0.1051209E-04)
 number of electron     111.9999967 magnetization 
 augmentation part       25.2454442 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6582.63514320
  -Hartree energ DENC   =      -899.67758661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.85881882
  PAW double counting   =     15369.02419116   -14516.42282614
  entropy T*S    EENTRO =         0.00602115
  eigenvalues    EBANDS =      -255.57826748
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.81129948 eV

  energy without entropy =     -175.81732063  energy(sigma->0) =     -175.81330653


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4042       2 -36.3844       3 -36.9139       4 -36.4902       5 -33.6842
       6 -33.7704       7 -33.6334       8 -34.0772       9 -34.6006      10 -34.7835
      11 -34.6302      12 -34.4561      13 -39.2779      14 -38.8536      15 -38.7340
      16 -38.6077
 
 
 
 E-fermi :   6.4950     XC(G=0): -12.6546     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4537      2.00000
      2     -24.3955      2.00000
      3     -24.3756      2.00000
      4     -24.3276      2.00000
      5     -24.2777      2.00000
      6     -24.2613      2.00000
      7     -24.1776      2.00000
      8     -24.1312      2.00000
      9     -24.1017      2.00000
     10     -23.9872      2.00000
     11     -23.9585      2.00000
     12     -23.9290      2.00000
     13      -1.3755      2.00000
     14       1.2134      2.00000
     15       1.3993      2.00000
     16       1.5276      2.00000
     17       1.7330      2.00000
     18       1.7816      2.00000
     19       1.8640      2.00000
     20       2.0534      2.00000
     21       2.2410      2.00000
     22       2.3536      2.00000
     23       2.4793      2.00000
     24       2.6077      2.00000
     25       2.7209      2.00000
     26       2.8965      2.00000
     27       2.9606      2.00000
     28       3.1084      2.00000
     29       3.2051      2.00000
     30       3.3113      2.00000
     31       3.4787      2.00000
     32       3.5948      2.00000
     33       3.6360      2.00000
     34       3.6694      2.00000
     35       3.8010      2.00000
     36       3.9293      2.00000
     37       3.9723      2.00000
     38       4.0723      2.00000
     39       4.2009      2.00000
     40       4.2943      2.00000
     41       4.4517      2.00000
     42       4.6159      2.00000
     43       4.7014      2.00000
     44       4.7251      2.00000
     45       4.8584      2.00000
     46       5.0259      2.00000
     47       5.2247      2.00000
     48       5.4013      2.00000
     49       5.4857      2.00000
     50       5.5198      2.00000
     51       5.6158      2.00000
     52       5.7046      2.00000
     53       5.8216      2.00000
     54       6.1321      2.00001
     55       6.1653      2.00006
     56       6.4080      1.99994
     57       6.8486     -0.00001
     58       6.9960     -0.00000
     59       7.1815     -0.00000
     60       7.3310     -0.00000
     61       7.4008     -0.00000
     62       7.5573     -0.00000
     63       7.6508     -0.00000
     64       7.7183     -0.00000
     65       7.8241     -0.00000
     66       7.9571     -0.00000
     67       8.1461     -0.00000
     68       8.2307     -0.00000
     69       8.2815     -0.00000
     70       8.3347     -0.00000
     71       8.5251     -0.00000
     72       8.6175     -0.00000
     73       8.9620     -0.00000
     74       9.1014     -0.00000
     75       9.1522     -0.00000
     76       9.2717     -0.00000
     77       9.3251      0.00000
     78       9.4037      0.00000
     79       9.5111      0.00000
     80       9.6395      0.00000
     81       9.7403      0.00000
     82       9.8042      0.00000
     83       9.8581      0.00000
     84      10.0855      0.00000
     85      10.1697      0.00000
     86      10.2162      0.00000
     87      10.2586      0.00000
     88      10.4605      0.00000
     89      10.7408      0.00000
     90      10.7901      0.00000
     91      10.9057      0.00000
     92      11.0395      0.00000
     93      11.0665      0.00000
     94      11.1887      0.00000
     95      11.3580      0.00000
     96      11.4534      0.00000
     97      11.5532      0.00000
     98      11.6425      0.00000
     99      11.7541      0.00000
    100      11.9922      0.00000
    101      12.1132      0.00000
    102      12.4413      0.00000
    103      12.5151      0.00000
    104      13.0362      0.00000
    105      13.2260      0.00000
    106      14.6826      0.00000
    107      15.1662      0.00000
    108      15.7424      0.00000
    109      16.0965      0.00000
    110      16.3176      0.00000
    111      16.8042      0.00000
    112      16.9877      0.00000
    113      17.3377      0.00000
    114      17.4832      0.00000
    115      17.6176      0.00000
    116      17.9028      0.00000
    117      18.1585      0.00000
    118      18.4325      0.00000
    119      18.8545      0.00000
    120      19.0444      0.00000
    121      19.3587      0.00000
    122      19.4690      0.00000
    123      19.5810      0.00000
    124      19.7395      0.00000
    125      20.2860      0.00000
    126      20.3712      0.00000
    127      20.3894      0.00000
    128      20.4388      0.00000
    129      20.4882      0.00000
    130      20.6220      0.00000
    131      20.6401      0.00000
    132      20.8256      0.00000
    133      21.1421      0.00000
    134      21.3747      0.00000
    135      21.6420      0.00000
    136      21.9242      0.00000
    137      22.1723      0.00000
    138      22.3096      0.00000
    139      22.4034      0.00000
    140      22.6765      0.00000
    141      22.7890      0.00000
    142      22.9837      0.00000
    143      23.0664      0.00000
    144      23.1045      0.00000
    145      23.1470      0.00000
    146      23.5886      0.00000
    147      23.7673      0.00000
    148      23.9128      0.00000
    149      24.1347      0.00000
    150      24.5225      0.00000
    151      24.6443      0.00000
    152      24.8466      0.00000
    153      24.9869      0.00000
    154      25.1694      0.00000
    155      25.3252      0.00000
    156      25.5869      0.00000
    157      25.7834      0.00000
    158      25.9565      0.00000
    159      26.1215      0.00000
    160      26.1958      0.00000
    161      26.3234      0.00000
    162      26.7265      0.00000
    163      26.9904      0.00000
    164      27.1721      0.00000
    165      27.3327      0.00000
    166      27.5690      0.00000
    167      27.8322      0.00000
    168      28.0484      0.00000
    169      28.1441      0.00000
    170      28.4602      0.00000
    171      28.5681      0.00000
    172      28.7211      0.00000
    173      28.8275      0.00000
    174      29.0218      0.00000
    175      29.4192      0.00000
    176      29.4808      0.00000
    177      29.6665      0.00000
    178      29.9586      0.00000
    179      30.1554      0.00000
    180      30.2107      0.00000
    181      30.3735      0.00000
    182      30.6440      0.00000
    183      30.9824      0.00000
    184      31.2179      0.00000
    185      31.3853      0.00000
    186      31.5063      0.00000
    187      31.5637      0.00000
    188      31.6560      0.00000
    189      32.0336      0.00000
    190      32.1662      0.00000
    191      32.2781      0.00000
    192      32.7021      0.00000
    193      32.8298      0.00000
    194      32.8715      0.00000
    195      33.0625      0.00000
    196      33.1406      0.00000
    197      33.2906      0.00000
    198      33.3407      0.00000
    199      33.4468      0.00000
    200      33.5990      0.00000
    201      33.8234      0.00000
    202      33.8737      0.00000
    203      34.0569      0.00000
    204      34.1520      0.00000
    205      34.2629      0.00000
    206      34.3719      0.00000
    207      34.4472      0.00000
    208      34.5755      0.00000
    209      34.6046      0.00000
    210      34.7730      0.00000
    211      34.9306      0.00000
    212      35.1341      0.00000
    213      35.3656      0.00000
    214      35.4934      0.00000
    215      35.6331      0.00000
    216      35.7416      0.00000
    217      35.8532      0.00000
    218      35.9841      0.00000
    219      36.2428      0.00000
    220      36.5037      0.00000
    221      36.6722      0.00000
    222      36.8199      0.00000
    223      36.8646      0.00000
    224      37.0550      0.00000
    225      37.0947      0.00000
    226      37.3758      0.00000
    227      37.5402      0.00000
    228      37.6699      0.00000
    229      37.7736      0.00000
    230      37.9040      0.00000
    231      37.9163      0.00000
    232      38.1780      0.00000
    233      38.3757      0.00000
    234      38.4891      0.00000
    235      38.6299      0.00000
    236      38.7548      0.00000
    237      38.8881      0.00000
    238      38.9389      0.00000
    239      39.0465      0.00000
    240      39.2418      0.00000
    241      39.2750      0.00000
    242      39.5624      0.00000
    243      39.6121      0.00000
    244      39.7197      0.00000
    245      39.9937      0.00000
    246      40.0926      0.00000
    247      40.3047      0.00000
    248      40.3462      0.00000
    249      40.4727      0.00000
    250      40.7203      0.00000
    251      40.8136      0.00000
    252      40.9388      0.00000
    253      41.0682      0.00000
    254      41.1170      0.00000
    255      41.1388      0.00000
    256      41.2586      0.00000
    257      41.3062      0.00000
    258      41.4351      0.00000
    259      41.4485      0.00000
    260      41.4845      0.00000
    261      41.6481      0.00000
    262      41.6965      0.00000
    263      41.7138      0.00000
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    269      41.9235      0.00000
    270      41.9497      0.00000
    271      41.9842      0.00000
    272      42.0384      0.00000
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    274      42.0956      0.00000
    275      42.1103      0.00000
    276      42.1279      0.00000
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    278      42.2415      0.00000
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    280      42.2893      0.00000
    281      42.3195      0.00000
    282      42.3528      0.00000
    283      42.3693      0.00000
    284      42.4100      0.00000
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    286      42.4621      0.00000
    287      42.5031      0.00000
    288      42.5308      0.00000
    289      42.5822      0.00000
    290      42.7364      0.00000
    291      42.8143      0.00000
    292      42.9843      0.00000
    293      43.1087      0.00000
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    295      43.3763      0.00000
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    300      44.1396      0.00000
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    307      45.4004      0.00000
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    309      45.7127      0.00000
    310      45.8173      0.00000
    311      45.9416      0.00000
    312      46.1824      0.00000
    313      46.4206      0.00000
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    319      47.0608      0.00000
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    338      48.5786      0.00000
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    340      48.7560      0.00000
    341      49.0011      0.00000
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    426      60.9010      0.00000
    427      60.9508      0.00000
    428      61.1856      0.00000
    429      61.3502      0.00000
    430      61.4854      0.00000
    431      61.5403      0.00000
    432      61.6108      0.00000
    433      61.8041      0.00000
    434      61.8925      0.00000
    435      62.0124      0.00000
    436      62.1290      0.00000
    437      62.2459      0.00000
    438      62.4138      0.00000
    439      62.5206      0.00000
    440      62.6846      0.00000
    441      62.7944      0.00000
    442      62.8563      0.00000
    443      62.9596      0.00000
    444      63.1095      0.00000
    445      63.2063      0.00000
    446      63.3332      0.00000
    447      63.4962      0.00000
    448      63.8232      0.00000
    449      63.8451      0.00000
    450      63.9589      0.00000
    451      64.1144      0.00000
    452      64.2075      0.00000
    453      64.3167      0.00000
    454      64.4808      0.00000
    455      64.5092      0.00000
    456      64.7175      0.00000
    457      64.8259      0.00000
    458      64.8964      0.00000
    459      64.9512      0.00000
    460      65.1884      0.00000
    461      65.2553      0.00000
    462      65.4440      0.00000
    463      65.5579      0.00000
    464      65.6690      0.00000
    465      65.7532      0.00000
    466      66.0322      0.00000
    467      66.1360      0.00000
    468      66.3800      0.00000
    469      66.4623      0.00000
    470      66.5517      0.00000
    471      66.8295      0.00000
    472      67.0446      0.00000
    473      67.1933      0.00000
    474      67.3178      0.00000
    475      67.4514      0.00000
    476      67.6964      0.00000
    477      67.8504      0.00000
    478      68.1052      0.00000
    479      68.2533      0.00000
    480      68.3547      0.00000
    481      68.5835      0.00000
    482      68.8905      0.00000
    483      68.9594      0.00000
    484      69.3645      0.00000
    485      69.4418      0.00000
    486      69.6355      0.00000
    487      69.9066      0.00000
    488      70.0846      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.187   0.005  -0.004  -0.010   0.002  -7.413   0.005  -0.004
  0.005  -7.208   0.008  -0.001  -0.001   0.005  -7.434   0.008
 -0.004   0.008  -7.233   0.004   0.005  -0.004   0.008  -7.459
 -0.010  -0.001   0.004  -7.208   0.007  -0.010  -0.001   0.004
  0.002  -0.001   0.005   0.007  -7.214   0.002  -0.001   0.005
 -7.413   0.005  -0.004  -0.010   0.002  -7.629   0.005  -0.004
  0.005  -7.434   0.008  -0.001  -0.001   0.005  -7.650   0.008
 -0.004   0.008  -7.459   0.004   0.005  -0.004   0.008  -7.675
 -0.010  -0.001   0.004  -7.434   0.007  -0.010  -0.001   0.004
  0.002  -0.001   0.005   0.007  -7.441   0.002  -0.001   0.005
 -0.001   0.004   0.010  -0.004   0.001  -0.001   0.004   0.010
 -0.002   0.010   0.020  -0.008   0.003  -0.002   0.009   0.020
  0.020   0.014   0.018  -0.012   0.028   0.021   0.014   0.018
 -0.012  -0.030  -0.002   0.021   0.001  -0.013  -0.030  -0.002
 -0.033  -0.012  -0.002   0.017   0.005  -0.034  -0.013  -0.002
  0.028   0.020   0.025  -0.015   0.039   0.028   0.020   0.025
 -0.015  -0.040   0.001   0.028   0.001  -0.015  -0.041   0.001
 -0.044  -0.015  -0.005   0.023   0.008  -0.045  -0.015  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.313   0.292   0.154  -0.466  -0.161  -3.059  -0.225  -0.221   0.368   0.186  -0.094  -0.013  -0.048   0.013   0.038   0.009
  0.292   2.424  -0.290  -0.348   0.341  -0.227  -3.227   0.420   0.293  -0.428  -0.069  -0.017  -0.099   0.052  -0.009   0.013
  0.154  -0.290   2.378  -0.094   0.045  -0.205   0.405  -3.432   0.067  -0.082  -0.058  -0.005  -0.046  -0.086   0.027   0.003
 -0.466  -0.348  -0.094   2.046  -0.049   0.360   0.294   0.072  -2.778   0.038   0.160   0.010  -0.026  -0.093  -0.129  -0.001
 -0.161   0.341   0.045  -0.049   2.442   0.185  -0.416  -0.082   0.031  -3.510   0.046  -0.003  -0.057   0.002  -0.072   0.001
 -3.059  -0.227  -0.205   0.360   0.185   4.966   0.147   0.271  -0.420  -0.190  -0.008   0.006   0.015  -0.007  -0.090   0.003
 -0.225  -3.227   0.405   0.294  -0.416   0.147   5.102  -0.456  -0.289   0.508  -0.170   0.014   0.089  -0.104  -0.015  -0.006
 -0.221   0.420  -3.432   0.072  -0.082   0.271  -0.456   5.185  -0.026   0.145  -0.052   0.011   0.041   0.101  -0.015   0.002
  0.368   0.293   0.067  -2.778   0.031  -0.420  -0.289  -0.026   4.554  -0.016  -0.189  -0.011  -0.030   0.146   0.210  -0.001
  0.186  -0.428  -0.082   0.038  -3.510  -0.190   0.508   0.145  -0.016   5.294  -0.105   0.004   0.001   0.031   0.110   0.009
 -0.094  -0.069  -0.058   0.160   0.046  -0.008  -0.170  -0.052  -0.189  -0.105   1.985  -0.092  -0.054   0.057   0.040  -0.001
 -0.013  -0.017  -0.005   0.010  -0.003   0.006   0.014   0.011  -0.011   0.004  -0.092   0.006   0.004  -0.003  -0.001  -0.000
 -0.048  -0.099  -0.046  -0.026  -0.057   0.015   0.089   0.041  -0.030   0.001  -0.054   0.004   0.266   0.003  -0.006  -0.030
  0.013   0.052  -0.086  -0.093   0.002  -0.007  -0.104   0.101   0.146   0.031   0.057  -0.003   0.003   0.250   0.014  -0.001
  0.038  -0.009   0.027  -0.129  -0.072  -0.090  -0.015  -0.015   0.210   0.110   0.040  -0.001  -0.006   0.014   0.246  -0.000
  0.009   0.013   0.003  -0.001   0.001   0.003  -0.006   0.002  -0.001   0.009  -0.001  -0.000  -0.030  -0.001  -0.000   0.004
 -0.005  -0.005   0.012   0.014  -0.001  -0.004   0.001  -0.016  -0.011  -0.002  -0.001   0.000  -0.001  -0.028  -0.001  -0.000
 -0.003  -0.002  -0.005   0.018   0.008  -0.004  -0.003   0.003  -0.018  -0.013   0.001   0.000   0.000  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.625E+02 -.146E+02 0.144E+02   -.631E+02 0.163E+02 -.144E+02   -.483E+00 0.123E+01 0.449E+00   0.410E-03 -.560E-04 0.777E-03
   0.236E+02 0.462E+02 -.998E+01   -.234E+02 -.494E+02 0.726E+01   -.498E+00 0.125E+01 0.148E+01   0.370E-02 -.444E-03 0.354E-02
   -.551E+02 0.201E+02 0.390E+01   0.546E+02 -.218E+02 -.459E+01   0.203E+01 -.320E+00 0.172E+01   -.137E-02 -.670E-02 -.202E-02
   -.755E+02 -.316E+02 0.816E+01   0.767E+02 0.335E+02 -.849E+01   -.150E+01 0.272E-01 -.303E+01   -.402E-02 -.716E-02 -.437E-02
   -.244E+02 -.201E+02 -.152E+01   0.280E+02 0.206E+02 0.434E+01   -.175E+01 -.335E+00 -.164E+01   0.878E-02 0.531E-02 0.923E-02
   0.116E+02 -.451E+02 -.145E+02   -.118E+02 0.463E+02 0.170E+02   0.196E+00 -.505E+00 -.651E+00   -.483E-02 -.690E-02 -.539E-02
   0.625E+01 0.437E+02 0.893E+01   -.263E+01 -.434E+02 -.712E+01   -.214E+01 -.122E+01 -.171E+01   0.801E-02 0.511E-02 -.125E-01
   0.299E+01 0.224E+02 -.134E+02   -.409E+01 -.226E+02 0.135E+02   0.114E+01 0.216E+00 -.730E+00   -.158E-01 0.209E-02 0.791E-02
   0.148E+02 -.280E+00 -.117E+02   -.143E+02 0.275E+00 0.110E+02   -.865E+00 -.166E+01 0.113E+01   -.103E-02 -.894E-03 -.126E-02
   0.569E+02 0.976E+01 0.154E+02   -.558E+02 -.105E+02 -.163E+02   -.456E+00 -.795E+00 0.101E+01   0.358E-02 0.330E-02 -.162E-02
   -.478E+02 -.148E+02 0.314E+01   0.483E+02 0.146E+02 -.240E+01   0.401E-01 0.806E+00 -.479E+00   -.192E-02 0.259E-02 0.502E-02
   0.696E+02 0.183E+01 0.277E+02   -.704E+02 -.171E+01 -.280E+02   -.786E+00 0.103E+00 -.191E+01   0.295E-02 -.238E-02 0.151E-02
   -.419E+02 -.110E+02 -.390E+01   0.426E+02 0.110E+02 0.409E+01   -.122E+01 0.763E+00 0.844E+00   0.795E-03 -.286E-02 0.122E-02
   -.293E+02 0.254E+02 -.820E+01   0.274E+02 -.251E+02 0.751E+01   0.918E+00 0.271E+00 -.953E-02   -.366E-02 0.701E-02 -.468E-02
   -.192E+02 -.173E+02 -.118E+02   0.196E+02 0.177E+02 0.122E+02   -.143E+01 0.450E+00 0.116E+00   0.233E-02 0.584E-02 0.214E-02
   0.510E+02 -.143E+02 -.321E+01   -.516E+02 0.141E+02 0.450E+01   0.720E+00 -.230E+00 0.462E-01   0.722E-03 -.323E-02 0.339E-03
 -----------------------------------------------------------------------------------------------
   0.609E+01 -.602E-01 0.337E+01   0.107E-12 -.338E-13 -.240E-13   -.609E+01 0.536E-01 -.337E+01   -.140E-02 0.633E-03 -.140E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.56406      1.58953      5.46111        -1.044408      2.922746      0.462181
      6.00948      4.37395      6.23157        -0.250186     -1.973511     -1.234675
      1.69688      4.63341      1.63533         1.593794     -2.043679      1.034039
      2.72309      0.15088      2.63887        -0.313442      1.918437     -3.361429
      0.39450      0.05093      0.28811         1.905798      0.151837      1.192779
      0.25614      6.42797      3.35473         0.010337      0.628170      1.778539
      6.41780      3.28536      3.67964         1.486480     -0.969680      0.085976
      3.62121      3.18588      6.44542         0.021217      0.040087     -0.673452
      3.72541      0.08184      0.26121        -0.457652     -1.663196      0.381019
      5.06728      1.75515      2.17494         0.615951     -1.535609      0.114057
      2.16521      1.21520      4.90862         0.554080      0.639910      0.265072
      5.09494      4.78479      2.12007        -1.633246      0.221482     -2.245133
      1.94249      4.55525      4.95706        -0.518876      0.744499      1.026461
      3.04736      3.03337      3.12363        -1.051144      0.532658     -0.708665
      1.18116      2.29673      0.97126        -1.020893      0.854239      0.547972
      4.34081      5.58808      4.40040         0.101298     -0.474421      1.336460
 -----------------------------------------------------------------------------------
    total drift:                               -0.000892     -0.006029      0.001200


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.81129948 eV

  energy  without entropy=     -175.81732063  energy(sigma->0) =     -175.81330653
 
 d Force = 0.3683022E-01[ 0.278E-01, 0.458E-01]  d Energy = 0.3692622E-01-0.960E-04
 d Force = 0.1275043E+01[ 0.114E+01, 0.141E+01]  d Ewald  = 0.1274994E+01 0.482E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9922

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.811299  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.484605 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.986
     LOOP+:  cpu time    3.41: real time    3.43


----------------------------------------- Iteration   32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: real time    1.29
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.33

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4317257E-01  (-0.1116995E-03)
 number of electron     111.9999961 magnetization 
 augmentation part       25.2439542 magnetization 

 Broyden mixing:
  rms(total) = 0.29629E-02    rms(broyden)= 0.29521E-02
  rms(prec ) = 0.34271E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6583.87847098
  -Hartree energ DENC   =      -898.37536382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.87173620
  PAW double counting   =     15361.15287593   -14508.55623528
  entropy T*S    EENTRO =         0.00603096
  eigenvalues    EBANDS =      -255.66271066
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.85447959 eV

  energy without entropy =     -175.86051055  energy(sigma->0) =     -175.85648991


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3501702E-03  (-0.4226175E-03)
 number of electron     111.9999961 magnetization 
 augmentation part       25.2440833 magnetization 

 Broyden mixing:
  rms(total) = 0.20406E-02    rms(broyden)= 0.20371E-02
  rms(prec ) = 0.29981E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8718
  0.8718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6583.87847098
  -Hartree energ DENC   =      -898.37798815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.87158215
  PAW double counting   =     15360.69877754   -14508.10220381
  entropy T*S    EENTRO =         0.00603084
  eigenvalues    EBANDS =      -255.66052352
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.85482976 eV

  energy without entropy =     -175.86086060  energy(sigma->0) =     -175.85684004


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.63

 eigenvalue-minimisations  :   826
 total energy-change (2. order) : 0.7471481E-06  (-0.9622381E-05)
 number of electron     111.9999961 magnetization 
 augmentation part       25.2440833 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6583.87847098
  -Hartree energ DENC   =      -898.37595647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.87173834
  PAW double counting   =     15360.52130485   -14507.92503554
  entropy T*S    EENTRO =         0.00603091
  eigenvalues    EBANDS =      -255.66209391
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.85482901 eV

  energy without entropy =     -175.86085993  energy(sigma->0) =     -175.85683932


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.4003       2 -36.3801       3 -36.9193       4 -36.4852       5 -33.6888
       6 -33.7760       7 -33.6364       8 -34.0847       9 -34.6067      10 -34.7512
      11 -34.6306      12 -34.4641      13 -39.2819      14 -38.8522      15 -38.7310
      16 -38.6162
 
 
 
 E-fermi :   6.4986     XC(G=0): -12.6548     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4600      2.00000
      2     -24.4002      2.00000
      3     -24.3807      2.00000
      4     -24.3330      2.00000
      5     -24.2797      2.00000
      6     -24.2644      2.00000
      7     -24.1825      2.00000
      8     -24.1343      2.00000
      9     -24.1039      2.00000
     10     -23.9895      2.00000
     11     -23.9621      2.00000
     12     -23.9308      2.00000
     13      -1.3759      2.00000
     14       1.2123      2.00000
     15       1.3990      2.00000
     16       1.5286      2.00000
     17       1.7335      2.00000
     18       1.7816      2.00000
     19       1.8660      2.00000
     20       2.0603      2.00000
     21       2.2400      2.00000
     22       2.3626      2.00000
     23       2.4816      2.00000
     24       2.6011      2.00000
     25       2.7206      2.00000
     26       2.9064      2.00000
     27       2.9697      2.00000
     28       3.0979      2.00000
     29       3.2061      2.00000
     30       3.3193      2.00000
     31       3.4650      2.00000
     32       3.5970      2.00000
     33       3.6342      2.00000
     34       3.6625      2.00000
     35       3.7875      2.00000
     36       3.9273      2.00000
     37       3.9784      2.00000
     38       4.0713      2.00000
     39       4.2064      2.00000
     40       4.2929      2.00000
     41       4.4567      2.00000
     42       4.6110      2.00000
     43       4.6987      2.00000
     44       4.7281      2.00000
     45       4.8585      2.00000
     46       5.0242      2.00000
     47       5.2211      2.00000
     48       5.4130      2.00000
     49       5.4889      2.00000
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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
 
 pseudopotential strength for first ion, spin component:           1
 -7.186   0.005  -0.005  -0.010   0.002  -7.412   0.005  -0.005
  0.005  -7.207   0.008  -0.000  -0.001   0.005  -7.433   0.008
 -0.005   0.008  -7.232   0.005   0.005  -0.005   0.008  -7.458
 -0.010  -0.000   0.005  -7.207   0.006  -0.010  -0.000   0.004
  0.002  -0.001   0.005   0.006  -7.213   0.002  -0.001   0.005
 -7.412   0.005  -0.005  -0.010   0.002  -7.628   0.005  -0.005
  0.005  -7.433   0.008  -0.000  -0.001   0.005  -7.649   0.008
 -0.005   0.008  -7.458   0.004   0.005  -0.005   0.008  -7.674
 -0.010  -0.000   0.004  -7.433   0.006  -0.010  -0.000   0.004
  0.002  -0.001   0.005   0.006  -7.439   0.002  -0.001   0.005
 -0.001   0.004   0.010  -0.004   0.001  -0.002   0.004   0.010
 -0.002   0.009   0.020  -0.008   0.003  -0.003   0.009   0.020
  0.022   0.012   0.018  -0.012   0.027   0.022   0.013   0.018
 -0.012  -0.028  -0.003   0.023   0.002  -0.013  -0.029  -0.003
 -0.032  -0.012  -0.003   0.015   0.006  -0.032  -0.013  -0.003
  0.030   0.019   0.024  -0.015   0.038   0.031   0.019   0.024
 -0.015  -0.038  -0.000   0.030   0.001  -0.015  -0.039  -0.000
 -0.043  -0.015  -0.006   0.021   0.010  -0.043  -0.015  -0.006
 total augmentation occupancy for first ion, spin component:           1
  2.322   0.290   0.148  -0.480  -0.158  -3.067  -0.223  -0.219   0.385   0.184  -0.097  -0.013  -0.050   0.012   0.036   0.009
  0.290   2.458  -0.298  -0.338   0.361  -0.224  -3.266   0.426   0.278  -0.450  -0.065  -0.017  -0.100   0.050  -0.009   0.014
  0.148  -0.298   2.390  -0.094   0.051  -0.202   0.411  -3.447   0.064  -0.090  -0.063  -0.005  -0.043  -0.087   0.029   0.002
 -0.480  -0.338  -0.094   2.050  -0.048   0.377   0.280   0.070  -2.789   0.035   0.162   0.010  -0.028  -0.096  -0.130  -0.001
 -0.158   0.361   0.051  -0.048   2.436   0.184  -0.437  -0.089   0.028  -3.503   0.045  -0.004  -0.055   0.003  -0.075   0.001
 -3.067  -0.224  -0.202   0.377   0.184   4.969   0.147   0.267  -0.438  -0.188  -0.002   0.005   0.019  -0.004  -0.087   0.003
 -0.223  -3.266   0.411   0.280  -0.437   0.147   5.147  -0.464  -0.271   0.533  -0.177   0.014   0.091  -0.101  -0.014  -0.007
 -0.219   0.426  -3.447   0.070  -0.089   0.267  -0.464   5.205  -0.020   0.154  -0.046   0.010   0.037   0.101  -0.017   0.002
  0.385   0.278   0.064  -2.789   0.028  -0.438  -0.271  -0.020   4.570  -0.015  -0.185  -0.011  -0.029   0.152   0.211  -0.001
  0.184  -0.450  -0.090   0.035  -3.503  -0.188   0.533   0.154  -0.015   5.289  -0.106   0.004  -0.003   0.030   0.116   0.009
 -0.097  -0.065  -0.063   0.162   0.045  -0.002  -0.177  -0.046  -0.185  -0.106   1.987  -0.092  -0.053   0.059   0.041  -0.001
 -0.013  -0.017  -0.005   0.010  -0.004   0.005   0.014   0.010  -0.011   0.004  -0.092   0.006   0.004  -0.003  -0.001  -0.000
 -0.050  -0.100  -0.043  -0.028  -0.055   0.019   0.091   0.037  -0.029  -0.003  -0.053   0.004   0.267   0.003  -0.006  -0.030
  0.012   0.050  -0.087  -0.096   0.003  -0.004  -0.101   0.101   0.152   0.030   0.059  -0.003   0.003   0.251   0.014  -0.001
  0.036  -0.009   0.029  -0.130  -0.075  -0.087  -0.014  -0.017   0.211   0.116   0.041  -0.001  -0.006   0.014   0.246  -0.000
  0.009   0.014   0.002  -0.001   0.001   0.003  -0.007   0.002  -0.001   0.009  -0.001  -0.000  -0.030  -0.001  -0.000   0.004
 -0.005  -0.005   0.012   0.014  -0.001  -0.004   0.001  -0.017  -0.011  -0.002  -0.002   0.000  -0.001  -0.028  -0.001  -0.000
 -0.003  -0.002  -0.005   0.018   0.008  -0.004  -0.003   0.004  -0.019  -0.013   0.001   0.000   0.000  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.629E+02 -.139E+02 0.139E+02   -.635E+02 0.156E+02 -.138E+02   -.525E+00 0.114E+01 0.339E+00   0.243E-03 -.356E-02 -.398E-02
   0.233E+02 0.449E+02 -.886E+01   -.230E+02 -.481E+02 0.614E+01   -.506E+00 0.135E+01 0.157E+01   -.238E-02 0.111E-04 -.186E-02
   -.549E+02 0.174E+02 0.361E+01   0.545E+02 -.189E+02 -.429E+01   0.192E+01 -.355E+00 0.166E+01   0.122E-02 0.526E-02 0.425E-02
   -.748E+02 -.296E+02 0.861E+01   0.760E+02 0.313E+02 -.912E+01   -.146E+01 0.733E-01 -.300E+01   0.114E-02 0.484E-02 0.319E-02
   -.264E+02 -.184E+02 0.201E+01   0.302E+02 0.189E+02 0.859E+00   -.180E+01 -.394E+00 -.173E+01   -.775E-02 0.138E-01 -.653E-02
   0.111E+02 -.407E+02 -.184E+02   -.113E+02 0.417E+02 0.210E+02   0.143E+00 -.537E+00 -.637E+00   -.156E-02 0.126E-01 0.561E-02
   0.687E+01 0.391E+02 0.815E+01   -.324E+01 -.387E+02 -.652E+01   -.215E+01 -.120E+01 -.165E+01   -.439E-02 -.124E-01 0.547E-02
   0.335E+01 0.225E+02 -.118E+02   -.448E+01 -.227E+02 0.118E+02   0.118E+01 0.280E+00 -.682E+00   0.853E-02 -.115E-01 -.330E-02
   0.158E+02 0.290E+00 -.109E+02   -.154E+02 -.297E+00 0.102E+02   -.925E+00 -.175E+01 0.109E+01   0.178E-02 0.423E-02 0.640E-03
   0.580E+02 0.846E+01 0.152E+02   -.570E+02 -.912E+01 -.162E+02   -.496E+00 -.726E+00 0.106E+01   -.678E-03 -.413E-02 0.253E-02
   -.471E+02 -.136E+02 0.145E+01   0.476E+02 0.134E+02 -.639E+00   0.124E-01 0.866E+00 -.402E+00   -.321E-03 -.253E-02 -.443E-02
   0.692E+02 0.173E+01 0.266E+02   -.701E+02 -.160E+01 -.270E+02   -.762E+00 0.135E+00 -.186E+01   -.101E-02 0.331E-02 0.195E-02
   -.414E+02 -.124E+02 -.375E+01   0.421E+02 0.123E+02 0.396E+01   -.123E+01 0.766E+00 0.811E+00   -.667E-03 0.233E-02 -.372E-02
   -.301E+02 0.244E+02 -.911E+01   0.282E+02 -.242E+02 0.843E+01   0.910E+00 0.287E+00 0.314E-01   0.208E-02 -.737E-02 0.199E-02
   -.201E+02 -.165E+02 -.983E+01   0.205E+02 0.168E+02 0.102E+02   -.122E+01 0.430E+00 0.976E-01   -.262E-02 -.848E-02 0.130E-03
   0.505E+02 -.140E+02 -.366E+01   -.511E+02 0.138E+02 0.491E+01   0.678E+00 -.201E+00 -.321E-02   0.121E-02 0.779E-02 -.309E-02
 -----------------------------------------------------------------------------------------------
   0.624E+01 -.171E+00 0.331E+01   -.284E-13 -.515E-13 0.000E+00   -.623E+01 0.163E+00 -.330E+01   -.518E-02 0.425E-02 -.113E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.57781      1.59350      5.46261        -1.115671      2.795643      0.445609
      6.01197      4.37117      6.22932        -0.230341     -1.891876     -1.145917
      1.70514      4.62634      1.63941         1.506630     -1.836145      0.990965
      2.72471      0.16380      2.64793        -0.283082      1.716493     -3.505366
      0.39278      0.04774      0.29359         2.000815      0.181570      1.135952
      0.25299      6.43537      3.34203         0.025046      0.491672      1.953685
      6.41552      3.27663      3.67778         1.475847     -0.828211     -0.013825
      3.62122      3.18988      6.44881         0.061359      0.029108     -0.695176
      3.72807      0.08872      0.26218        -0.507436     -1.752208      0.384485
      5.06446      1.74355      2.17135         0.578949     -1.396341      0.119984
      2.16982      1.21929      4.90610         0.470186      0.695099      0.407851
      5.09276      4.77882      2.11775        -1.628447      0.272470     -2.175516
      1.94027      4.55368      4.95406        -0.529645      0.694614      1.015272
      3.04577      3.03187      3.12322        -0.995605      0.530166     -0.643554
      1.17182      2.30310      0.97639        -0.910454      0.721930      0.475268
      4.34167      5.58788      4.40241         0.082407     -0.428549      1.250780
 -----------------------------------------------------------------------------------
    total drift:                                0.000559     -0.004564      0.000497


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.85482901 eV

  energy  without entropy=     -175.86085993  energy(sigma->0) =     -175.85683932
 
 d Force = 0.4342807E-01[ 0.340E-01, 0.528E-01]  d Energy = 0.4352953E-01-0.101E-03
 d Force = 0.1243326E+01[ 0.110E+01, 0.138E+01]  d Ewald  = 0.1243328E+01-0.187E-05


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9908

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.854829  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.528135 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.980
     LOOP+:  cpu time    3.37: real time    3.38


----------------------------------------- Iteration   33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.32: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.36

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4773286E-01  (-0.1088651E-03)
 number of electron     111.9999976 magnetization 
 augmentation part       25.2424537 magnetization 

 Broyden mixing:
  rms(total) = 0.33371E-02    rms(broyden)= 0.33187E-02
  rms(prec ) = 0.41128E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6585.07082793
  -Hartree energ DENC   =      -897.11643659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.88541653
  PAW double counting   =     15351.11339942   -14498.52470514
  entropy T*S    EENTRO =         0.00787102
  eigenvalues    EBANDS =      -255.75757734
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.90256262 eV

  energy without entropy =     -175.91043364  energy(sigma->0) =     -175.90518629


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2372242E-03  (-0.3101848E-03)
 number of electron     111.9999976 magnetization 
 augmentation part       25.2422206 magnetization 

 Broyden mixing:
  rms(total) = 0.22912E-02    rms(broyden)= 0.22869E-02
  rms(prec ) = 0.33861E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1742
  1.1742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6585.07082793
  -Hartree energ DENC   =      -897.11961229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.88510078
  PAW double counting   =     15351.50113702   -14498.91305987
  entropy T*S    EENTRO =         0.00790648
  eigenvalues    EBANDS =      -255.75437293
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.90279985 eV

  energy without entropy =     -175.91070632  energy(sigma->0) =     -175.90543534


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.63

 eigenvalue-minimisations  :   802
 total energy-change (2. order) :-0.6547816E-07  (-0.8179403E-05)
 number of electron     111.9999976 magnetization 
 augmentation part       25.2422206 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6585.07082793
  -Hartree energ DENC   =      -897.11865770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.88510353
  PAW double counting   =     15351.64192715   -14499.05415011
  entropy T*S    EENTRO =         0.00790185
  eigenvalues    EBANDS =      -255.75502009
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.90279991 eV

  energy without entropy =     -175.91070176  energy(sigma->0) =     -175.90543386


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3985       2 -36.3747       3 -36.9234       4 -36.4827       5 -33.6946
       6 -33.7812       7 -33.6408       8 -34.0902       9 -34.6120      10 -34.7198
      11 -34.6311      12 -34.4729      13 -39.2832      14 -38.8504      15 -38.7272
      16 -38.6249
 
 
 
 E-fermi :   6.7548     XC(G=0): -12.6550     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4644      2.00000
      2     -24.4038      2.00000
      3     -24.3863      2.00000
      4     -24.3374      2.00000
      5     -24.2818      2.00000
      6     -24.2675      2.00000
      7     -24.1869      2.00000
      8     -24.1378      2.00000
      9     -24.1071      2.00000
     10     -23.9934      2.00000
     11     -23.9655      2.00000
     12     -23.9333      2.00000
     13      -1.3761      2.00000
     14       1.2109      2.00000
     15       1.3995      2.00000
     16       1.5302      2.00000
     17       1.7341      2.00000
     18       1.7818      2.00000
     19       1.8681      2.00000
     20       2.0670      2.00000
     21       2.2389      2.00000
     22       2.3727      2.00000
     23       2.4841      2.00000
     24       2.5941      2.00000
     25       2.7201      2.00000
     26       2.9166      2.00000
     27       2.9791      2.00000
     28       3.0874      2.00000
     29       3.2078      2.00000
     30       3.3279      2.00000
     31       3.4514      2.00000
     32       3.5966      2.00000
     33       3.6313      2.00000
     34       3.6585      2.00000
     35       3.7731      2.00000
     36       3.9250      2.00000
     37       3.9841      2.00000
     38       4.0701      2.00000
     39       4.2129      2.00000
     40       4.2914      2.00000
     41       4.4604      2.00000
     42       4.6044      2.00000
     43       4.6971      2.00000
     44       4.7300      2.00000
     45       4.8583      2.00000
     46       5.0219      2.00000
     47       5.2161      2.00000
     48       5.4246      2.00000
     49       5.4909      2.00000
     50       5.5199      2.00000
     51       5.5820      2.00000
     52       5.6849      2.00000
     53       5.8267      2.00000
     54       6.1333      2.00000
     55       6.1850      2.00000
     56       6.4143      2.00003
     57       6.8392      0.01213
     58       6.9701     -0.01217
     59       7.2200     -0.00000
     60       7.3368     -0.00000
     61       7.3967     -0.00000
     62       7.5691     -0.00000
     63       7.6499     -0.00000
     64       7.7430     -0.00000
     65       7.8569     -0.00000
     66       7.9572     -0.00000
     67       8.1646     -0.00000
     68       8.2333     -0.00000
     69       8.2827     -0.00000
     70       8.3316     -0.00000
     71       8.5293     -0.00000
     72       8.6267     -0.00000
     73       8.9693     -0.00000
     74       9.0859     -0.00000
     75       9.1406     -0.00000
     76       9.2618     -0.00000
     77       9.3259     -0.00000
     78       9.3954     -0.00000
     79       9.4828     -0.00000
     80       9.6428      0.00000
     81       9.7421      0.00000
     82       9.8070      0.00000
     83       9.8509      0.00000
     84      10.0862      0.00000
     85      10.1766      0.00000
     86      10.1985      0.00000
     87      10.2773      0.00000
     88      10.4604      0.00000
     89      10.7220      0.00000
     90      10.7810      0.00000
     91      10.9074      0.00000
     92      11.0146      0.00000
     93      11.0453      0.00000
     94      11.1742      0.00000
     95      11.3563      0.00000
     96      11.4577      0.00000
     97      11.5829      0.00000
     98      11.6157      0.00000
     99      11.7250      0.00000
    100      11.9721      0.00000
    101      12.1280      0.00000
    102      12.4553      0.00000
    103      12.5246      0.00000
    104      13.0326      0.00000
    105      13.2484      0.00000
    106      14.6641      0.00000
    107      15.1345      0.00000
    108      15.7207      0.00000
    109      16.1079      0.00000
    110      16.3525      0.00000
    111      16.8018      0.00000
    112      16.9789      0.00000
    113      17.3546      0.00000
    114      17.4588      0.00000
    115      17.6397      0.00000
    116      17.9085      0.00000
    117      18.1543      0.00000
    118      18.4469      0.00000
    119      18.8889      0.00000
    120      19.0362      0.00000
    121      19.3509      0.00000
    122      19.4563      0.00000
    123      19.5856      0.00000
    124      19.7628      0.00000
    125      20.3318      0.00000
    126      20.3812      0.00000
    127      20.3930      0.00000
    128      20.4307      0.00000
    129      20.5023      0.00000
    130      20.6080      0.00000
    131      20.6294      0.00000
    132      20.8321      0.00000
    133      21.1492      0.00000
    134      21.4061      0.00000
    135      21.6569      0.00000
    136      21.9621      0.00000
    137      22.1228      0.00000
    138      22.3665      0.00000
    139      22.4070      0.00000
    140      22.6775      0.00000
    141      22.7934      0.00000
    142      22.9711      0.00000
    143      23.0563      0.00000
    144      23.0916      0.00000
    145      23.1370      0.00000
    146      23.5899      0.00000
    147      23.7710      0.00000
    148      23.8595      0.00000
    149      24.1255      0.00000
    150      24.5723      0.00000
    151      24.6517      0.00000
    152      24.8530      0.00000
    153      25.0226      0.00000
    154      25.1802      0.00000
    155      25.3237      0.00000
    156      25.5469      0.00000
    157      25.7501      0.00000
    158      25.9307      0.00000
    159      26.1145      0.00000
    160      26.1927      0.00000
    161      26.2967      0.00000
    162      26.6907      0.00000
    163      27.0011      0.00000
    164      27.1752      0.00000
    165      27.2730      0.00000
    166      27.5645      0.00000
    167      27.8483      0.00000
    168      28.0672      0.00000
    169      28.1798      0.00000
    170      28.4552      0.00000
    171      28.5713      0.00000
    172      28.7038      0.00000
    173      28.8340      0.00000
    174      29.0333      0.00000
    175      29.3627      0.00000
    176      29.5033      0.00000
    177      29.6390      0.00000
    178      29.9829      0.00000
    179      30.0939      0.00000
    180      30.2464      0.00000
    181      30.3800      0.00000
    182      30.6381      0.00000
    183      30.9806      0.00000
    184      31.2636      0.00000
    185      31.4070      0.00000
    186      31.5120      0.00000
    187      31.5922      0.00000
    188      31.6418      0.00000
    189      32.0352      0.00000
    190      32.1618      0.00000
    191      32.2946      0.00000
    192      32.6937      0.00000
    193      32.7855      0.00000
    194      32.8790      0.00000
    195      33.0437      0.00000
    196      33.1112      0.00000
    197      33.2809      0.00000
    198      33.3487      0.00000
    199      33.4247      0.00000
    200      33.5930      0.00000
    201      33.8251      0.00000
    202      33.8863      0.00000
    203      34.0426      0.00000
    204      34.1453      0.00000
    205      34.2720      0.00000
    206      34.4093      0.00000
    207      34.4468      0.00000
    208      34.5729      0.00000
    209      34.6143      0.00000
    210      34.7896      0.00000
    211      34.9322      0.00000
    212      35.1472      0.00000
    213      35.3701      0.00000
    214      35.5051      0.00000
    215      35.6611      0.00000
    216      35.6927      0.00000
    217      35.8707      0.00000
    218      35.9955      0.00000
    219      36.2280      0.00000
    220      36.4724      0.00000
    221      36.6799      0.00000
    222      36.8283      0.00000
    223      36.8768      0.00000
    224      37.0562      0.00000
    225      37.0588      0.00000
    226      37.3879      0.00000
    227      37.5135      0.00000
    228      37.7002      0.00000
    229      37.8091      0.00000
    230      37.8830      0.00000
    231      37.9360      0.00000
    232      38.1837      0.00000
    233      38.3840      0.00000
    234      38.4786      0.00000
    235      38.5875      0.00000
    236      38.7596      0.00000
    237      38.8788      0.00000
    238      38.9280      0.00000
    239      39.0946      0.00000
    240      39.2167      0.00000
    241      39.2904      0.00000
    242      39.5638      0.00000
    243      39.6047      0.00000
    244      39.7495      0.00000
    245      39.9909      0.00000
    246      40.1214      0.00000
    247      40.3063      0.00000
    248      40.3809      0.00000
    249      40.5274      0.00000
    250      40.7302      0.00000
    251      40.8259      0.00000
    252      40.9392      0.00000
    253      41.0660      0.00000
    254      41.0863      0.00000
    255      41.1128      0.00000
    256      41.2459      0.00000
    257      41.3011      0.00000
    258      41.4033      0.00000
    259      41.4533      0.00000
    260      41.4881      0.00000
    261      41.6410      0.00000
    262      41.6913      0.00000
    263      41.7100      0.00000
    264      41.7660      0.00000
    265      41.7746      0.00000
    266      41.8062      0.00000
    267      41.8302      0.00000
    268      41.8794      0.00000
    269      41.9250      0.00000
    270      41.9468      0.00000
    271      41.9836      0.00000
    272      42.0282      0.00000
    273      42.0665      0.00000
    274      42.0993      0.00000
    275      42.1086      0.00000
    276      42.1273      0.00000
    277      42.2094      0.00000
    278      42.2522      0.00000
    279      42.2588      0.00000
    280      42.2772      0.00000
    281      42.3196      0.00000
    282      42.3541      0.00000
    283      42.3761      0.00000
    284      42.4068      0.00000
    285      42.4304      0.00000
    286      42.4596      0.00000
    287      42.4966      0.00000
    288      42.5175      0.00000
    289      42.5933      0.00000
    290      42.6932      0.00000
    291      42.8137      0.00000
    292      42.9638      0.00000
    293      43.0884      0.00000
    294      43.2022      0.00000
    295      43.3855      0.00000
    296      43.5493      0.00000
    297      43.6348      0.00000
    298      43.7945      0.00000
    299      43.8249      0.00000
    300      44.1463      0.00000
    301      44.3898      0.00000
    302      44.4506      0.00000
    303      44.6064      0.00000
    304      44.7059      0.00000
    305      45.0189      0.00000
    306      45.1546      0.00000
    307      45.3400      0.00000
    308      45.5601      0.00000
    309      45.7318      0.00000
    310      45.8819      0.00000
    311      45.9600      0.00000
    312      46.1532      0.00000
    313      46.4281      0.00000
    314      46.5405      0.00000
    315      46.6019      0.00000
    316      46.7103      0.00000
    317      46.8539      0.00000
    318      46.9662      0.00000
    319      47.0668      0.00000
    320      47.1178      0.00000
    321      47.1242      0.00000
    322      47.2261      0.00000
    323      47.3092      0.00000
    324      47.3635      0.00000
    325      47.4449      0.00000
    326      47.5511      0.00000
    327      47.5956      0.00000
    328      47.6695      0.00000
    329      47.7321      0.00000
    330      47.7471      0.00000
    331      47.7956      0.00000
    332      47.8127      0.00000
    333      47.9264      0.00000
    334      48.0000      0.00000
    335      48.2274      0.00000
    336      48.3168      0.00000
    337      48.4541      0.00000
    338      48.5591      0.00000
    339      48.7527      0.00000
    340      48.7743      0.00000
    341      49.0264      0.00000
    342      49.1463      0.00000
    343      49.1978      0.00000
    344      49.3970      0.00000
    345      49.5154      0.00000
    346      49.8540      0.00000
    347      49.9823      0.00000
    348      50.1206      0.00000
    349      50.1886      0.00000
    350      50.3377      0.00000
    351      50.5589      0.00000
    352      50.6012      0.00000
    353      50.6815      0.00000
    354      50.8340      0.00000
    355      51.1175      0.00000
    356      51.2575      0.00000
    357      51.4526      0.00000
    358      51.5558      0.00000
    359      51.7954      0.00000
    360      51.9118      0.00000
    361      52.0543      0.00000
    362      52.2302      0.00000
    363      52.3041      0.00000
    364      52.4476      0.00000
    365      52.6439      0.00000
    366      52.8396      0.00000
    367      52.8752      0.00000
    368      52.9920      0.00000
    369      53.1530      0.00000
    370      53.3566      0.00000
    371      53.4609      0.00000
    372      53.6050      0.00000
    373      53.6644      0.00000
    374      53.8178      0.00000
    375      53.9123      0.00000
    376      54.0082      0.00000
    377      54.1485      0.00000
    378      54.2866      0.00000
    379      54.3308      0.00000
    380      54.4438      0.00000
    381      54.5770      0.00000
    382      54.6961      0.00000
    383      54.9572      0.00000
    384      55.1539      0.00000
    385      55.3149      0.00000
    386      55.4159      0.00000
    387      55.6054      0.00000
    388      55.6546      0.00000
    389      55.8413      0.00000
    390      56.0463      0.00000
    391      56.1212      0.00000
    392      56.3190      0.00000
    393      56.5594      0.00000
    394      56.6503      0.00000
    395      56.7612      0.00000
    396      56.7878      0.00000
    397      56.8990      0.00000
    398      57.1578      0.00000
    399      57.3313      0.00000
    400      57.4310      0.00000
    401      57.4940      0.00000
    402      57.5686      0.00000
    403      57.7129      0.00000
    404      57.8046      0.00000
    405      57.8787      0.00000
    406      58.0942      0.00000
    407      58.1532      0.00000
    408      58.2693      0.00000
    409      58.5200      0.00000
    410      58.7656      0.00000
    411      58.8833      0.00000
    412      58.9080      0.00000
    413      59.0457      0.00000
    414      59.1366      0.00000
    415      59.2312      0.00000
    416      59.4283      0.00000
    417      59.4336      0.00000
    418      59.6273      0.00000
    419      59.7546      0.00000
    420      59.9387      0.00000
    421      60.0270      0.00000
    422      60.2970      0.00000
    423      60.4721      0.00000
    424      60.6123      0.00000
    425      60.7525      0.00000
    426      60.8844      0.00000
    427      60.9793      0.00000
    428      61.1567      0.00000
    429      61.3181      0.00000
    430      61.4558      0.00000
    431      61.5482      0.00000
    432      61.5897      0.00000
    433      61.8116      0.00000
    434      61.8874      0.00000
    435      61.9215      0.00000
    436      62.1445      0.00000
    437      62.2089      0.00000
    438      62.4246      0.00000
    439      62.4937      0.00000
    440      62.6476      0.00000
    441      62.8198      0.00000
    442      62.9038      0.00000
    443      63.0097      0.00000
    444      63.1450      0.00000
    445      63.2063      0.00000
    446      63.3484      0.00000
    447      63.5312      0.00000
    448      63.8316      0.00000
    449      63.8401      0.00000
    450      63.9500      0.00000
    451      64.1060      0.00000
    452      64.1982      0.00000
    453      64.2810      0.00000
    454      64.4738      0.00000
    455      64.5019      0.00000
    456      64.6968      0.00000
    457      64.8211      0.00000
    458      64.9137      0.00000
    459      64.9735      0.00000
    460      65.1469      0.00000
    461      65.3000      0.00000
    462      65.4172      0.00000
    463      65.5315      0.00000
    464      65.6968      0.00000
    465      65.7574      0.00000
    466      66.0159      0.00000
    467      66.1704      0.00000
    468      66.3536      0.00000
    469      66.4690      0.00000
    470      66.5573      0.00000
    471      66.7873      0.00000
    472      67.0284      0.00000
    473      67.1163      0.00000
    474      67.2849      0.00000
    475      67.4369      0.00000
    476      67.7219      0.00000
    477      67.8306      0.00000
    478      68.0693      0.00000
    479      68.2109      0.00000
    480      68.3506      0.00000
    481      68.5792      0.00000
    482      68.8153      0.00000
    483      68.9840      0.00000
    484      69.3960      0.00000
    485      69.4776      0.00000
    486      69.6431      0.00000
    487      70.0201      0.00000
    488      70.1947      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.185   0.005  -0.006  -0.010   0.003  -7.412   0.005  -0.006
  0.005  -7.206   0.008  -0.000  -0.001   0.005  -7.432   0.008
 -0.006   0.008  -7.231   0.005   0.005  -0.006   0.008  -7.457
 -0.010  -0.000   0.005  -7.206   0.006  -0.009  -0.000   0.004
  0.003  -0.001   0.005   0.006  -7.212   0.003  -0.002   0.004
 -7.412   0.005  -0.006  -0.009   0.003  -7.628   0.005  -0.006
  0.005  -7.432   0.008  -0.000  -0.002   0.005  -7.648   0.008
 -0.006   0.008  -7.457   0.004   0.004  -0.006   0.008  -7.673
 -0.009  -0.000   0.004  -7.432   0.006  -0.009  -0.000   0.004
  0.003  -0.002   0.004   0.006  -7.438   0.002  -0.002   0.004
 -0.002   0.003   0.010  -0.004   0.001  -0.002   0.003   0.010
 -0.003   0.009   0.020  -0.009   0.003  -0.003   0.008   0.020
  0.023   0.011   0.017  -0.012   0.025   0.024   0.011   0.017
 -0.012  -0.026  -0.005   0.024   0.002  -0.012  -0.027  -0.005
 -0.030  -0.012  -0.004   0.014   0.007  -0.031  -0.012  -0.003
  0.032   0.017   0.023  -0.015   0.036   0.033   0.017   0.023
 -0.015  -0.036  -0.002   0.032   0.001  -0.015  -0.036  -0.002
 -0.040  -0.015  -0.006   0.020   0.011  -0.041  -0.015  -0.006
 total augmentation occupancy for first ion, spin component:           1
  2.326   0.282   0.141  -0.490  -0.155  -3.072  -0.214  -0.215   0.397   0.182  -0.100  -0.012  -0.051   0.011   0.034   0.009
  0.282   2.489  -0.307  -0.324   0.378  -0.215  -3.301   0.433   0.260  -0.469  -0.060  -0.018  -0.100   0.047  -0.009   0.014
  0.141  -0.307   2.403  -0.095   0.058  -0.198   0.417  -3.463   0.062  -0.099  -0.067  -0.004  -0.039  -0.087   0.031   0.002
 -0.490  -0.324  -0.095   2.052  -0.047   0.389   0.263   0.068  -2.797   0.033   0.166   0.010  -0.030  -0.098  -0.130  -0.001
 -0.155   0.378   0.058  -0.047   2.429   0.183  -0.455  -0.097   0.026  -3.496   0.045  -0.004  -0.052   0.005  -0.077   0.001
 -3.072  -0.215  -0.198   0.389   0.183   4.970   0.140   0.263  -0.451  -0.185   0.004   0.004   0.022  -0.002  -0.084   0.004
 -0.214  -3.301   0.417   0.263  -0.455   0.140   5.190  -0.470  -0.250   0.555  -0.183   0.014   0.093  -0.097  -0.012  -0.008
 -0.215   0.433  -3.463   0.068  -0.097   0.263  -0.470   5.225  -0.016   0.164  -0.040   0.010   0.032   0.101  -0.018   0.002
  0.397   0.260   0.062  -2.797   0.026  -0.451  -0.250  -0.016   4.584  -0.015  -0.182  -0.011  -0.029   0.157   0.212  -0.001
  0.182  -0.469  -0.099   0.033  -3.496  -0.185   0.555   0.164  -0.015   5.284  -0.108   0.004  -0.008   0.029   0.121   0.009
 -0.100  -0.060  -0.067   0.166   0.045   0.004  -0.183  -0.040  -0.182  -0.108   1.988  -0.092  -0.051   0.061   0.042  -0.001
 -0.012  -0.018  -0.004   0.010  -0.004   0.004   0.014   0.010  -0.011   0.004  -0.092   0.006   0.004  -0.003  -0.002  -0.000
 -0.051  -0.100  -0.039  -0.030  -0.052   0.022   0.093   0.032  -0.029  -0.008  -0.051   0.004   0.268   0.004  -0.006  -0.030
  0.011   0.047  -0.087  -0.098   0.005  -0.002  -0.097   0.101   0.157   0.029   0.061  -0.003   0.004   0.251   0.014  -0.001
  0.034  -0.009   0.031  -0.130  -0.077  -0.084  -0.012  -0.018   0.212   0.121   0.042  -0.002  -0.006   0.014   0.246  -0.000
  0.009   0.014   0.002  -0.001   0.001   0.004  -0.008   0.002  -0.001   0.009  -0.001  -0.000  -0.030  -0.001  -0.000   0.004
 -0.005  -0.005   0.013   0.014  -0.002  -0.004   0.001  -0.018  -0.011  -0.001  -0.002   0.000  -0.001  -0.028  -0.001  -0.000
 -0.003  -0.002  -0.005   0.018   0.008  -0.003  -0.003   0.004  -0.020  -0.014   0.001   0.000   0.000  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.632E+02 -.128E+02 0.133E+02   -.638E+02 0.144E+02 -.131E+02   -.579E+00 0.105E+01 0.228E+00   0.165E-02 0.824E-02 0.601E-02
   0.228E+02 0.433E+02 -.785E+01   -.225E+02 -.466E+02 0.515E+01   -.498E+00 0.145E+01 0.166E+01   0.590E-02 -.145E-02 0.400E-02
   -.546E+02 0.147E+02 0.329E+01   0.542E+02 -.159E+02 -.395E+01   0.181E+01 -.379E+00 0.161E+01   -.240E-02 -.101E-01 -.870E-02
   -.741E+02 -.276E+02 0.891E+01   0.753E+02 0.290E+02 -.956E+01   -.142E+01 0.944E-01 -.296E+01   -.360E-02 -.618E-02 -.479E-02
   -.281E+02 -.165E+02 0.557E+01   0.320E+02 0.171E+02 -.271E+01   -.183E+01 -.434E+00 -.180E+01   0.126E-01 -.178E-01 0.290E-02
   0.107E+02 -.360E+02 -.222E+02   -.107E+02 0.369E+02 0.249E+02   0.906E-01 -.554E+00 -.622E+00   0.535E-02 -.180E-01 -.347E-02
   0.758E+01 0.344E+02 0.755E+01   -.398E+01 -.339E+02 -.609E+01   -.217E+01 -.119E+01 -.158E+01   0.144E-01 0.171E-01 -.178E-02
   0.376E+01 0.225E+02 -.102E+02   -.488E+01 -.229E+02 0.101E+02   0.123E+01 0.337E+00 -.632E+00   -.130E-01 0.152E-01 0.354E-02
   0.168E+02 0.861E+00 -.101E+02   -.163E+02 -.858E+00 0.943E+01   -.985E+00 -.184E+01 0.105E+01   -.366E-02 -.526E-02 -.137E-02
   0.592E+02 0.715E+01 0.151E+02   -.581E+02 -.776E+01 -.161E+02   -.534E+00 -.645E+00 0.111E+01   0.133E-02 0.737E-02 -.525E-02
   -.465E+02 -.123E+02 -.188E+00   0.469E+02 0.121E+02 0.105E+01   -.109E-01 0.923E+00 -.326E+00   -.759E-03 0.422E-02 0.723E-02
   0.687E+02 0.159E+01 0.255E+02   -.696E+02 -.142E+01 -.258E+02   -.727E+00 0.160E+00 -.180E+01   0.246E-02 -.678E-02 -.679E-02
   -.410E+02 -.138E+02 -.358E+01   0.417E+02 0.136E+02 0.379E+01   -.124E+01 0.764E+00 0.771E+00   -.272E-02 -.648E-02 0.754E-02
   -.309E+02 0.234E+02 -.100E+02   0.291E+02 -.232E+02 0.939E+01   0.903E+00 0.305E+00 0.675E-01   -.652E-02 0.941E-02 -.199E-02
   -.210E+02 -.157E+02 -.791E+01   0.212E+02 0.159E+02 0.823E+01   -.998E+00 0.401E+00 0.827E-01   0.341E-02 0.119E-01 -.238E-02
   0.499E+02 -.136E+02 -.402E+01   -.505E+02 0.135E+02 0.521E+01   0.628E+00 -.173E+00 -.536E-01   -.321E-02 -.117E-01 0.741E-02
 -----------------------------------------------------------------------------------------------
   0.631E+01 -.265E+00 0.320E+01   0.142E-13 -.195E-13 0.160E-13   -.632E+01 0.269E+00 -.320E+01   0.112E-01 -.104E-01 0.211E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.59098      1.59855      5.46428        -1.186290      2.629328      0.441628
      6.01434      4.36765      6.22663        -0.190456     -1.779938     -1.044014
      1.71392      4.61860      1.64386         1.410554     -1.602388      0.943090
      2.72620      0.17728      2.65550        -0.253055      1.496594     -3.619289
      0.39191      0.04465      0.29949         2.063539      0.204597      1.057078
      0.24988      6.44291      3.33027         0.043821      0.356272      2.117086
      6.41387      3.26763      3.67594         1.450594     -0.680362     -0.115468
      3.62126      3.19386      6.45188         0.093382      0.022127     -0.711915
      3.73061      0.09516      0.26322        -0.556749     -1.838795      0.375007
      5.06179      1.73176      2.16781         0.545797     -1.245072      0.120505
      2.17449      1.22349      4.90368         0.393596      0.744130      0.543255
      5.09025      4.77297      2.11500        -1.609760      0.317679     -2.082904
      1.93796      4.55227      4.95130        -0.529744      0.639493      0.995333
      3.04398      3.03049      3.12268        -0.933688      0.528873     -0.572508
      1.16238      2.30956      0.98157        -0.791654      0.575781      0.401160
      4.34255      5.58759      4.40467         0.053772     -0.374040      1.150893
 -----------------------------------------------------------------------------------
    total drift:                                0.003659     -0.005721     -0.001062


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.90279991 eV

  energy  without entropy=     -175.91070176  energy(sigma->0) =     -175.90543386
 
 d Force = 0.4807006E-01[ 0.381E-01, 0.580E-01]  d Energy = 0.4797090E-01 0.992E-04
 d Force = 0.1192321E+01[ 0.105E+01, 0.133E+01]  d Ewald  = 0.1192357E+01-0.360E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9898

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.902800  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.576106 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.975
     LOOP+:  cpu time    3.41: real time    3.43


----------------------------------------- Iteration   34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: real time    1.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.39

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5003065E-01  (-0.1552782E-03)
 number of electron     112.0000004 magnetization 
 augmentation part       25.2407879 magnetization 

 Broyden mixing:
  rms(total) = 0.27873E-02    rms(broyden)= 0.27568E-02
  rms(prec ) = 0.35999E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6586.19244362
  -Hartree energ DENC   =      -895.91951354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.89887245
  PAW double counting   =     15343.25502198   -14490.67971418
  entropy T*S    EENTRO =         0.00899707
  eigenvalues    EBANDS =      -255.85743622
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.95283049 eV

  energy without entropy =     -175.96182756  energy(sigma->0) =     -175.95582951


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3869966E-03  (-0.4608878E-03)
 number of electron     112.0000004 magnetization 
 augmentation part       25.2407717 magnetization 

 Broyden mixing:
  rms(total) = 0.20851E-02    rms(broyden)= 0.20802E-02
  rms(prec ) = 0.27880E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8903
  0.8903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6586.19244362
  -Hartree energ DENC   =      -895.92354451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.89897415
  PAW double counting   =     15343.67770753   -14491.10257515
  entropy T*S    EENTRO =         0.00893454
  eigenvalues    EBANDS =      -255.85345259
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.95321749 eV

  energy without entropy =     -175.96215202  energy(sigma->0) =     -175.95619567


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.33: real time    0.33
    ORTHCH:  cpu time    0.04: real time    0.04
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.64

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.3634773E-05  (-0.1096851E-04)
 number of electron     112.0000004 magnetization 
 augmentation part       25.2407717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6586.19244362
  -Hartree energ DENC   =      -895.92126596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.89938750
  PAW double counting   =     15343.81470619   -14491.23989231
  entropy T*S    EENTRO =         0.00894305
  eigenvalues    EBANDS =      -255.85500418
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.95321385 eV

  energy without entropy =     -175.96215691  energy(sigma->0) =     -175.95619487


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3946       2 -36.3693       3 -36.9295       4 -36.4775       5 -33.7019
       6 -33.7853       7 -33.6456       8 -34.0957       9 -34.6161      10 -34.6886
      11 -34.6317      12 -34.4830      13 -39.2845      14 -38.8477      15 -38.7241
      16 -38.6338
 
 
 
 E-fermi :   6.7546     XC(G=0): -12.6551     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4684      2.00000
      2     -24.4078      2.00000
      3     -24.3926      2.00000
      4     -24.3424      2.00000
      5     -24.2845      2.00000
      6     -24.2699      2.00000
      7     -24.1903      2.00000
      8     -24.1418      2.00000
      9     -24.1103      2.00000
     10     -23.9985      2.00000
     11     -23.9682      2.00000
     12     -23.9357      2.00000
     13      -1.3761      2.00000
     14       1.2088      2.00000
     15       1.4003      2.00000
     16       1.5323      2.00000
     17       1.7347      2.00000
     18       1.7822      2.00000
     19       1.8702      2.00000
     20       2.0734      2.00000
     21       2.2377      2.00000
     22       2.3836      2.00000
     23       2.4867      2.00000
     24       2.5868      2.00000
     25       2.7194      2.00000
     26       2.9269      2.00000
     27       2.9888      2.00000
     28       3.0770      2.00000
     29       3.2099      2.00000
     30       3.3372      2.00000
     31       3.4383      2.00000
     32       3.5933      2.00000
     33       3.6276      2.00000
     34       3.6576      2.00000
     35       3.7580      2.00000
     36       3.9230      2.00000
     37       3.9882      2.00000
     38       4.0694      2.00000
     39       4.2200      2.00000
     40       4.2897      2.00000
     41       4.4630      2.00000
     42       4.5958      2.00000
     43       4.6966      2.00000
     44       4.7307      2.00000
     45       4.8583      2.00000
     46       5.0196      2.00000
     47       5.2095      2.00000
     48       5.4360      2.00000
     49       5.4909      2.00000
     50       5.5160      2.00000
     51       5.5712      2.00000
     52       5.6772      2.00000
     53       5.8324      2.00000
     54       6.1289      2.00000
     55       6.1973      2.00000
     56       6.4158      2.00004
     57       6.8371      0.02059
     58       6.9529     -0.02063
     59       7.2403     -0.00000
     60       7.3349     -0.00000
     61       7.4056     -0.00000
     62       7.5724     -0.00000
     63       7.6488     -0.00000
     64       7.7523     -0.00000
     65       7.8726     -0.00000
     66       7.9604     -0.00000
     67       8.1721     -0.00000
     68       8.2285     -0.00000
     69       8.2907     -0.00000
     70       8.3318     -0.00000
     71       8.5327     -0.00000
     72       8.6308     -0.00000
     73       8.9693     -0.00000
     74       9.0750     -0.00000
     75       9.1371     -0.00000
     76       9.2593     -0.00000
     77       9.3242     -0.00000
     78       9.3935     -0.00000
     79       9.4740     -0.00000
     80       9.6408      0.00000
     81       9.7406      0.00000
     82       9.8109      0.00000
     83       9.8467      0.00000
     84      10.0883      0.00000
     85      10.1794      0.00000
     86      10.1965      0.00000
     87      10.2855      0.00000
     88      10.4596      0.00000
     89      10.7106      0.00000
     90      10.7755      0.00000
     91      10.9062      0.00000
     92      11.0039      0.00000
     93      11.0285      0.00000
     94      11.1720      0.00000
     95      11.3572      0.00000
     96      11.4578      0.00000
     97      11.5739      0.00000
     98      11.6210      0.00000
     99      11.7170      0.00000
    100      11.9634      0.00000
    101      12.1348      0.00000
    102      12.4647      0.00000
    103      12.5324      0.00000
    104      13.0290      0.00000
    105      13.2599      0.00000
    106      14.6583      0.00000
    107      15.1167      0.00000
    108      15.7095      0.00000
    109      16.1116      0.00000
    110      16.3687      0.00000
    111      16.7987      0.00000
    112      16.9731      0.00000
    113      17.3593      0.00000
    114      17.4509      0.00000
    115      17.6538      0.00000
    116      17.9139      0.00000
    117      18.1500      0.00000
    118      18.4546      0.00000
    119      18.9019      0.00000
    120      19.0342      0.00000
    121      19.3505      0.00000
    122      19.4491      0.00000
    123      19.5843      0.00000
    124      19.7781      0.00000
    125      20.3382      0.00000
    126      20.3898      0.00000
    127      20.4002      0.00000
    128      20.4332      0.00000
    129      20.5089      0.00000
    130      20.5982      0.00000
    131      20.6307      0.00000
    132      20.8331      0.00000
    133      21.1526      0.00000
    134      21.4207      0.00000
    135      21.6637      0.00000
    136      21.9831      0.00000
    137      22.0943      0.00000
    138      22.3900      0.00000
    139      22.4111      0.00000
    140      22.6777      0.00000
    141      22.7934      0.00000
    142      22.9650      0.00000
    143      23.0462      0.00000
    144      23.0949      0.00000
    145      23.1396      0.00000
    146      23.5877      0.00000
    147      23.7780      0.00000
    148      23.8361      0.00000
    149      24.1196      0.00000
    150      24.5832      0.00000
    151      24.6670      0.00000
    152      24.8559      0.00000
    153      25.0407      0.00000
    154      25.1871      0.00000
    155      25.3262      0.00000
    156      25.5267      0.00000
    157      25.7313      0.00000
    158      25.9205      0.00000
    159      26.0970      0.00000
    160      26.1969      0.00000
    161      26.2873      0.00000
    162      26.6705      0.00000
    163      27.0079      0.00000
    164      27.1734      0.00000
    165      27.2449      0.00000
    166      27.5632      0.00000
    167      27.8566      0.00000
    168      28.0728      0.00000
    169      28.1983      0.00000
    170      28.4533      0.00000
    171      28.5747      0.00000
    172      28.6944      0.00000
    173      28.8429      0.00000
    174      29.0392      0.00000
    175      29.3307      0.00000
    176      29.5154      0.00000
    177      29.6214      0.00000
    178      29.9927      0.00000
    179      30.0687      0.00000
    180      30.2642      0.00000
    181      30.3868      0.00000
    182      30.6339      0.00000
    183      30.9779      0.00000
    184      31.2847      0.00000
    185      31.4189      0.00000
    186      31.5041      0.00000
    187      31.6138      0.00000
    188      31.6404      0.00000
    189      32.0361      0.00000
    190      32.1605      0.00000
    191      32.3030      0.00000
    192      32.6675      0.00000
    193      32.7822      0.00000
    194      32.8852      0.00000
    195      33.0207      0.00000
    196      33.1075      0.00000
    197      33.2758      0.00000
    198      33.3475      0.00000
    199      33.4234      0.00000
    200      33.5887      0.00000
    201      33.8275      0.00000
    202      33.8944      0.00000
    203      34.0287      0.00000
    204      34.1474      0.00000
    205      34.2756      0.00000
    206      34.4246      0.00000
    207      34.4506      0.00000
    208      34.5719      0.00000
    209      34.6208      0.00000
    210      34.7985      0.00000
    211      34.9296      0.00000
    212      35.1548      0.00000
    213      35.3707      0.00000
    214      35.5132      0.00000
    215      35.6432      0.00000
    216      35.6989      0.00000
    217      35.8783      0.00000
    218      36.0030      0.00000
    219      36.2185      0.00000
    220      36.4548      0.00000
    221      36.6797      0.00000
    222      36.8198      0.00000
    223      36.8958      0.00000
    224      37.0431      0.00000
    225      37.0636      0.00000
    226      37.3919      0.00000
    227      37.4974      0.00000
    228      37.7145      0.00000
    229      37.8313      0.00000
    230      37.8720      0.00000
    231      37.9449      0.00000
    232      38.1899      0.00000
    233      38.3872      0.00000
    234      38.4780      0.00000
    235      38.5684      0.00000
    236      38.7587      0.00000
    237      38.8619      0.00000
    238      38.9321      0.00000
    239      39.1111      0.00000
    240      39.2095      0.00000
    241      39.3010      0.00000
    242      39.5571      0.00000
    243      39.6015      0.00000
    244      39.7644      0.00000
    245      39.9906      0.00000
    246      40.1420      0.00000
    247      40.3047      0.00000
    248      40.3968      0.00000
    249      40.5605      0.00000
    250      40.7272      0.00000
    251      40.8359      0.00000
    252      40.9437      0.00000
    253      41.0540      0.00000
    254      41.0715      0.00000
    255      41.1106      0.00000
    256      41.2427      0.00000
    257      41.2990      0.00000
    258      41.3881      0.00000
    259      41.4556      0.00000
    260      41.4915      0.00000
    261      41.6385      0.00000
    262      41.6885      0.00000
    263      41.7092      0.00000
    264      41.7617      0.00000
    265      41.7665      0.00000
    266      41.8057      0.00000
    267      41.8273      0.00000
    268      41.8773      0.00000
    269      41.9236      0.00000
    270      41.9431      0.00000
    271      41.9828      0.00000
    272      42.0253      0.00000
    273      42.0687      0.00000
    274      42.1012      0.00000
    275      42.1063      0.00000
    276      42.1290      0.00000
    277      42.2089      0.00000
    278      42.2513      0.00000
    279      42.2608      0.00000
    280      42.2749      0.00000
    281      42.3168      0.00000
    282      42.3458      0.00000
    283      42.3724      0.00000
    284      42.4194      0.00000
    285      42.4298      0.00000
    286      42.4572      0.00000
    287      42.4947      0.00000
    288      42.5104      0.00000
    289      42.5997      0.00000
    290      42.6732      0.00000
    291      42.8137      0.00000
    292      42.9504      0.00000
    293      43.0893      0.00000
    294      43.1933      0.00000
    295      43.3885      0.00000
    296      43.5265      0.00000
    297      43.6252      0.00000
    298      43.7804      0.00000
    299      43.8271      0.00000
    300      44.1482      0.00000
    301      44.4001      0.00000
    302      44.4077      0.00000
    303      44.5983      0.00000
    304      44.7276      0.00000
    305      44.9902      0.00000
    306      45.1687      0.00000
    307      45.3092      0.00000
    308      45.5968      0.00000
    309      45.7436      0.00000
    310      45.9108      0.00000
    311      45.9709      0.00000
    312      46.1404      0.00000
    313      46.4234      0.00000
    314      46.5466      0.00000
    315      46.5846      0.00000
    316      46.7103      0.00000
    317      46.8404      0.00000
    318      46.9676      0.00000
    319      47.0591      0.00000
    320      47.1271      0.00000
    321      47.1343      0.00000
    322      47.2462      0.00000
    323      47.2994      0.00000
    324      47.3668      0.00000
    325      47.4393      0.00000
    326      47.5501      0.00000
    327      47.5905      0.00000
    328      47.6703      0.00000
    329      47.7233      0.00000
    330      47.7387      0.00000
    331      47.7940      0.00000
    332      47.8123      0.00000
    333      47.9401      0.00000
    334      48.0041      0.00000
    335      48.2446      0.00000
    336      48.3449      0.00000
    337      48.4534      0.00000
    338      48.5475      0.00000
    339      48.7465      0.00000
    340      48.7949      0.00000
    341      49.0389      0.00000
    342      49.1469      0.00000
    343      49.1845      0.00000
    344      49.4227      0.00000
    345      49.5046      0.00000
    346      49.8461      0.00000
    347      49.9906      0.00000
    348      50.1189      0.00000
    349      50.2012      0.00000
    350      50.3420      0.00000
    351      50.5363      0.00000
    352      50.5899      0.00000
    353      50.6790      0.00000
    354      50.8221      0.00000
    355      51.1294      0.00000
    356      51.2672      0.00000
    357      51.4487      0.00000
    358      51.5447      0.00000
    359      51.7965      0.00000
    360      51.9180      0.00000
    361      52.0830      0.00000
    362      52.1893      0.00000
    363      52.3211      0.00000
    364      52.4556      0.00000
    365      52.6391      0.00000
    366      52.8392      0.00000
    367      52.8866      0.00000
    368      52.9778      0.00000
    369      53.1542      0.00000
    370      53.3244      0.00000
    371      53.4633      0.00000
    372      53.5969      0.00000
    373      53.6743      0.00000
    374      53.8345      0.00000
    375      53.9063      0.00000
    376      54.0087      0.00000
    377      54.1644      0.00000
    378      54.2774      0.00000
    379      54.3331      0.00000
    380      54.4687      0.00000
    381      54.5895      0.00000
    382      54.7072      0.00000
    383      54.9467      0.00000
    384      55.1580      0.00000
    385      55.3285      0.00000
    386      55.4030      0.00000
    387      55.6169      0.00000
    388      55.6437      0.00000
    389      55.8393      0.00000
    390      56.0528      0.00000
    391      56.1021      0.00000
    392      56.3338      0.00000
    393      56.5687      0.00000
    394      56.6629      0.00000
    395      56.7617      0.00000
    396      56.7700      0.00000
    397      56.9227      0.00000
    398      57.1612      0.00000
    399      57.3330      0.00000
    400      57.4407      0.00000
    401      57.4931      0.00000
    402      57.5771      0.00000
    403      57.7219      0.00000
    404      57.8257      0.00000
    405      57.8711      0.00000
    406      58.0966      0.00000
    407      58.1806      0.00000
    408      58.2686      0.00000
    409      58.5150      0.00000
    410      58.7568      0.00000
    411      58.8713      0.00000
    412      58.9131      0.00000
    413      59.0424      0.00000
    414      59.1483      0.00000
    415      59.2532      0.00000
    416      59.4170      0.00000
    417      59.4416      0.00000
    418      59.6341      0.00000
    419      59.7505      0.00000
    420      59.9324      0.00000
    421      60.0031      0.00000
    422      60.3185      0.00000
    423      60.4809      0.00000
    424      60.6216      0.00000
    425      60.7489      0.00000
    426      60.8765      0.00000
    427      60.9927      0.00000
    428      61.1436      0.00000
    429      61.2996      0.00000
    430      61.4210      0.00000
    431      61.5514      0.00000
    432      61.5865      0.00000
    433      61.8192      0.00000
    434      61.8720      0.00000
    435      61.8972      0.00000
    436      62.1535      0.00000
    437      62.1931      0.00000
    438      62.4286      0.00000
    439      62.4717      0.00000
    440      62.6342      0.00000
    441      62.8231      0.00000
    442      62.9367      0.00000
    443      63.0312      0.00000
    444      63.1597      0.00000
    445      63.2172      0.00000
    446      63.3642      0.00000
    447      63.5498      0.00000
    448      63.8335      0.00000
    449      63.8399      0.00000
    450      63.9377      0.00000
    451      64.1075      0.00000
    452      64.1847      0.00000
    453      64.2722      0.00000
    454      64.4692      0.00000
    455      64.5015      0.00000
    456      64.6833      0.00000
    457      64.8230      0.00000
    458      64.9154      0.00000
    459      64.9895      0.00000
    460      65.1310      0.00000
    461      65.3207      0.00000
    462      65.4029      0.00000
    463      65.5189      0.00000
    464      65.6873      0.00000
    465      65.7821      0.00000
    466      66.0090      0.00000
    467      66.1869      0.00000
    468      66.3355      0.00000
    469      66.4655      0.00000
    470      66.5694      0.00000
    471      66.7634      0.00000
    472      67.0164      0.00000
    473      67.0745      0.00000
    474      67.2646      0.00000
    475      67.4376      0.00000
    476      67.7273      0.00000
    477      67.8189      0.00000
    478      68.0484      0.00000
    479      68.1857      0.00000
    480      68.3474      0.00000
    481      68.5888      0.00000
    482      68.7846      0.00000
    483      68.9980      0.00000
    484      69.4051      0.00000
    485      69.4952      0.00000
    486      69.6510      0.00000
    487      70.0862      0.00000
    488      70.3078      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.184   0.005  -0.007  -0.009   0.003  -7.411   0.005  -0.007
  0.005  -7.205   0.008   0.000  -0.002   0.005  -7.431   0.008
 -0.007   0.008  -7.230   0.005   0.005  -0.007   0.008  -7.456
 -0.009   0.000   0.005  -7.204   0.006  -0.009   0.000   0.005
  0.003  -0.002   0.005   0.006  -7.211   0.003  -0.002   0.004
 -7.411   0.005  -0.007  -0.009   0.003  -7.627   0.005  -0.006
  0.005  -7.431   0.008   0.000  -0.002   0.005  -7.647   0.008
 -0.007   0.008  -7.456   0.005   0.004  -0.006   0.008  -7.672
 -0.009   0.000   0.005  -7.430   0.006  -0.009   0.000   0.004
  0.003  -0.002   0.004   0.006  -7.437   0.003  -0.002   0.004
 -0.002   0.003   0.010  -0.005   0.001  -0.002   0.003   0.010
 -0.004   0.008   0.020  -0.009   0.003  -0.004   0.008   0.020
  0.025   0.009   0.016  -0.012   0.023   0.025   0.009   0.016
 -0.012  -0.024  -0.006   0.025   0.002  -0.012  -0.024  -0.006
 -0.028  -0.012  -0.004   0.013   0.007  -0.028  -0.012  -0.004
  0.034   0.015   0.022  -0.014   0.033   0.035   0.015   0.022
 -0.014  -0.032  -0.004   0.034   0.002  -0.015  -0.032  -0.004
 -0.037  -0.014  -0.007   0.018   0.012  -0.038  -0.015  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.324   0.268   0.133  -0.495  -0.151  -3.071  -0.200  -0.210   0.405   0.181  -0.103  -0.011  -0.052   0.010   0.031   0.009
  0.268   2.514  -0.315  -0.305   0.393  -0.200  -3.331   0.438   0.238  -0.485  -0.057  -0.018  -0.099   0.043  -0.010   0.014
  0.133  -0.315   2.413  -0.097   0.064  -0.193   0.422  -3.476   0.061  -0.107  -0.071  -0.004  -0.035  -0.087   0.032   0.002
 -0.495  -0.305  -0.097   2.049  -0.047   0.398   0.241   0.067  -2.800   0.033   0.170   0.010  -0.032  -0.100  -0.129  -0.001
 -0.151   0.393   0.064  -0.047   2.419   0.182  -0.470  -0.105   0.026  -3.486   0.045  -0.004  -0.048   0.006  -0.079   0.001
 -3.071  -0.200  -0.193   0.398   0.182   4.964   0.128   0.257  -0.461  -0.184   0.010   0.003   0.026  -0.000  -0.080   0.004
 -0.200  -3.331   0.422   0.241  -0.470   0.128   5.226  -0.476  -0.225   0.573  -0.187   0.014   0.095  -0.091  -0.011  -0.009
 -0.210   0.438  -3.476   0.067  -0.105   0.257  -0.476   5.242  -0.013   0.173  -0.033   0.009   0.027   0.101  -0.019   0.003
  0.405   0.238   0.061  -2.800   0.026  -0.461  -0.225  -0.013   4.593  -0.017  -0.180  -0.011  -0.029   0.162   0.212  -0.002
  0.181  -0.485  -0.107   0.033  -3.486  -0.184   0.573   0.173  -0.017   5.275  -0.111   0.005  -0.014   0.027   0.126   0.009
 -0.103  -0.057  -0.071   0.170   0.045   0.010  -0.187  -0.033  -0.180  -0.111   1.988  -0.091  -0.049   0.063   0.044  -0.001
 -0.011  -0.018  -0.004   0.010  -0.004   0.003   0.014   0.009  -0.011   0.005  -0.091   0.006   0.004  -0.003  -0.002  -0.000
 -0.052  -0.099  -0.035  -0.032  -0.048   0.026   0.095   0.027  -0.029  -0.014  -0.049   0.004   0.268   0.004  -0.006  -0.030
  0.010   0.043  -0.087  -0.100   0.006  -0.000  -0.091   0.101   0.162   0.027   0.063  -0.003   0.004   0.252   0.014  -0.001
  0.031  -0.010   0.032  -0.129  -0.079  -0.080  -0.011  -0.019   0.212   0.126   0.044  -0.002  -0.006   0.014   0.247  -0.000
  0.009   0.014   0.002  -0.001   0.001   0.004  -0.009   0.003  -0.002   0.009  -0.001  -0.000  -0.030  -0.001  -0.000   0.004
 -0.005  -0.005   0.013   0.014  -0.002  -0.004   0.002  -0.019  -0.011  -0.001  -0.003   0.000  -0.001  -0.028  -0.001  -0.000
 -0.003  -0.002  -0.005   0.018   0.008  -0.003  -0.003   0.004  -0.021  -0.014   0.001   0.000   0.000  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.634E+02 -.115E+02 0.127E+02   -.640E+02 0.129E+02 -.124E+02   -.637E+00 0.958E+00 0.114E+00   0.489E-03 0.322E-03 0.195E-02
   0.223E+02 0.415E+02 -.694E+01   -.220E+02 -.447E+02 0.427E+01   -.481E+00 0.154E+01 0.174E+01   0.144E-02 0.638E-03 -.401E-02
   -.542E+02 0.119E+02 0.293E+01   0.538E+02 -.128E+02 -.359E+01   0.170E+01 -.390E+00 0.155E+01   -.610E-03 0.815E-04 -.565E-02
   -.735E+02 -.255E+02 0.901E+01   0.746E+02 0.267E+02 -.980E+01   -.137E+01 0.956E-01 -.291E+01   -.836E-03 0.395E-03 0.272E-02
   -.296E+02 -.145E+02 0.918E+01   0.336E+02 0.152E+02 -.634E+01   -.185E+01 -.456E+00 -.186E+01   -.215E-02 -.398E-02 -.158E-01
   0.103E+02 -.312E+02 -.259E+02   -.103E+02 0.319E+02 0.287E+02   0.358E-01 -.561E+00 -.608E+00   0.177E-02 0.257E-02 0.103E-01
   0.844E+01 0.297E+02 0.705E+01   -.485E+01 -.290E+02 -.581E+01   -.218E+01 -.118E+01 -.147E+01   0.189E-02 0.272E-02 0.195E-01
   0.414E+01 0.226E+02 -.865E+01   -.530E+01 -.230E+02 0.852E+01   0.128E+01 0.389E+00 -.583E+00   0.132E-02 0.409E-02 -.119E-01
   0.175E+02 0.140E+01 -.918E+01   -.171E+02 -.140E+01 0.854E+01   -.105E+01 -.192E+01 0.999E+00   -.346E-03 -.960E-03 -.463E-02
   0.603E+02 0.590E+01 0.149E+02   -.593E+02 -.642E+01 -.160E+02   -.572E+00 -.558E+00 0.114E+01   0.133E-02 -.948E-03 -.206E-02
   -.460E+02 -.109E+02 -.174E+01   0.463E+02 0.107E+02 0.266E+01   -.314E-01 0.973E+00 -.251E+00   -.634E-03 -.518E-03 0.290E-02
   0.681E+02 0.135E+01 0.243E+02   -.690E+02 -.118E+01 -.245E+02   -.684E+00 0.183E+00 -.173E+01   -.160E-03 0.400E-04 -.356E-02
   -.406E+02 -.152E+02 -.337E+01   0.413E+02 0.150E+02 0.360E+01   -.124E+01 0.762E+00 0.730E+00   -.682E-03 -.323E-03 0.464E-02
   -.319E+02 0.225E+02 -.110E+02   0.302E+02 -.223E+02 0.104E+02   0.895E+00 0.324E+00 0.999E-01   -.194E-02 0.449E-03 0.641E-02
   -.218E+02 -.150E+02 -.600E+01   0.219E+02 0.150E+02 0.627E+01   -.765E+00 0.363E+00 0.761E-01   -.786E-03 -.397E-03 -.840E-02
   0.494E+02 -.134E+02 -.427E+01   -.499E+02 0.132E+02 0.540E+01   0.576E+00 -.144E+00 -.102E+00   -.132E-02 -.603E-03 0.711E-02
 -----------------------------------------------------------------------------------------------
   0.637E+01 -.390E+00 0.308E+01   -.213E-13 -.142E-13 -.373E-13   -.637E+01 0.383E+00 -.308E+01   -.123E-02 0.357E-02 -.487E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.60354      1.60461      5.46611        -1.248977      2.439778      0.450113
      6.01661      4.36345      6.22354        -0.140146     -1.645594     -0.940875
      1.72318      4.61029      1.64864         1.294016     -1.346927      0.879679
      2.72757      0.19123      2.66153        -0.227599      1.264637     -3.700851
      0.39191      0.04169      0.30578         2.100530      0.227654      0.961843
      0.24682      6.45052      3.31951         0.070772      0.210778      2.267603
      6.41285      3.25844      3.67406         1.415599     -0.525718     -0.212739
      3.62133      3.19780      6.45462         0.117492      0.013644     -0.724025
      3.73300      0.10114      0.26433        -0.606852     -1.920238      0.355796
      5.05927      1.71982      2.16433         0.505783     -1.076929      0.115465
      2.17919      1.22781      4.90140         0.324604      0.787986      0.673240
      5.08742      4.76724      2.11183        -1.576424      0.357234     -1.979085
      1.93556      4.55100      4.94877        -0.525340      0.586819      0.973294
      3.04202      3.02923      3.12203        -0.864583      0.521074     -0.497408
      1.15287      2.31608      0.98678        -0.658643      0.420716      0.334150
      4.34342      5.58723      4.40714         0.021882     -0.318431      1.043768
 -----------------------------------------------------------------------------------
    total drift:                                0.002113     -0.003520     -0.000032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.95321385 eV

  energy  without entropy=     -175.96215691  energy(sigma->0) =     -175.95619487
 
 d Force = 0.5028097E-01[ 0.397E-01, 0.609E-01]  d Energy = 0.5041394E-01-0.133E-03
 d Force = 0.1121555E+01[ 0.977E+00, 0.127E+01]  d Ewald  = 0.1121616E+01-0.607E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9893

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.953214  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.626520 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.971
     LOOP+:  cpu time    3.44: real time    3.46


----------------------------------------- Iteration   35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.24: real time    1.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4966558E-01  (-0.1239809E-03)
 number of electron     112.0000035 magnetization 
 augmentation part       25.2393518 magnetization 

 Broyden mixing:
  rms(total) = 0.22632E-02    rms(broyden)= 0.22432E-02
  rms(prec ) = 0.25962E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6587.22436431
  -Hartree energ DENC   =      -894.80339127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91456401
  PAW double counting   =     15336.60375831   -14484.04493835
  entropy T*S    EENTRO =         0.01054774
  eigenvalues    EBANDS =      -255.96106164
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.00288306 eV

  energy without entropy =     -176.01343080  energy(sigma->0) =     -176.00639898


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3203899E-03  (-0.3888658E-03)
 number of electron     112.0000035 magnetization 
 augmentation part       25.2393261 magnetization 

 Broyden mixing:
  rms(total) = 0.16962E-02    rms(broyden)= 0.16913E-02
  rms(prec ) = 0.20684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8677
  0.8677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6587.22436431
  -Hartree energ DENC   =      -894.79676796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91508019
  PAW double counting   =     15336.32257307   -14483.76407185
  entropy T*S    EENTRO =         0.01056178
  eigenvalues    EBANDS =      -255.96718445
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.00320345 eV

  energy without entropy =     -176.01376523  energy(sigma->0) =     -176.00672405


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: real time    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.64: real time    0.64

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2233237E-06  (-0.1072489E-04)
 number of electron     112.0000035 magnetization 
 augmentation part       25.2393261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6587.22436431
  -Hartree energ DENC   =      -894.80422352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91474647
  PAW double counting   =     15336.20769054   -14483.64876110
  entropy T*S    EENTRO =         0.01056071
  eigenvalues    EBANDS =      -255.96048999
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.00320368 eV

  energy without entropy =     -176.01376439  energy(sigma->0) =     -176.00672391


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3918       2 -36.3642       3 -36.9352       4 -36.4723       5 -33.7106
       6 -33.7881       7 -33.6507       8 -34.1005       9 -34.6188      10 -34.6580
      11 -34.6330      12 -34.4936      13 -39.2851      14 -38.8432      15 -38.7208
      16 -38.6422
 
 
 
 E-fermi :   6.7568     XC(G=0): -12.6552     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4720      2.00000
      2     -24.4115      2.00000
      3     -24.3991      2.00000
      4     -24.3475      2.00000
      5     -24.2877      2.00000
      6     -24.2717      2.00000
      7     -24.1929      2.00000
      8     -24.1459      2.00000
      9     -24.1137      2.00000
     10     -24.0042      2.00000
     11     -23.9704      2.00000
     12     -23.9378      2.00000
     13      -1.3759      2.00000
     14       1.2065      2.00000
     15       1.4015      2.00000
     16       1.5346      2.00000
     17       1.7352      2.00000
     18       1.7830      2.00000
     19       1.8723      2.00000
     20       2.0796      2.00000
     21       2.2367      2.00000
     22       2.3944      2.00000
     23       2.4895      2.00000
     24       2.5797      2.00000
     25       2.7187      2.00000
     26       2.9374      2.00000
     27       2.9984      2.00000
     28       3.0668      2.00000
     29       3.2122      2.00000
     30       3.3471      2.00000
     31       3.4260      2.00000
     32       3.5874      2.00000
     33       3.6233      2.00000
     34       3.6581      2.00000
     35       3.7430      2.00000
     36       3.9213      2.00000
     37       3.9893      2.00000
     38       4.0700      2.00000
     39       4.2269      2.00000
     40       4.2878      2.00000
     41       4.4642      2.00000
     42       4.5856      2.00000
     43       4.6968      2.00000
     44       4.7307      2.00000
     45       4.8584      2.00000
     46       5.0171      2.00000
     47       5.2019      2.00000
     48       5.4455      2.00000
     49       5.4878      2.00000
     50       5.5104      2.00000
     51       5.5673      2.00000
     52       5.6712      2.00000
     53       5.8399      2.00000
     54       6.1231      2.00000
     55       6.2097      2.00000
     56       6.4157      2.00003
     57       6.8365      0.03586
     58       6.9341     -0.03589
     59       7.2575     -0.00000
     60       7.3349     -0.00000
     61       7.4196     -0.00000
     62       7.5732     -0.00000
     63       7.6491     -0.00000
     64       7.7586     -0.00000
     65       7.8874     -0.00000
     66       7.9659     -0.00000
     67       8.1778     -0.00000
     68       8.2203     -0.00000
     69       8.3039     -0.00000
     70       8.3327     -0.00000
     71       8.5361     -0.00000
     72       8.6343     -0.00000
     73       8.9671     -0.00000
     74       9.0616     -0.00000
     75       9.1356     -0.00000
     76       9.2577     -0.00000
     77       9.3197     -0.00000
     78       9.3964     -0.00000
     79       9.4680     -0.00000
     80       9.6366      0.00000
     81       9.7365      0.00000
     82       9.8161      0.00000
     83       9.8430      0.00000
     84      10.0906      0.00000
     85      10.1791      0.00000
     86      10.2022      0.00000
     87      10.2930      0.00000
     88      10.4586      0.00000
     89      10.6992      0.00000
     90      10.7690      0.00000
     91      10.9031      0.00000
     92      10.9932      0.00000
     93      11.0107      0.00000
     94      11.1726      0.00000
     95      11.3591      0.00000
     96      11.4570      0.00000
     97      11.5556      0.00000
     98      11.6329      0.00000
     99      11.7125      0.00000
    100      11.9560      0.00000
    101      12.1416      0.00000
    102      12.4752      0.00000
    103      12.5425      0.00000
    104      13.0242      0.00000
    105      13.2712      0.00000
    106      14.6546      0.00000
    107      15.0978      0.00000
    108      15.6980      0.00000
    109      16.1141      0.00000
    110      16.3835      0.00000
    111      16.7946      0.00000
    112      16.9668      0.00000
    113      17.3599      0.00000
    114      17.4477      0.00000
    115      17.6690      0.00000
    116      17.9215      0.00000
    117      18.1442      0.00000
    118      18.4626      0.00000
    119      18.9109      0.00000
    120      19.0353      0.00000
    121      19.3523      0.00000
    122      19.4421      0.00000
    123      19.5807      0.00000
    124      19.7954      0.00000
    125      20.3383      0.00000
    126      20.3906      0.00000
    127      20.4082      0.00000
    128      20.4492      0.00000
    129      20.5141      0.00000
    130      20.5869      0.00000
    131      20.6366      0.00000
    132      20.8321      0.00000
    133      21.1565      0.00000
    134      21.4341      0.00000
    135      21.6698      0.00000
    136      22.0051      0.00000
    137      22.0640      0.00000
    138      22.3961      0.00000
    139      22.4293      0.00000
    140      22.6783      0.00000
    141      22.7923      0.00000
    142      22.9603      0.00000
    143      23.0348      0.00000
    144      23.1012      0.00000
    145      23.1479      0.00000
    146      23.5829      0.00000
    147      23.7847      0.00000
    148      23.8193      0.00000
    149      24.1122      0.00000
    150      24.5800      0.00000
    151      24.6952      0.00000
    152      24.8593      0.00000
    153      25.0576      0.00000
    154      25.1938      0.00000
    155      25.3304      0.00000
    156      25.5078      0.00000
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    273      42.0646      0.00000
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    443      63.0482      0.00000
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    447      63.5684      0.00000
    448      63.8271      0.00000
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    450      63.9246      0.00000
    451      64.1112      0.00000
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    454      64.4672      0.00000
    455      64.5020      0.00000
    456      64.6703      0.00000
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    459      65.0071      0.00000
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    478      68.0309      0.00000
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    480      68.3441      0.00000
    481      68.6004      0.00000
    482      68.7412      0.00000
    483      69.0050      0.00000
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    485      69.4932      0.00000
    486      69.6994      0.00000
    487      70.1507      0.00000
    488      70.3939      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.184   0.006  -0.007  -0.009   0.003  -7.410   0.006  -0.007
  0.006  -7.204   0.008   0.001  -0.002   0.006  -7.430   0.008
 -0.007   0.008  -7.229   0.005   0.004  -0.007   0.008  -7.455
 -0.009   0.001   0.005  -7.203   0.006  -0.009   0.001   0.004
  0.003  -0.002   0.004   0.006  -7.210   0.003  -0.002   0.004
 -7.410   0.006  -0.007  -0.009   0.003  -7.626   0.006  -0.007
  0.006  -7.430   0.008   0.001  -0.002   0.006  -7.646   0.008
 -0.007   0.008  -7.455   0.004   0.004  -0.007   0.008  -7.671
 -0.009   0.001   0.004  -7.429   0.005  -0.009   0.001   0.004
  0.003  -0.002   0.004   0.005  -7.436   0.003  -0.002   0.004
 -0.003   0.003   0.010  -0.005   0.001  -0.003   0.003   0.010
 -0.005   0.008   0.020  -0.009   0.003  -0.005   0.007   0.020
  0.026   0.007   0.015  -0.012   0.021   0.026   0.008   0.015
 -0.012  -0.021  -0.008   0.026   0.002  -0.012  -0.021  -0.008
 -0.025  -0.012  -0.004   0.011   0.008  -0.026  -0.012  -0.004
  0.036   0.012   0.020  -0.014   0.030   0.036   0.012   0.021
 -0.014  -0.028  -0.007   0.035   0.002  -0.015  -0.028  -0.007
 -0.034  -0.014  -0.008   0.015   0.013  -0.034  -0.015  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.319   0.249   0.125  -0.497  -0.148  -3.065  -0.180  -0.205   0.411   0.180  -0.107  -0.010  -0.053   0.009   0.026   0.009
  0.249   2.534  -0.322  -0.284   0.404  -0.180  -3.356   0.443   0.214  -0.497  -0.053  -0.018  -0.097   0.038  -0.011   0.014
  0.125  -0.322   2.423  -0.099   0.070  -0.188   0.426  -3.488   0.061  -0.115  -0.076  -0.003  -0.030  -0.087   0.033   0.001
 -0.497  -0.284  -0.099   2.044  -0.048   0.404   0.217   0.067  -2.802   0.033   0.174   0.009  -0.034  -0.102  -0.128  -0.000
 -0.148   0.404   0.070  -0.048   2.408   0.182  -0.483  -0.113   0.026  -3.473   0.045  -0.005  -0.043   0.007  -0.081   0.001
 -3.065  -0.180  -0.188   0.404   0.182   4.954   0.110   0.251  -0.467  -0.183   0.015   0.001   0.029   0.002  -0.075   0.004
 -0.180  -3.356   0.426   0.217  -0.483   0.110   5.258  -0.481  -0.196   0.587  -0.190   0.014   0.097  -0.085  -0.010  -0.010
 -0.205   0.443  -3.488   0.067  -0.113   0.251  -0.481   5.257  -0.011   0.182  -0.027   0.008   0.021   0.100  -0.020   0.003
  0.411   0.214   0.061  -2.802   0.026  -0.467  -0.196  -0.011   4.599  -0.019  -0.179  -0.011  -0.028   0.166   0.211  -0.002
  0.180  -0.497  -0.115   0.033  -3.473  -0.183   0.587   0.182  -0.019   5.264  -0.114   0.005  -0.022   0.027   0.130   0.009
 -0.107  -0.053  -0.076   0.174   0.045   0.015  -0.190  -0.027  -0.179  -0.114   1.989  -0.091  -0.046   0.065   0.045  -0.001
 -0.010  -0.018  -0.003   0.009  -0.005   0.001   0.014   0.008  -0.011   0.005  -0.091   0.006   0.004  -0.003  -0.002  -0.000
 -0.053  -0.097  -0.030  -0.034  -0.043   0.029   0.097   0.021  -0.028  -0.022  -0.046   0.004   0.269   0.005  -0.006  -0.030
  0.009   0.038  -0.087  -0.102   0.007   0.002  -0.085   0.100   0.166   0.027   0.065  -0.003   0.005   0.253   0.014  -0.001
  0.026  -0.011   0.033  -0.128  -0.081  -0.075  -0.010  -0.020   0.211   0.130   0.045  -0.002  -0.006   0.014   0.247  -0.000
  0.009   0.014   0.001  -0.000   0.001   0.004  -0.010   0.003  -0.002   0.009  -0.001  -0.000  -0.030  -0.001  -0.000   0.004
 -0.005  -0.004   0.014   0.014  -0.002  -0.005   0.002  -0.019  -0.012  -0.001  -0.004   0.000  -0.001  -0.028  -0.001  -0.000
 -0.003  -0.002  -0.005   0.018   0.008  -0.002  -0.003   0.004  -0.021  -0.015   0.001   0.000   0.000  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.635E+02 -.982E+01 0.120E+02   -.641E+02 0.112E+02 -.115E+02   -.705E+00 0.869E+00 -.881E-03   -.128E-02 -.364E-02 -.255E-02
   0.218E+02 0.395E+02 -.615E+01   -.214E+02 -.426E+02 0.351E+01   -.453E+00 0.164E+01 0.181E+01   -.164E-02 0.223E-04 -.138E-02
   -.536E+02 0.892E+01 0.253E+01   0.532E+02 -.960E+01 -.321E+01   0.158E+01 -.390E+00 0.149E+01   0.839E-03 0.258E-02 0.270E-02
   -.728E+02 -.234E+02 0.896E+01   0.739E+02 0.243E+02 -.986E+01   -.132E+01 0.682E-01 -.286E+01   -.117E-02 0.250E-02 0.258E-02
   -.309E+02 -.124E+02 0.128E+02   0.349E+02 0.131E+02 -.100E+02   -.186E+01 -.463E+00 -.190E+01   0.197E-03 0.146E-01 0.380E-02
   0.994E+01 -.263E+02 -.294E+02   -.981E+01 0.269E+02 0.324E+02   -.198E-01 -.557E+00 -.596E+00   -.532E-04 0.932E-02 -.473E-03
   0.941E+01 0.249E+02 0.672E+01   -.585E+01 -.241E+02 -.567E+01   -.218E+01 -.118E+01 -.135E+01   -.258E-02 -.774E-02 -.100E-02
   0.453E+01 0.226E+02 -.715E+01   -.573E+01 -.231E+02 0.695E+01   0.133E+01 0.437E+00 -.537E+00   -.592E-03 -.654E-02 0.176E-03
   0.181E+02 0.192E+01 -.821E+01   -.177E+02 -.193E+01 0.759E+01   -.110E+01 -.199E+01 0.943E+00   0.253E-03 0.279E-02 0.110E-03
   0.615E+02 0.468E+01 0.148E+02   -.604E+02 -.512E+01 -.159E+02   -.609E+00 -.461E+00 0.117E+01   0.279E-03 -.296E-02 0.185E-02
   -.455E+02 -.953E+01 -.320E+01   0.458E+02 0.934E+01 0.417E+01   -.467E-01 0.102E+01 -.179E+00   -.509E-03 -.170E-02 -.253E-02
   0.674E+02 0.106E+01 0.230E+02   -.683E+02 -.873E+00 -.232E+02   -.632E+00 0.201E+00 -.166E+01   -.132E-03 0.274E-02 0.350E-02
   -.402E+02 -.167E+02 -.313E+01   0.410E+02 0.165E+02 0.339E+01   -.125E+01 0.756E+00 0.686E+00   0.151E-02 0.231E-02 -.233E-02
   -.330E+02 0.215E+02 -.119E+02   0.314E+02 -.214E+02 0.114E+02   0.884E+00 0.344E+00 0.125E+00   0.101E-02 -.463E-02 -.192E-03
   -.225E+02 -.143E+02 -.413E+01   0.225E+02 0.142E+02 0.432E+01   -.521E+00 0.318E+00 0.746E-01   0.112E-02 -.596E-02 0.171E-02
   0.488E+02 -.132E+02 -.442E+01   -.494E+02 0.131E+02 0.550E+01   0.520E+00 -.117E+00 -.144E+00   0.115E-03 0.518E-02 -.322E-02
 -----------------------------------------------------------------------------------------------
   0.638E+01 -.505E+00 0.293E+01   0.000E+00 -.604E-13 -.160E-13   -.638E+01 0.491E+00 -.293E+01   -.263E-02 0.894E-02 0.275E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.61546      1.61159      5.46810        -1.310784      2.221814      0.469966
      6.01880      4.35863      6.22011        -0.076574     -1.487683     -0.832315
      1.73286      4.60153      1.65372         1.166399     -1.068867      0.808022
      2.72884      0.20555      2.66601        -0.208345      1.014279     -3.751509
      0.39280      0.03885      0.31240         2.106167      0.246313      0.849623
      0.24382      6.45814      3.30983         0.102797      0.063084      2.407343
      6.41244      3.24913      3.67212         1.374241     -0.367976     -0.304528
      3.62146      3.20171      6.45702         0.133005      0.006317     -0.733147
      3.73524      0.10665      0.26550        -0.654950     -1.994524      0.323754
      5.05688      1.70778      2.16091         0.466926     -0.898733      0.104578
      2.18391      1.23225      4.89930         0.265256      0.827620      0.793563
      5.08428      4.76165      2.10827        -1.531639      0.393833     -1.862741
      1.93307      4.54988      4.94648        -0.511280      0.533493      0.946306
      3.03990      3.02810      3.12128        -0.791368      0.511203     -0.416875
      1.14332      2.32262      0.99200        -0.513145      0.255955      0.267816
      4.34429      5.58680      4.40981        -0.015197     -0.261114      0.933261
 -----------------------------------------------------------------------------------
    total drift:                                0.001510     -0.004987      0.003116


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.00320368 eV

  energy  without entropy=     -176.01376439  energy(sigma->0) =     -176.00672391
 
 d Force = 0.4982259E-01[ 0.385E-01, 0.612E-01]  d Energy = 0.4998982E-01-0.167E-03
 d Force = 0.1031852E+01[ 0.886E+00, 0.118E+01]  d Ewald  = 0.1031921E+01-0.687E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9894

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.003204  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.676510 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.969
     LOOP+:  cpu time    3.34: real time    3.35


----------------------------------------- Iteration   36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: real time    1.29
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.33

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4639759E-01  (-0.7873963E-04)
 number of electron     112.0000058 magnetization 
 augmentation part       25.2381450 magnetization 

 Broyden mixing:
  rms(total) = 0.29043E-02    rms(broyden)= 0.28970E-02
  rms(prec ) = 0.32606E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6588.14985147
  -Hartree energ DENC   =      -893.77777429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.93077637
  PAW double counting   =     15328.64095561   -14476.10070670
  entropy T*S    EENTRO =         0.01245519
  eigenvalues    EBANDS =      -256.07503348
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.04960104 eV

  energy without entropy =     -176.06205623  energy(sigma->0) =     -176.05375277


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3391132E-03  (-0.4064035E-03)
 number of electron     112.0000058 magnetization 
 augmentation part       25.2379460 magnetization 

 Broyden mixing:
  rms(total) = 0.20704E-02    rms(broyden)= 0.20670E-02
  rms(prec ) = 0.24395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0947
  1.0947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6588.14985147
  -Hartree energ DENC   =      -893.76982767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.93130295
  PAW double counting   =     15328.37624716   -14475.83666156
  entropy T*S    EENTRO =         0.01249139
  eigenvalues    EBANDS =      -256.08216552
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.04994015 eV

  energy without entropy =     -176.06243154  energy(sigma->0) =     -176.05410395


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.62: real time    0.62

 eigenvalue-minimisations  :   827
 total energy-change (2. order) : 0.4902662E-05  (-0.7506981E-05)
 number of electron     112.0000058 magnetization 
 augmentation part       25.2379460 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6588.14985147
  -Hartree energ DENC   =      -893.77969604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.93065486
  PAW double counting   =     15328.33591637   -14475.79575185
  entropy T*S    EENTRO =         0.01248480
  eigenvalues    EBANDS =      -256.07351266
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.04993525 eV

  energy without entropy =     -176.06242005  energy(sigma->0) =     -176.05409685


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3895       2 -36.3567       3 -36.9420       4 -36.4673       5 -33.7204
       6 -33.7908       7 -33.6562       8 -34.1042       9 -34.6201      10 -34.6285
      11 -34.6341      12 -34.5053      13 -39.2844      14 -38.8369      15 -38.7175
      16 -38.6507
 
 
 
 E-fermi :   6.7619     XC(G=0): -12.6552     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4746      2.00000
      2     -24.4153      2.00000
      3     -24.4055      2.00000
      4     -24.3522      2.00000
      5     -24.2914      2.00000
      6     -24.2736      2.00000
      7     -24.1954      2.00000
      8     -24.1504      2.00000
      9     -24.1172      2.00000
     10     -24.0110      2.00000
     11     -23.9728      2.00000
     12     -23.9399      2.00000
     13      -1.3755      2.00000
     14       1.2037      2.00000
     15       1.4031      2.00000
     16       1.5372      2.00000
     17       1.7353      2.00000
     18       1.7841      2.00000
     19       1.8744      2.00000
     20       2.0853      2.00000
     21       2.2360      2.00000
     22       2.4043      2.00000
     23       2.4924      2.00000
     24       2.5728      2.00000
     25       2.7180      2.00000
     26       2.9481      2.00000
     27       3.0079      2.00000
     28       3.0571      2.00000
     29       3.2146      2.00000
     30       3.3576      2.00000
     31       3.4146      2.00000
     32       3.5796      2.00000
     33       3.6192      2.00000
     34       3.6580      2.00000
     35       3.7287      2.00000
     36       3.9205      2.00000
     37       3.9867      2.00000
     38       4.0724      2.00000
     39       4.2330      2.00000
     40       4.2862      2.00000
     41       4.4645      2.00000
     42       4.5741      2.00000
     43       4.6966      2.00000
     44       4.7303      2.00000
     45       4.8592      2.00000
     46       5.0149      2.00000
     47       5.1930      2.00000
     48       5.4513      2.00000
     49       5.4809      2.00000
     50       5.5065      2.00000
     51       5.5704      2.00000
     52       5.6670      2.00000
     53       5.8491      2.00000
     54       6.1165      2.00000
     55       6.2216      2.00000
     56       6.4140      2.00002
     57       6.8377      0.05809
     58       6.9137     -0.05811
     59       7.2682     -0.00000
     60       7.3412     -0.00000
     61       7.4369     -0.00000
     62       7.5710     -0.00000
     63       7.6517     -0.00000
     64       7.7616     -0.00000
     65       7.9010     -0.00000
     66       7.9738     -0.00000
     67       8.1810     -0.00000
     68       8.2106     -0.00000
     69       8.3203     -0.00000
     70       8.3341     -0.00000
     71       8.5388     -0.00000
     72       8.6372     -0.00000
     73       8.9631     -0.00000
     74       9.0461     -0.00000
     75       9.1356     -0.00000
     76       9.2562     -0.00000
     77       9.3133     -0.00000
     78       9.4048     -0.00000
     79       9.4634     -0.00000
     80       9.6302      0.00000
     81       9.7303      0.00000
     82       9.8193      0.00000
     83       9.8433      0.00000
     84      10.0926      0.00000
     85      10.1777      0.00000
     86      10.2134      0.00000
     87      10.2995      0.00000
     88      10.4574      0.00000
     89      10.6884      0.00000
     90      10.7615      0.00000
     91      10.8980      0.00000
     92      10.9789      0.00000
     93      10.9970      0.00000
     94      11.1753      0.00000
     95      11.3613      0.00000
     96      11.4554      0.00000
     97      11.5367      0.00000
     98      11.6442      0.00000
     99      11.7104      0.00000
    100      11.9502      0.00000
    101      12.1487      0.00000
    102      12.4863      0.00000
    103      12.5548      0.00000
    104      13.0180      0.00000
    105      13.2827      0.00000
    106      14.6531      0.00000
    107      15.0781      0.00000
    108      15.6867      0.00000
    109      16.1152      0.00000
    110      16.3966      0.00000
    111      16.7899      0.00000
    112      16.9603      0.00000
    113      17.3566      0.00000
    114      17.4484      0.00000
    115      17.6846      0.00000
    116      17.9316      0.00000
    117      18.1372      0.00000
    118      18.4709      0.00000
    119      18.9153      0.00000
    120      19.0401      0.00000
    121      19.3562      0.00000
    122      19.4358      0.00000
    123      19.5753      0.00000
    124      19.8143      0.00000
    125      20.3362      0.00000
    126      20.3905      0.00000
    127      20.4099      0.00000
    128      20.4744      0.00000
    129      20.5177      0.00000
    130      20.5739      0.00000
    131      20.6468      0.00000
    132      20.8284      0.00000
    133      21.1610      0.00000
    134      21.4459      0.00000
    135      21.6752      0.00000
    136      22.0226      0.00000
    137      22.0380      0.00000
    138      22.3937      0.00000
    139      22.4518      0.00000
    140      22.6803      0.00000
    141      22.7908      0.00000
    142      22.9577      0.00000
    143      23.0228      0.00000
    144      23.1098      0.00000
    145      23.1605      0.00000
    146      23.5760      0.00000
    147      23.7796      0.00000
    148      23.8200      0.00000
    149      24.1034      0.00000
    150      24.5681      0.00000
    151      24.7312      0.00000
    152      24.8635      0.00000
    153      25.0722      0.00000
    154      25.1999      0.00000
    155      25.3359      0.00000
    156      25.4912      0.00000
    157      25.6898      0.00000
    158      25.9007      0.00000
    159      26.0596      0.00000
    160      26.1891      0.00000
    161      26.2812      0.00000
    162      26.6289      0.00000
    163      27.0215      0.00000
    164      27.1486      0.00000
    165      27.2121      0.00000
    166      27.5652      0.00000
    167      27.8727      0.00000
    168      28.0773      0.00000
    169      28.2232      0.00000
    170      28.4610      0.00000
    171      28.5859      0.00000
    172      28.6753      0.00000
    173      28.8669      0.00000
    174      29.0492      0.00000
    175      29.2643      0.00000
    176      29.5211      0.00000
    177      29.5997      0.00000
    178      29.9839      0.00000
    179      30.0521      0.00000
    180      30.2966      0.00000
    181      30.4033      0.00000
    182      30.6248      0.00000
    183      30.9693      0.00000
    184      31.3216      0.00000
    185      31.4402      0.00000
    186      31.4970      0.00000
    187      31.6121      0.00000
    188      31.6851      0.00000
    189      32.0394      0.00000
    190      32.1582      0.00000
    191      32.3193      0.00000
    192      32.5947      0.00000
    193      32.8016      0.00000
    194      32.8915      0.00000
    195      32.9758      0.00000
    196      33.0969      0.00000
    197      33.2669      0.00000
    198      33.3331      0.00000
    199      33.4460      0.00000
    200      33.5797      0.00000
    201      33.8358      0.00000
    202      33.9117      0.00000
    203      33.9946      0.00000
    204      34.1555      0.00000
    205      34.2873      0.00000
    206      34.4423      0.00000
    207      34.4669      0.00000
    208      34.5722      0.00000
    209      34.6328      0.00000
    210      34.8201      0.00000
    211      34.9181      0.00000
    212      35.1710      0.00000
    213      35.3702      0.00000
    214      35.5285      0.00000
    215      35.5738      0.00000
    216      35.7471      0.00000
    217      35.8839      0.00000
    218      36.0143      0.00000
    219      36.2045      0.00000
    220      36.4257      0.00000
    221      36.6664      0.00000
    222      36.7978      0.00000
    223      36.9300      0.00000
    224      37.0235      0.00000
    225      37.0850      0.00000
    226      37.4010      0.00000
    227      37.4652      0.00000
    228      37.7235      0.00000
    229      37.8556      0.00000
    230      37.8874      0.00000
    231      37.9609      0.00000
    232      38.2058      0.00000
    233      38.3933      0.00000
    234      38.4886      0.00000
    235      38.5369      0.00000
    236      38.7433      0.00000
    237      38.8302      0.00000
    238      38.9458      0.00000
    239      39.1184      0.00000
    240      39.2094      0.00000
    241      39.3302      0.00000
    242      39.5335      0.00000
    243      39.5995      0.00000
    244      39.7867      0.00000
    245      39.9923      0.00000
    246      40.1873      0.00000
    247      40.3085      0.00000
    248      40.4256      0.00000
    249      40.6312      0.00000
    250      40.7065      0.00000
    251      40.8573      0.00000
    252      40.9622      0.00000
    253      41.0127      0.00000
    254      41.0660      0.00000
    255      41.1109      0.00000
    256      41.2375      0.00000
    257      41.2985      0.00000
    258      41.3607      0.00000
    259      41.4606      0.00000
    260      41.5009      0.00000
    261      41.6365      0.00000
    262      41.6825      0.00000
    263      41.7124      0.00000
    264      41.7534      0.00000
    265      41.7553      0.00000
    266      41.8060      0.00000
    267      41.8222      0.00000
    268      41.8711      0.00000
    269      41.9234      0.00000
    270      41.9337      0.00000
    271      41.9750      0.00000
    272      42.0241      0.00000
    273      42.0566      0.00000
    274      42.0949      0.00000
    275      42.1091      0.00000
    276      42.1309      0.00000
    277      42.2162      0.00000
    278      42.2460      0.00000
    279      42.2567      0.00000
    280      42.2814      0.00000
    281      42.3103      0.00000
    282      42.3278      0.00000
    283      42.3556      0.00000
    284      42.4209      0.00000
    285      42.4405      0.00000
    286      42.4620      0.00000
    287      42.4924      0.00000
    288      42.5008      0.00000
    289      42.6083      0.00000
    290      42.6487      0.00000
    291      42.8081      0.00000
    292      42.9260      0.00000
    293      43.1033      0.00000
    294      43.1749      0.00000
    295      43.3894      0.00000
    296      43.4813      0.00000
    297      43.6066      0.00000
    298      43.7578      0.00000
    299      43.8379      0.00000
    300      44.1478      0.00000
    301      44.3158      0.00000
    302      44.4324      0.00000
    303      44.5756      0.00000
    304      44.7672      0.00000
    305      44.9484      0.00000
    306      45.1816      0.00000
    307      45.2568      0.00000
    308      45.6640      0.00000
    309      45.7689      0.00000
    310      45.9542      0.00000
    311      45.9916      0.00000
    312      46.1249      0.00000
    313      46.4073      0.00000
    314      46.5248      0.00000
    315      46.5769      0.00000
    316      46.7212      0.00000
    317      46.8111      0.00000
    318      46.9676      0.00000
    319      47.0419      0.00000
    320      47.1361      0.00000
    321      47.1641      0.00000
    322      47.2760      0.00000
    323      47.3004      0.00000
    324      47.3626      0.00000
    325      47.4275      0.00000
    326      47.5317      0.00000
    327      47.5902      0.00000
    328      47.6689      0.00000
    329      47.6946      0.00000
    330      47.7418      0.00000
    331      47.7925      0.00000
    332      47.8323      0.00000
    333      47.9537      0.00000
    334      48.0254      0.00000
    335      48.2800      0.00000
    336      48.3910      0.00000
    337      48.4662      0.00000
    338      48.5203      0.00000
    339      48.7231      0.00000
    340      48.8457      0.00000
    341      49.0422      0.00000
    342      49.1460      0.00000
    343      49.1843      0.00000
    344      49.4421      0.00000
    345      49.5027      0.00000
    346      49.8223      0.00000
    347      50.0151      0.00000
    348      50.1312      0.00000
    349      50.2351      0.00000
    350      50.3446      0.00000
    351      50.4824      0.00000
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    360      51.9072      0.00000
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    368      52.9453      0.00000
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    390      56.0502      0.00000
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    394      56.6634      0.00000
    395      56.7474      0.00000
    396      56.7801      0.00000
    397      56.9672      0.00000
    398      57.1564      0.00000
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    400      57.4534      0.00000
    401      57.4990      0.00000
    402      57.5999      0.00000
    403      57.7457      0.00000
    404      57.8457      0.00000
    405      57.8746      0.00000
    406      58.0793      0.00000
    407      58.2285      0.00000
    408      58.2883      0.00000
    409      58.5142      0.00000
    410      58.7237      0.00000
    411      58.8642      0.00000
    412      58.9046      0.00000
    413      59.0341      0.00000
    414      59.1531      0.00000
    415      59.3222      0.00000
    416      59.3878      0.00000
    417      59.4662      0.00000
    418      59.6364      0.00000
    419      59.7679      0.00000
    420      59.9159      0.00000
    421      59.9742      0.00000
    422      60.3533      0.00000
    423      60.4964      0.00000
    424      60.6026      0.00000
    425      60.7654      0.00000
    426      60.8667      0.00000
    427      61.0146      0.00000
    428      61.1244      0.00000
    429      61.2612      0.00000
    430      61.3424      0.00000
    431      61.5408      0.00000
    432      61.5920      0.00000
    433      61.7688      0.00000
    434      61.8572      0.00000
    435      61.9215      0.00000
    436      62.1579      0.00000
    437      62.1787      0.00000
    438      62.4143      0.00000
    439      62.4407      0.00000
    440      62.6161      0.00000
    441      62.8249      0.00000
    442      62.9913      0.00000
    443      63.0645      0.00000
    444      63.1912      0.00000
    445      63.2396      0.00000
    446      63.4175      0.00000
    447      63.5882      0.00000
    448      63.8180      0.00000
    449      63.8503      0.00000
    450      63.9196      0.00000
    451      64.1168      0.00000
    452      64.1483      0.00000
    453      64.2691      0.00000
    454      64.4700      0.00000
    455      64.5026      0.00000
    456      64.6594      0.00000
    457      64.8297      0.00000
    458      64.9053      0.00000
    459      65.0242      0.00000
    460      65.1108      0.00000
    461      65.3434      0.00000
    462      65.3864      0.00000
    463      65.4974      0.00000
    464      65.6584      0.00000
    465      65.8391      0.00000
    466      65.9986      0.00000
    467      66.2136      0.00000
    468      66.2999      0.00000
    469      66.4526      0.00000
    470      66.5752      0.00000
    471      66.7421      0.00000
    472      66.9663      0.00000
    473      67.0075      0.00000
    474      67.2147      0.00000
    475      67.4573      0.00000
    476      67.7282      0.00000
    477      67.7917      0.00000
    478      68.0145      0.00000
    479      68.1401      0.00000
    480      68.3399      0.00000
    481      68.6098      0.00000
    482      68.7164      0.00000
    483      69.0106      0.00000
    484      69.3752      0.00000
    485      69.5313      0.00000
    486      69.7611      0.00000
    487      70.1757      0.00000
    488      70.3247      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.183   0.006  -0.008  -0.008   0.003  -7.409   0.006  -0.008
  0.006  -7.203   0.008   0.001  -0.002   0.006  -7.429   0.008
 -0.008   0.008  -7.228   0.004   0.004  -0.008   0.008  -7.454
 -0.008   0.001   0.004  -7.203   0.005  -0.008   0.001   0.004
  0.003  -0.002   0.004   0.005  -7.209   0.003  -0.002   0.004
 -7.409   0.006  -0.008  -0.008   0.003  -7.625   0.006  -0.008
  0.006  -7.429   0.008   0.001  -0.002   0.006  -7.645   0.008
 -0.008   0.008  -7.454   0.004   0.004  -0.008   0.008  -7.670
 -0.008   0.001   0.004  -7.429   0.005  -0.008   0.001   0.004
  0.003  -0.002   0.004   0.005  -7.436   0.003  -0.002   0.004
 -0.003   0.003   0.010  -0.005   0.001  -0.003   0.002   0.010
 -0.006   0.007   0.020  -0.010   0.003  -0.006   0.007   0.020
  0.027   0.005   0.013  -0.012   0.018   0.027   0.006   0.014
 -0.012  -0.017  -0.010   0.027   0.002  -0.012  -0.018  -0.010
 -0.022  -0.012  -0.005   0.009   0.009  -0.023  -0.012  -0.005
  0.037   0.010   0.018  -0.014   0.026   0.037   0.010   0.019
 -0.014  -0.024  -0.009   0.037   0.002  -0.014  -0.024  -0.009
 -0.030  -0.014  -0.008   0.013   0.014  -0.030  -0.014  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.310   0.225   0.116  -0.495  -0.145  -3.057  -0.156  -0.200   0.413   0.179  -0.111  -0.009  -0.053   0.008   0.021   0.009
  0.225   2.551  -0.329  -0.259   0.414  -0.154  -3.377   0.447   0.186  -0.507  -0.051  -0.018  -0.096   0.033  -0.012   0.014
  0.116  -0.329   2.432  -0.103   0.076  -0.182   0.429  -3.499   0.061  -0.122  -0.080  -0.002  -0.025  -0.086   0.033   0.001
 -0.495  -0.259  -0.103   2.037  -0.048   0.407   0.190   0.068  -2.801   0.034   0.179   0.009  -0.037  -0.103  -0.126  -0.000
 -0.145   0.414   0.076  -0.048   2.394   0.182  -0.492  -0.120   0.026  -3.459   0.045  -0.005  -0.038   0.007  -0.082   0.001
 -3.057  -0.154  -0.182   0.407   0.182   4.942   0.088   0.244  -0.470  -0.182   0.021  -0.000   0.032   0.004  -0.070   0.004
 -0.156  -3.377   0.429   0.190  -0.492   0.088   5.286  -0.485  -0.166   0.598  -0.193   0.014   0.098  -0.078  -0.008  -0.011
 -0.200   0.447  -3.499   0.068  -0.120   0.244  -0.485   5.271  -0.010   0.191  -0.021   0.008   0.016   0.099  -0.021   0.003
  0.413   0.186   0.061  -2.801   0.026  -0.470  -0.166  -0.010   4.603  -0.022  -0.179  -0.010  -0.027   0.170   0.211  -0.002
  0.179  -0.507  -0.122   0.034  -3.459  -0.182   0.598   0.191  -0.022   5.251  -0.117   0.005  -0.030   0.026   0.134   0.009
 -0.111  -0.051  -0.080   0.179   0.045   0.021  -0.193  -0.021  -0.179  -0.117   1.989  -0.091  -0.044   0.067   0.046  -0.000
 -0.009  -0.018  -0.002   0.009  -0.005  -0.000   0.014   0.008  -0.010   0.005  -0.091   0.006   0.003  -0.003  -0.002  -0.000
 -0.053  -0.096  -0.025  -0.037  -0.038   0.032   0.098   0.016  -0.027  -0.030  -0.044   0.003   0.270   0.005  -0.006  -0.030
  0.008   0.033  -0.086  -0.103   0.007   0.004  -0.078   0.099   0.170   0.026   0.067  -0.003   0.005   0.253   0.015  -0.001
  0.021  -0.012   0.033  -0.126  -0.082  -0.070  -0.008  -0.021   0.211   0.134   0.046  -0.002  -0.006   0.015   0.248  -0.000
  0.009   0.014   0.001  -0.000   0.001   0.004  -0.011   0.003  -0.002   0.009  -0.000  -0.000  -0.030  -0.001  -0.000   0.004
 -0.004  -0.004   0.014   0.014  -0.002  -0.005   0.003  -0.020  -0.012  -0.001  -0.004   0.000  -0.002  -0.028  -0.001  -0.000
 -0.003  -0.002  -0.005   0.018   0.008  -0.002  -0.004   0.004  -0.022  -0.015   0.000   0.000   0.000  -0.001  -0.028  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.635E+02 -.796E+01 0.112E+02   -.641E+02 0.915E+01 -.106E+02   -.783E+00 0.782E+00 -.116E+00   -.248E-02 0.355E-02 -.971E-03
   0.212E+02 0.372E+02 -.546E+01   -.208E+02 -.402E+02 0.285E+01   -.413E+00 0.173E+01 0.188E+01   -.449E-02 -.610E-02 -.247E-03
   -.529E+02 0.593E+01 0.213E+01   0.524E+02 -.631E+01 -.283E+01   0.147E+01 -.381E+00 0.143E+01   -.588E-03 -.832E-02 -.111E-02
   -.722E+02 -.212E+02 0.875E+01   0.733E+02 0.220E+02 -.972E+01   -.128E+01 0.121E-01 -.279E+01   0.172E-02 0.415E-02 -.108E-03
   -.320E+02 -.103E+02 0.164E+02   0.360E+02 0.110E+02 -.137E+02   -.185E+01 -.455E+00 -.192E+01   -.843E-02 0.178E-01 0.252E-02
   0.962E+01 -.213E+02 -.329E+02   -.939E+01 0.218E+02 0.360E+02   -.783E-01 -.543E+00 -.588E+00   -.135E-01 0.115E-01 -.558E-03
   0.105E+02 0.201E+02 0.647E+01   -.696E+01 -.191E+02 -.565E+01   -.219E+01 -.119E+01 -.122E+01   -.634E-02 -.122E-01 -.288E-02
   0.491E+01 0.227E+02 -.568E+01   -.616E+01 -.231E+02 0.543E+01   0.139E+01 0.482E+00 -.492E+00   0.293E-02 -.101E-01 0.202E-02
   0.186E+02 0.243E+01 -.718E+01   -.181E+02 -.244E+01 0.658E+01   -.116E+01 -.205E+01 0.880E+00   0.372E-02 0.414E-02 -.183E-02
   0.626E+02 0.350E+01 0.147E+02   -.615E+02 -.386E+01 -.158E+02   -.641E+00 -.358E+00 0.119E+01   0.307E-02 0.365E-02 0.281E-04
   -.450E+02 -.811E+01 -.458E+01   0.453E+02 0.791E+01 0.559E+01   -.565E-01 0.107E+01 -.112E+00   -.402E-03 0.503E-02 0.268E-02
   0.665E+02 0.720E+00 0.216E+02   -.674E+02 -.502E+00 -.217E+02   -.573E+00 0.216E+00 -.159E+01   0.974E-03 -.365E-02 0.120E-02
   -.399E+02 -.182E+02 -.288E+01   0.407E+02 0.179E+02 0.316E+01   -.125E+01 0.751E+00 0.640E+00   0.115E-02 -.587E-02 0.592E-03
   -.342E+02 0.206E+02 -.129E+02   0.327E+02 -.205E+02 0.125E+02   0.869E+00 0.365E+00 0.144E+00   0.312E-02 -.149E-02 -.100E-02
   -.231E+02 -.137E+02 -.227E+01   0.230E+02 0.135E+02 0.240E+01   -.269E+00 0.265E+00 0.819E-01   -.171E-02 -.732E-03 0.320E-03
   0.483E+02 -.131E+02 -.450E+01   -.488E+02 0.130E+02 0.550E+01   0.460E+00 -.932E-01 -.181E+00   0.459E-02 -.170E-03 0.102E-02
 -----------------------------------------------------------------------------------------------
   0.637E+01 -.606E+00 0.276E+01   0.213E-13 0.711E-14 -.178E-14   -.635E+01 0.600E+00 -.276E+01   -.167E-01 0.120E-02 0.167E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.62673      1.61938      5.47026        -1.373110      1.977565      0.500967
      6.02093      4.35327      6.21638        -0.001555     -1.310194     -0.721357
      1.74290      4.59244      1.65908         1.027521     -0.769737      0.728651
      2.73000      0.22011      2.66894        -0.199112      0.746462     -3.771087
      0.39456      0.03614      0.31931         2.082393      0.262665      0.721699
      0.24089      0.00304      3.30125         0.138594     -0.087237      2.531034
      6.41261      3.23976      3.67007         1.327354     -0.209547     -0.392897
      3.62164      3.20558      6.45909         0.138315      0.001921     -0.739267
      3.73731      0.11167      0.26673        -0.699801     -2.059979      0.280170
      5.05461      1.69568      2.15755         0.431022     -0.711837      0.088386
      2.18864      1.23682      4.89738         0.216408      0.864362      0.901920
      5.08085      4.75620      2.10435        -1.475022      0.430620     -1.733361
      1.93050      4.54887      4.94441        -0.486420      0.483969      0.915128
      3.03763      3.02708      3.12045        -0.714484      0.496566     -0.331697
      1.13377      2.32914      0.99723        -0.353649      0.081747      0.207600
      4.34515      5.58632      4.41264        -0.057912     -0.202555      0.818153
 -----------------------------------------------------------------------------------
    total drift:                                0.000544     -0.005210      0.004045


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.04993525 eV

  energy  without entropy=     -176.06242005  energy(sigma->0) =     -176.05409685
 
 d Force = 0.4659384E-01[ 0.345E-01, 0.587E-01]  d Energy = 0.4673158E-01-0.138E-03
 d Force = 0.9254217E+00[ 0.778E+00, 0.107E+01]  d Ewald  = 0.9254872E+00-0.655E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9901

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.049935  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.723241 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.968
     LOOP+:  cpu time    3.37: real time    3.38


----------------------------------------- Iteration   37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.27: real time    1.27
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4060354E-01  (-0.1378941E-03)
 number of electron     112.0000071 magnetization 
 augmentation part       25.2370725 magnetization 

 Broyden mixing:
  rms(total) = 0.32270E-02    rms(broyden)= 0.31932E-02
  rms(prec ) = 0.49594E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6588.95536591
  -Hartree energ DENC   =      -892.84831461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.94709540
  PAW double counting   =     15320.67059271   -14468.15257762
  entropy T*S    EENTRO =         0.01334698
  eigenvalues    EBANDS =      -256.20226032
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.09054370 eV

  energy without entropy =     -176.10389068  energy(sigma->0) =     -176.09499269


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3620178E-03  (-0.4321939E-03)
 number of electron     112.0000071 magnetization 
 augmentation part       25.2368373 magnetization 

 Broyden mixing:
  rms(total) = 0.28059E-02    rms(broyden)= 0.28012E-02
  rms(prec ) = 0.46300E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5869
  0.5869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6588.95536591
  -Hartree energ DENC   =      -892.86262640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.94684002
  PAW double counting   =     15320.80739165   -14468.28903274
  entropy T*S    EENTRO =         0.01334884
  eigenvalues    EBANDS =      -256.18891160
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.09090571 eV

  energy without entropy =     -176.10425456  energy(sigma->0) =     -176.09535533


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.64

 eigenvalue-minimisations  :   830
 total energy-change (2. order) : 0.1202553E-04  (-0.9972887E-05)
 number of electron     112.0000071 magnetization 
 augmentation part       25.2368373 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6588.95536591
  -Hartree energ DENC   =      -892.85644643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.94725930
  PAW double counting   =     15320.84510266   -14468.32712797
  entropy T*S    EENTRO =         0.01334912
  eigenvalues    EBANDS =      -256.19427632
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.09089369 eV

  energy without entropy =     -176.10424281  energy(sigma->0) =     -176.09534339


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3878       2 -36.3490       3 -36.9478       4 -36.4602       5 -33.7309
       6 -33.7938       7 -33.6615       8 -34.1083       9 -34.6200      10 -34.6001
      11 -34.6360      12 -34.5179      13 -39.2827      14 -38.8290      15 -38.7147
      16 -38.6593
 
 
 
 E-fermi :   6.7662     XC(G=0): -12.6551     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4777      2.00000
      2     -24.4208      2.00000
      3     -24.4115      2.00000
      4     -24.3575      2.00000
      5     -24.2956      2.00000
      6     -24.2760      2.00000
      7     -24.1979      2.00000
      8     -24.1547      2.00000
      9     -24.1203      2.00000
     10     -24.0179      2.00000
     11     -23.9754      2.00000
     12     -23.9416      2.00000
     13      -1.3750      2.00000
     14       1.2008      2.00000
     15       1.4049      2.00000
     16       1.5399      2.00000
     17       1.7351      2.00000
     18       1.7856      2.00000
     19       1.8764      2.00000
     20       2.0906      2.00000
     21       2.2355      2.00000
     22       2.4125      2.00000
     23       2.4950      2.00000
     24       2.5671      2.00000
     25       2.7174      2.00000
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    488      70.2676      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.182   0.006  -0.009  -0.008   0.003  -7.409   0.006  -0.009
  0.006  -7.203   0.008   0.002  -0.003   0.006  -7.429   0.008
 -0.009   0.008  -7.228   0.004   0.004  -0.009   0.008  -7.454
 -0.008   0.002   0.004  -7.202   0.005  -0.008   0.002   0.004
  0.003  -0.003   0.004   0.005  -7.209   0.003  -0.003   0.004
 -7.409   0.006  -0.009  -0.008   0.003  -7.625   0.006  -0.009
  0.006  -7.429   0.008   0.002  -0.003   0.006  -7.644   0.008
 -0.009   0.008  -7.454   0.004   0.004  -0.009   0.008  -7.669
 -0.008   0.002   0.004  -7.428   0.005  -0.008   0.002   0.004
  0.003  -0.003   0.004   0.005  -7.435   0.003  -0.003   0.004
 -0.004   0.002   0.010  -0.005   0.001  -0.004   0.002   0.010
 -0.007   0.007   0.020  -0.010   0.003  -0.007   0.006   0.020
  0.027   0.003   0.012  -0.012   0.015   0.028   0.003   0.012
 -0.012  -0.014  -0.012   0.028   0.002  -0.012  -0.014  -0.013
 -0.019  -0.012  -0.005   0.007   0.009  -0.019  -0.012  -0.005
  0.038   0.007   0.016  -0.014   0.022   0.038   0.007   0.017
 -0.014  -0.019  -0.012   0.038   0.002  -0.014  -0.019  -0.012
 -0.025  -0.014  -0.008   0.011   0.015  -0.025  -0.014  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.300   0.196   0.108  -0.491  -0.143  -3.047  -0.128  -0.194   0.412   0.179  -0.115  -0.008  -0.054   0.007   0.015   0.009
  0.196   2.565  -0.336  -0.232   0.421  -0.126  -3.397   0.451   0.157  -0.514  -0.049  -0.018  -0.093   0.026  -0.014   0.014
  0.108  -0.336   2.442  -0.106   0.080  -0.176   0.432  -3.510   0.062  -0.129  -0.083  -0.002  -0.020  -0.086   0.034   0.001
 -0.491  -0.232  -0.106   2.030  -0.049   0.406   0.162   0.070  -2.800   0.035   0.183   0.008  -0.039  -0.105  -0.124   0.000
 -0.143   0.421   0.080  -0.049   2.382   0.182  -0.499  -0.127   0.027  -3.446   0.046  -0.005  -0.031   0.008  -0.084   0.001
 -3.047  -0.126  -0.176   0.406   0.182   4.929   0.061   0.237  -0.470  -0.183   0.025  -0.002   0.035   0.005  -0.063   0.003
 -0.128  -3.397   0.432   0.162  -0.499   0.061   5.313  -0.488  -0.133   0.606  -0.194   0.013   0.098  -0.071  -0.007  -0.013
 -0.194   0.451  -3.510   0.070  -0.127   0.237  -0.488   5.286  -0.011   0.199  -0.016   0.007   0.009   0.098  -0.021   0.003
  0.412   0.157   0.062  -2.800   0.027  -0.470  -0.133  -0.011   4.607  -0.026  -0.179  -0.010  -0.027   0.175   0.210  -0.002
  0.179  -0.514  -0.129   0.035  -3.446  -0.183   0.606   0.199  -0.026   5.238  -0.120   0.005  -0.039   0.025   0.137   0.009
 -0.115  -0.049  -0.083   0.183   0.046   0.025  -0.194  -0.016  -0.179  -0.120   1.989  -0.091  -0.041   0.069   0.048   0.000
 -0.008  -0.018  -0.002   0.008  -0.005  -0.002   0.013   0.007  -0.010   0.005  -0.091   0.006   0.003  -0.003  -0.002  -0.000
 -0.054  -0.093  -0.020  -0.039  -0.031   0.035   0.098   0.009  -0.027  -0.039  -0.041   0.003   0.271   0.006  -0.005  -0.030
  0.007   0.026  -0.086  -0.105   0.008   0.005  -0.071   0.098   0.175   0.025   0.069  -0.003   0.006   0.254   0.015  -0.001
  0.015  -0.014   0.034  -0.124  -0.084  -0.063  -0.007  -0.021   0.210   0.137   0.048  -0.002  -0.005   0.015   0.248  -0.000
  0.009   0.014   0.001   0.000   0.001   0.003  -0.013   0.003  -0.002   0.009   0.000  -0.000  -0.030  -0.001  -0.000   0.004
 -0.004  -0.004   0.015   0.014  -0.002  -0.005   0.004  -0.021  -0.012  -0.001  -0.005   0.000  -0.002  -0.028  -0.001  -0.000
 -0.002  -0.002  -0.005   0.018   0.009  -0.001  -0.004   0.004  -0.023  -0.015   0.000   0.000   0.000  -0.001  -0.028  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.635E+02 -.588E+01 0.104E+02   -.641E+02 0.691E+01 -.959E+01   -.858E+00 0.698E+00 -.233E+00   0.890E-03 -.476E-03 -.925E-03
   0.206E+02 0.347E+02 -.486E+01   -.202E+02 -.377E+02 0.230E+01   -.370E+00 0.181E+01 0.193E+01   0.171E-02 0.417E-02 0.119E-02
   -.521E+02 0.289E+01 0.171E+01   0.516E+02 -.299E+01 -.244E+01   0.135E+01 -.366E+00 0.136E+01   -.209E-02 0.325E-02 0.602E-03
   -.716E+02 -.190E+02 0.838E+01   0.726E+02 0.196E+02 -.942E+01   -.123E+01 -.613E-01 -.272E+01   -.941E-04 -.223E-03 -.133E-03
   -.329E+02 -.804E+01 0.199E+02   0.368E+02 0.877E+01 -.174E+02   -.185E+01 -.432E+00 -.193E+01   -.144E-02 -.147E-01 0.115E-03
   0.933E+01 -.163E+02 -.362E+02   -.901E+01 0.166E+02 0.395E+02   -.140E+00 -.519E+00 -.584E+00   0.495E-02 -.124E-02 -.530E-02
   0.116E+02 0.154E+02 0.630E+01   -.818E+01 -.143E+02 -.572E+01   -.220E+01 -.120E+01 -.106E+01   0.174E-02 0.789E-02 0.610E-03
   0.528E+01 0.227E+02 -.425E+01   -.658E+01 -.232E+02 0.395E+01   0.144E+01 0.527E+00 -.449E+00   0.109E-02 0.721E-02 -.660E-03
   0.189E+02 0.291E+01 -.611E+01   -.184E+02 -.293E+01 0.552E+01   -.121E+01 -.210E+01 0.816E+00   -.925E-03 -.253E-02 0.226E-02
   0.637E+02 0.240E+01 0.145E+02   -.626E+02 -.266E+01 -.157E+02   -.671E+00 -.255E+00 0.120E+01   0.941E-03 -.164E-02 0.122E-02
   -.447E+02 -.665E+01 -.584E+01   0.449E+02 0.644E+01 0.689E+01   -.643E-01 0.111E+01 -.473E-01   -.132E-03 -.205E-02 -.268E-02
   0.656E+02 0.303E+00 0.202E+02   -.665E+02 -.688E-01 -.203E+02   -.507E+00 0.231E+00 -.152E+01   0.209E-03 0.931E-03 -.469E-03
   -.396E+02 -.198E+02 -.262E+01   0.404E+02 0.194E+02 0.291E+01   -.124E+01 0.746E+00 0.599E+00   -.398E-03 0.784E-03 -.856E-03
   -.355E+02 0.198E+02 -.139E+02   0.341E+02 -.197E+02 0.135E+02   0.847E+00 0.391E+00 0.158E+00   -.378E-03 0.895E-03 0.171E-02
   -.236E+02 -.131E+02 -.447E+00   0.234E+02 0.128E+02 0.506E+00   -.110E-01 0.207E+00 0.980E-01   -.150E-02 -.428E-03 0.240E-03
   0.478E+02 -.130E+02 -.450E+01   -.483E+02 0.129E+02 0.542E+01   0.403E+00 -.702E-01 -.210E+00   -.414E-03 -.161E-02 -.156E-02
 -----------------------------------------------------------------------------------------------
   0.630E+01 -.718E+00 0.259E+01   0.568E-13 -.320E-13 -.888E-14   -.630E+01 0.712E+00 -.258E+01   0.417E-02 0.202E-03 -.462E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.63733      1.62790      5.47260        -1.424128      1.721161      0.539474
      6.02304      4.34743      6.21239         0.072374     -1.126337     -0.622460
      1.75327      4.58312      1.66467         0.871179     -0.456343      0.633367
      2.73108      0.23484      2.67031        -0.197863      0.474121     -3.756121
      0.39718      0.03357      0.32645         2.035158      0.286793      0.585057
      0.23805      0.01050      3.29382         0.184860     -0.244724      2.641907
      6.41333      3.23040      3.66788         1.271155     -0.054625     -0.469939
      3.62187      3.20942      6.46084         0.139256     -0.006445     -0.743075
      3.73921      0.11621      0.26801        -0.743723     -2.115794      0.229496
      5.05246      1.68355      2.15425         0.387602     -0.514892      0.069535
      2.19337      1.24153      4.89567         0.176794      0.897154      0.998609
      5.07714      4.75090      2.10010        -1.406255      0.466159     -1.602128
      1.92786      4.54798      4.94255        -0.456962      0.440420      0.885265
      3.03524      3.02618      3.11956        -0.632420      0.469559     -0.242899
      1.12424      2.33561      1.00244        -0.179490     -0.097928      0.156929
      4.34599      5.58581      4.41562        -0.096799     -0.143965      0.704204
 -----------------------------------------------------------------------------------
    total drift:                                0.000737     -0.005687      0.007220


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.09089369 eV

  energy  without entropy=     -176.10424281  energy(sigma->0) =     -176.09534339
 
 d Force = 0.4086133E-01[ 0.283E-01, 0.535E-01]  d Energy = 0.4095844E-01-0.971E-04
 d Force = 0.8054507E+00[ 0.657E+00, 0.954E+00]  d Ewald  = 0.8055144E+00-0.637E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9913

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.090894  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.764200 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.969
     LOOP+:  cpu time    3.37: real time    3.39


----------------------------------------- Iteration   38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: real time    1.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3293470E-01  (-0.2523019E-03)
 number of electron     112.0000073 magnetization 
 augmentation part       25.2366658 magnetization 

 Broyden mixing:
  rms(total) = 0.52318E-02    rms(broyden)= 0.51987E-02
  rms(prec ) = 0.80773E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6589.63148778
  -Hartree energ DENC   =      -892.04137942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96458692
  PAW double counting   =     15314.27080034   -14461.77779308
  entropy T*S    EENTRO =         0.01279422
  eigenvalues    EBANDS =      -256.32331826
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.12384042 eV

  energy without entropy =     -176.13663464  energy(sigma->0) =     -176.12810516


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5247007E-02  (-0.4772440E-03)
 number of electron     112.0000074 magnetization 
 augmentation part       25.2366243 magnetization 

 Broyden mixing:
  rms(total) = 0.99694E-02    rms(broyden)= 0.98416E-02
  rms(prec ) = 0.14943E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3487
  0.3487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6589.63148778
  -Hartree energ DENC   =      -892.06890989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96447678
  PAW double counting   =     15314.21520808   -14461.72124958
  entropy T*S    EENTRO =         0.00667240
  eigenvalues    EBANDS =      -256.29597435
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.12908742 eV

  energy without entropy =     -176.13575982  energy(sigma->0) =     -176.13131156


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: real time    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.65: real time    0.65

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3153221E-04  (-0.1120866E-04)
 number of electron     112.0000074 magnetization 
 augmentation part       25.2366243 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6589.63148778
  -Hartree energ DENC   =      -892.05909928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96484895
  PAW double counting   =     15314.20339260   -14461.70999362
  entropy T*S    EENTRO =         0.00666561
  eigenvalues    EBANDS =      -256.30487800
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.12911896 eV

  energy without entropy =     -176.13578457  energy(sigma->0) =     -176.13134083


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3847       2 -36.3456       3 -36.9472       4 -36.4536       5 -33.7424
       6 -33.8004       7 -33.6612       8 -34.1104       9 -34.6182      10 -34.5706
      11 -34.6420      12 -34.5301      13 -39.2804      14 -38.8193      15 -38.7139
      16 -38.6710
 
 
 
 E-fermi :   6.4915     XC(G=0): -12.6550     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4797      2.00000
      2     -24.4289      2.00000
      3     -24.4153      2.00000
      4     -24.3612      2.00000
      5     -24.3010      2.00000
      6     -24.2795      2.00000
      7     -24.2020      2.00000
      8     -24.1590      2.00000
      9     -24.1188      2.00000
     10     -24.0214      2.00000
     11     -23.9778      2.00000
     12     -23.9420      2.00000
     13      -1.3743      2.00000
     14       1.1982      2.00000
     15       1.4071      2.00000
     16       1.5424      2.00000
     17       1.7345      2.00000
     18       1.7873      2.00000
     19       1.8787      2.00000
     20       2.0965      2.00000
     21       2.2350      2.00000
     22       2.4179      2.00000
     23       2.4967      2.00000
     24       2.5634      2.00000
     25       2.7171      2.00000
     26       2.9694      2.00000
     27       3.0251      2.00000
     28       3.0404      2.00000
     29       3.2191      2.00000
     30       3.3810      2.00000
     31       3.3958      2.00000
     32       3.5594      2.00000
     33       3.6107      2.00000
     34       3.6506      2.00000
     35       3.7072      2.00000
     36       3.9199      2.00000
     37       3.9712      2.00000
     38       4.0825      2.00000
     39       4.2368      2.00000
     40       4.2863      2.00000
     41       4.4616      2.00000
     42       4.5509      2.00000
     43       4.6917      2.00000
     44       4.7319      2.00000
     45       4.8621      2.00000
     46       5.0114      2.00000
     47       5.1741      2.00000
     48       5.4461      2.00000
     49       5.4623      2.00000
     50       5.5092      2.00000
     51       5.5912      2.00000
     52       5.6636      2.00000
     53       5.8709      2.00000
     54       6.1026      2.00000
     55       6.2435      2.00360
     56       6.4053      1.99642
     57       6.8412     -0.00002
     58       6.8737     -0.00000
     59       7.2709     -0.00000
     60       7.3734     -0.00000
     61       7.4767     -0.00000
     62       7.5606     -0.00000
     63       7.6640     -0.00000
     64       7.7598     -0.00000
     65       7.9238     -0.00000
     66       7.9953     -0.00000
     67       8.1772     -0.00000
     68       8.1948     -0.00000
     69       8.3339     -0.00000
     70       8.3637     -0.00000
     71       8.5409     -0.00000
     72       8.6408     -0.00000
     73       8.9516     -0.00000
     74       9.0101     -0.00000
     75       9.1383     -0.00000
     76       9.2498     -0.00000
     77       9.3042     -0.00000
     78       9.4328      0.00000
     79       9.4545      0.00000
     80       9.6124      0.00000
     81       9.7137      0.00000
     82       9.8122      0.00000
     83       9.8628      0.00000
     84      10.0937      0.00000
     85      10.1755      0.00000
     86      10.2448      0.00000
     87      10.3105      0.00000
     88      10.4553      0.00000
     89      10.6699      0.00000
     90      10.7449      0.00000
     91      10.8842      0.00000
     92      10.9418      0.00000
     93      10.9843      0.00000
     94      11.1838      0.00000
     95      11.3625      0.00000
     96      11.4526      0.00000
     97      11.5069      0.00000
     98      11.6634      0.00000
     99      11.7092      0.00000
    100      11.9435      0.00000
    101      12.1633      0.00000
    102      12.5084      0.00000
    103      12.5866      0.00000
    104      13.0020      0.00000
    105      13.3041      0.00000
    106      14.6553      0.00000
    107      15.0367      0.00000
    108      15.6638      0.00000
    109      16.1132      0.00000
    110      16.4172      0.00000
    111      16.7801      0.00000
    112      16.9474      0.00000
    113      17.3441      0.00000
    114      17.4549      0.00000
    115      17.7160      0.00000
    116      17.9589      0.00000
    117      18.1205      0.00000
    118      18.4884      0.00000
    119      18.9130      0.00000
    120      19.0581      0.00000
    121      19.3692      0.00000
    122      19.4278      0.00000
    123      19.5597      0.00000
    124      19.8553      0.00000
    125      20.3307      0.00000
    126      20.3851      0.00000
    127      20.4120      0.00000
    128      20.5176      0.00000
    129      20.5321      0.00000
    130      20.5455      0.00000
    131      20.6781      0.00000
    132      20.8133      0.00000
    133      21.1723      0.00000
    134      21.4642      0.00000
    135      21.6835      0.00000
    136      21.9624      0.00000
    137      22.0816      0.00000
    138      22.3837      0.00000
    139      22.4870      0.00000
    140      22.6891      0.00000
    141      22.7901      0.00000
    142      22.9613      0.00000
    143      22.9972      0.00000
    144      23.1353      0.00000
    145      23.1922      0.00000
    146      23.5583      0.00000
    147      23.7523      0.00000
    148      23.8518      0.00000
    149      24.0831      0.00000
    150      24.5316      0.00000
    151      24.8132      0.00000
    152      24.8751      0.00000
    153      25.0874      0.00000
    154      25.2119      0.00000
    155      25.3477      0.00000
    156      25.4683      0.00000
    157      25.6463      0.00000
    158      25.8772      0.00000
    159      26.0310      0.00000
    160      26.1514      0.00000
    161      26.2931      0.00000
    162      26.5895      0.00000
    163      27.0307      0.00000
    164      27.0991      0.00000
    165      27.2144      0.00000
    166      27.5721      0.00000
    167      27.8870      0.00000
    168      28.0727      0.00000
    169      28.2271      0.00000
    170      28.4875      0.00000
    171      28.5995      0.00000
    172      28.6591      0.00000
    173      28.8966      0.00000
    174      29.0508      0.00000
    175      29.2026      0.00000
    176      29.4835      0.00000
    177      29.6185      0.00000
    178      29.9493      0.00000
    179      30.0627      0.00000
    180      30.3242      0.00000
    181      30.4201      0.00000
    182      30.6176      0.00000
    183      30.9569      0.00000
    184      31.3483      0.00000
    185      31.4550      0.00000
    186      31.5101      0.00000
    187      31.5948      0.00000
    188      31.7457      0.00000
    189      32.0465      0.00000
    190      32.1541      0.00000
    191      32.3345      0.00000
    192      32.5267      0.00000
    193      32.8275      0.00000
    194      32.8781      0.00000
    195      32.9600      0.00000
    196      33.0713      0.00000
    197      33.2603      0.00000
    198      33.3198      0.00000
    199      33.4874      0.00000
    200      33.5719      0.00000
    201      33.8462      0.00000
    202      33.9324      0.00000
    203      33.9580      0.00000
    204      34.1670      0.00000
    205      34.3113      0.00000
    206      34.4520      0.00000
    207      34.4867      0.00000
    208      34.5740      0.00000
    209      34.6446      0.00000
    210      34.8452      0.00000
    211      34.9056      0.00000
    212      35.1855      0.00000
    213      35.3716      0.00000
    214      35.4844      0.00000
    215      35.5584      0.00000
    216      35.7949      0.00000
    217      35.8783      0.00000
    218      36.0081      0.00000
    219      36.2114      0.00000
    220      36.4096      0.00000
    221      36.6358      0.00000
    222      36.7741      0.00000
    223      36.9323      0.00000
    224      37.0308      0.00000
    225      37.1147      0.00000
    226      37.4187      0.00000
    227      37.4383      0.00000
    228      37.6951      0.00000
    229      37.8668      0.00000
    230      37.9290      0.00000
    231      37.9895      0.00000
    232      38.2212      0.00000
    233      38.3979      0.00000
    234      38.5079      0.00000
    235      38.5189      0.00000
    236      38.7013      0.00000
    237      38.8174      0.00000
    238      38.9604      0.00000
    239      39.1066      0.00000
    240      39.2152      0.00000
    241      39.3668      0.00000
    242      39.5018      0.00000
    243      39.6038      0.00000
    244      39.8001      0.00000
    245      39.9973      0.00000
    246      40.2196      0.00000
    247      40.3219      0.00000
    248      40.4621      0.00000
    249      40.6624      0.00000
    250      40.7136      0.00000
    251      40.8741      0.00000
    252      40.9418      0.00000
    253      41.0302      0.00000
    254      41.0598      0.00000
    255      41.1232      0.00000
    256      41.2287      0.00000
    257      41.3048      0.00000
    258      41.3385      0.00000
    259      41.4670      0.00000
    260      41.5141      0.00000
    261      41.6358      0.00000
    262      41.6736      0.00000
    263      41.7155      0.00000
    264      41.7467      0.00000
    265      41.7531      0.00000
    266      41.8020      0.00000
    267      41.8201      0.00000
    268      41.8594      0.00000
    269      41.9157      0.00000
    270      41.9255      0.00000
    271      41.9577      0.00000
    272      42.0156      0.00000
    273      42.0396      0.00000
    274      42.0802      0.00000
    275      42.0929      0.00000
    276      42.1382      0.00000
    277      42.2246      0.00000
    278      42.2490      0.00000
    279      42.2570      0.00000
    280      42.2808      0.00000
    281      42.3077      0.00000
    282      42.3108      0.00000
    283      42.3438      0.00000
    284      42.4056      0.00000
    285      42.4389      0.00000
    286      42.4752      0.00000
    287      42.4937      0.00000
    288      42.5007      0.00000
    289      42.6065      0.00000
    290      42.6554      0.00000
    291      42.7889      0.00000
    292      42.9102      0.00000
    293      43.1052      0.00000
    294      43.1771      0.00000
    295      43.3778      0.00000
    296      43.4425      0.00000
    297      43.5983      0.00000
    298      43.7411      0.00000
    299      43.8525      0.00000
    300      44.1395      0.00000
    301      44.2300      0.00000
    302      44.4715      0.00000
    303      44.5464      0.00000
    304      44.7981      0.00000
    305      44.9305      0.00000
    306      45.1489      0.00000
    307      45.2464      0.00000
    308      45.7190      0.00000
    309      45.7920      0.00000
    310      45.9640      0.00000
    311      46.0134      0.00000
    312      46.1301      0.00000
    313      46.4056      0.00000
    314      46.4557      0.00000
    315      46.6041      0.00000
    316      46.7299      0.00000
    317      46.7977      0.00000
    318      46.9658      0.00000
    319      47.0281      0.00000
    320      47.1439      0.00000
    321      47.1936      0.00000
    322      47.2702      0.00000
    323      47.3359      0.00000
    324      47.3575      0.00000
    325      47.4041      0.00000
    326      47.5166      0.00000
    327      47.5986      0.00000
    328      47.6666      0.00000
    329      47.6815      0.00000
    330      47.7510      0.00000
    331      47.7960      0.00000
    332      47.8639      0.00000
    333      47.9577      0.00000
    334      48.0500      0.00000
    335      48.3219      0.00000
    336      48.3840      0.00000
    337      48.4875      0.00000
    338      48.5339      0.00000
    339      48.6886      0.00000
    340      48.9037      0.00000
    341      49.0178      0.00000
    342      49.1339      0.00000
    343      49.2160      0.00000
    344      49.4116      0.00000
    345      49.5487      0.00000
    346      49.7986      0.00000
    347      50.0425      0.00000
    348      50.1641      0.00000
    349      50.2568      0.00000
    350      50.3295      0.00000
    351      50.4347      0.00000
    352      50.5601      0.00000
    353      50.6497      0.00000
    354      50.7851      0.00000
    355      51.1141      0.00000
    356      51.3421      0.00000
    357      51.4388      0.00000
    358      51.5272      0.00000
    359      51.7833      0.00000
    360      51.8603      0.00000
    361      52.0424      0.00000
    362      52.2159      0.00000
    363      52.3887      0.00000
    364      52.5001      0.00000
    365      52.6735      0.00000
    366      52.8240      0.00000
    367      52.8984      0.00000
    368      52.9222      0.00000
    369      53.1563      0.00000
    370      53.1945      0.00000
    371      53.4061      0.00000
    372      53.6095      0.00000
    373      53.6272      0.00000
    374      53.7921      0.00000
    375      53.9119      0.00000
    376      54.0461      0.00000
    377      54.2514      0.00000
    378      54.2771      0.00000
    379      54.3944      0.00000
    380      54.6033      0.00000
    381      54.7315      0.00000
    382      54.7395      0.00000
    383      54.8734      0.00000
    384      55.1966      0.00000
    385      55.3315      0.00000
    386      55.4220      0.00000
    387      55.5066      0.00000
    388      55.6702      0.00000
    389      55.9184      0.00000
    390      55.9922      0.00000
    391      56.0767      0.00000
    392      56.3806      0.00000
    393      56.5301      0.00000
    394      56.6540      0.00000
    395      56.7621      0.00000
    396      56.7889      0.00000
    397      56.9937      0.00000
    398      57.1424      0.00000
    399      57.3251      0.00000
    400      57.4462      0.00000
    401      57.5187      0.00000
    402      57.6295      0.00000
    403      57.7744      0.00000
    404      57.8354      0.00000
    405      57.9039      0.00000
    406      58.0380      0.00000
    407      58.2700      0.00000
    408      58.3247      0.00000
    409      58.5186      0.00000
    410      58.6766      0.00000
    411      58.8651      0.00000
    412      58.8831      0.00000
    413      59.0369      0.00000
    414      59.1627      0.00000
    415      59.3506      0.00000
    416      59.4100      0.00000
    417      59.4814      0.00000
    418      59.6181      0.00000
    419      59.8124      0.00000
    420      59.9133      0.00000
    421      59.9638      0.00000
    422      60.3738      0.00000
    423      60.4956      0.00000
    424      60.5639      0.00000
    425      60.7836      0.00000
    426      60.8705      0.00000
    427      61.0260      0.00000
    428      61.1196      0.00000
    429      61.2139      0.00000
    430      61.2823      0.00000
    431      61.5199      0.00000
    432      61.5796      0.00000
    433      61.6985      0.00000
    434      61.8831      0.00000
    435      61.9686      0.00000
    436      62.1292      0.00000
    437      62.1963      0.00000
    438      62.3700      0.00000
    439      62.4361      0.00000
    440      62.6079      0.00000
    441      62.8256      0.00000
    442      62.9989      0.00000
    443      63.1092      0.00000
    444      63.2235      0.00000
    445      63.2541      0.00000
    446      63.4707      0.00000
    447      63.6337      0.00000
    448      63.7774      0.00000
    449      63.8549      0.00000
    450      63.9502      0.00000
    451      64.1151      0.00000
    452      64.1366      0.00000
    453      64.2670      0.00000
    454      64.4941      0.00000
    455      64.5029      0.00000
    456      64.6480      0.00000
    457      64.8326      0.00000
    458      64.8843      0.00000
    459      65.0494      0.00000
    460      65.1092      0.00000
    461      65.3355      0.00000
    462      65.3922      0.00000
    463      65.4771      0.00000
    464      65.6377      0.00000
    465      65.8884      0.00000
    466      65.9937      0.00000
    467      66.2274      0.00000
    468      66.2722      0.00000
    469      66.4387      0.00000
    470      66.5384      0.00000
    471      66.7785      0.00000
    472      66.8775      0.00000
    473      66.9714      0.00000
    474      67.1556      0.00000
    475      67.4917      0.00000
    476      67.7222      0.00000
    477      67.7527      0.00000
    478      67.9897      0.00000
    479      68.0883      0.00000
    480      68.3276      0.00000
    481      68.6182      0.00000
    482      68.7097      0.00000
    483      69.0120      0.00000
    484      69.3668      0.00000
    485      69.5533      0.00000
    486      69.8110      0.00000
    487      69.8393      0.00000
    488      70.1530      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.182   0.007  -0.010  -0.007   0.003  -7.408   0.006  -0.010
  0.007  -7.202   0.008   0.002  -0.003   0.006  -7.428   0.008
 -0.010   0.008  -7.227   0.004   0.004  -0.010   0.008  -7.453
 -0.007   0.002   0.004  -7.201   0.005  -0.007   0.002   0.004
  0.003  -0.003   0.004   0.005  -7.208   0.003  -0.003   0.004
 -7.408   0.006  -0.010  -0.007   0.003  -7.624   0.006  -0.010
  0.006  -7.428   0.008   0.002  -0.003   0.006  -7.643   0.008
 -0.010   0.008  -7.453   0.004   0.004  -0.010   0.008  -7.668
 -0.007   0.002   0.004  -7.427   0.005  -0.007   0.002   0.004
  0.003  -0.003   0.004   0.005  -7.434   0.003  -0.003   0.004
 -0.004   0.002   0.010  -0.005   0.001  -0.004   0.002   0.010
 -0.007   0.007   0.020  -0.010   0.002  -0.007   0.006   0.020
  0.028   0.001   0.010  -0.011   0.012   0.028   0.001   0.011
 -0.011  -0.010  -0.015   0.029   0.002  -0.012  -0.010  -0.015
 -0.016  -0.011  -0.005   0.005   0.009  -0.016  -0.012  -0.005
  0.038   0.004   0.014  -0.014   0.018   0.039   0.004   0.015
 -0.014  -0.014  -0.015   0.039   0.002  -0.014  -0.014  -0.015
 -0.020  -0.014  -0.009   0.008   0.015  -0.021  -0.014  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.287   0.164   0.103  -0.483  -0.142  -3.035  -0.097  -0.189   0.408   0.180  -0.119  -0.006  -0.053   0.004   0.009   0.008
  0.164   2.574  -0.343  -0.205   0.427  -0.094  -3.412   0.453   0.128  -0.519  -0.049  -0.019  -0.089   0.020  -0.016   0.013
  0.103  -0.343   2.453  -0.109   0.081  -0.171   0.435  -3.520   0.064  -0.134  -0.085  -0.001  -0.015  -0.087   0.035   0.000
 -0.483  -0.205  -0.109   2.022  -0.052   0.403   0.132   0.072  -2.798   0.036   0.188   0.007  -0.041  -0.107  -0.121   0.001
 -0.142   0.427   0.081  -0.052   2.370   0.183  -0.503  -0.131   0.029  -3.429   0.045  -0.005  -0.025   0.011  -0.086   0.001
 -3.035  -0.094  -0.171   0.403   0.183   4.914   0.032   0.230  -0.467  -0.184   0.030  -0.003   0.039   0.007  -0.057   0.003
 -0.097  -3.412   0.435   0.132  -0.503   0.032   5.333  -0.490  -0.100   0.610  -0.194   0.013   0.099  -0.063  -0.006  -0.014
 -0.189   0.453  -3.520   0.072  -0.131   0.230  -0.490   5.298  -0.012   0.206  -0.010   0.007   0.003   0.097  -0.021   0.003
  0.408   0.128   0.064  -2.798   0.029  -0.467  -0.100  -0.012   4.609  -0.031  -0.180  -0.009  -0.026   0.179   0.209  -0.002
  0.180  -0.519  -0.134   0.036  -3.429  -0.184   0.610   0.206  -0.031   5.222  -0.123   0.005  -0.048   0.024   0.140   0.008
 -0.119  -0.049  -0.085   0.188   0.045   0.030  -0.194  -0.010  -0.180  -0.123   1.988  -0.091  -0.037   0.071   0.050   0.001
 -0.006  -0.019  -0.001   0.007  -0.005  -0.003   0.013   0.007  -0.009   0.005  -0.091   0.006   0.003  -0.003  -0.002  -0.000
 -0.053  -0.089  -0.015  -0.041  -0.025   0.039   0.099   0.003  -0.026  -0.048  -0.037   0.003   0.271   0.006  -0.005  -0.030
  0.004   0.020  -0.087  -0.107   0.011   0.007  -0.063   0.097   0.179   0.024   0.071  -0.003   0.006   0.255   0.015  -0.001
  0.009  -0.016   0.035  -0.121  -0.086  -0.057  -0.006  -0.021   0.209   0.140   0.050  -0.002  -0.005   0.015   0.249  -0.000
  0.008   0.013   0.000   0.001   0.001   0.003  -0.014   0.003  -0.002   0.008   0.001  -0.000  -0.030  -0.001  -0.000   0.004
 -0.003  -0.003   0.016   0.014  -0.003  -0.005   0.004  -0.022  -0.012  -0.001  -0.006   0.000  -0.002  -0.029  -0.001  -0.000
 -0.002  -0.001  -0.005   0.018   0.009  -0.000  -0.004   0.004  -0.024  -0.016   0.000   0.000   0.000  -0.001  -0.028  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.635E+02 -.356E+01 0.948E+01   -.640E+02 0.449E+01 -.856E+01   -.895E+00 0.628E+00 -.346E+00   -.362E-01 -.440E-01 0.125E-01
   0.200E+02 0.321E+02 -.439E+01   -.195E+02 -.350E+02 0.185E+01   -.361E+00 0.186E+01 0.193E+01   -.164E-01 0.625E-01 0.166E-01
   -.512E+02 -.213E+00 0.129E+01   0.506E+02 0.350E+00 -.207E+01   0.121E+01 -.356E+00 0.128E+01   0.546E-01 0.562E-01 0.166E-02
   -.710E+02 -.169E+02 0.796E+01   0.720E+02 0.172E+02 -.893E+01   -.113E+01 -.972E-01 -.268E+01   0.329E-01 -.235E-01 -.391E-01
   -.336E+02 -.565E+01 0.234E+02   0.374E+02 0.654E+01 -.210E+02   -.182E+01 -.386E+00 -.194E+01   0.158E-01 -.155E+00 -.145E-01
   0.912E+01 -.114E+02 -.394E+02   -.866E+01 0.115E+02 0.428E+02   -.225E+00 -.485E+00 -.609E+00   0.109E-01 -.115E-01 -.457E-01
   0.128E+02 0.107E+02 0.625E+01   -.951E+01 -.950E+01 -.586E+01   -.221E+01 -.121E+01 -.868E+00   0.492E-01 0.685E-01 -.313E-01
   0.576E+01 0.225E+02 -.284E+01   -.700E+01 -.233E+02 0.253E+01   0.149E+01 0.556E+00 -.403E+00   -.718E-01 0.120E+00 -.158E-01
   0.191E+02 0.340E+01 -.501E+01   -.185E+02 -.339E+01 0.441E+01   -.129E+01 -.216E+01 0.785E+00   -.310E-01 -.348E-01 0.197E-01
   0.647E+02 0.142E+01 0.144E+02   -.637E+02 -.152E+01 -.156E+02   -.717E+00 -.169E+00 0.124E+01   -.297E-01 -.326E-01 -.223E-02
   -.444E+02 -.513E+01 -.701E+01   0.445E+02 0.495E+01 0.807E+01   -.956E-01 0.112E+01 0.262E-01   0.414E-01 -.268E-01 -.338E-02
   0.646E+02 -.209E+00 0.188E+02   -.654E+02 0.424E+00 -.188E+02   -.446E+00 0.251E+00 -.147E+01   -.520E-01 0.261E-01 -.107E-01
   -.394E+02 -.213E+02 -.236E+01   0.401E+02 0.210E+02 0.265E+01   -.121E+01 0.749E+00 0.564E+00   0.629E-01 0.105E-01 0.373E-02
   -.369E+02 0.188E+02 -.150E+02   0.356E+02 -.189E+02 0.146E+02   0.837E+00 0.440E+00 0.172E+00   -.551E-02 0.387E-01 0.202E-01
   -.241E+02 -.126E+02 0.134E+01   0.238E+02 0.122E+02 -.135E+01   0.265E+00 0.159E+00 0.127E+00   0.392E-01 -.877E-02 -.408E-03
   0.473E+02 -.130E+02 -.444E+01   -.477E+02 0.129E+02 0.526E+01   0.365E+00 -.294E-01 -.239E+00   -.568E-01 -.158E-01 0.163E-02
 -----------------------------------------------------------------------------------------------
   0.624E+01 -.902E+00 0.251E+01   0.497E-13 -.533E-14 0.888E-14   -.624E+01 0.867E+00 -.242E+01   0.726E-02 0.304E-01 -.871E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.64727      1.63703      5.47513        -1.417225      1.512067      0.586293
      6.02517      4.34119      6.20820         0.105634     -0.977589     -0.589994
      1.76389      4.57370      1.67047         0.667571     -0.162415      0.503115
      2.73207      0.24963      2.67017        -0.163131      0.250755     -3.698882
      0.40063      0.03115      0.33378         1.983764      0.352862      0.445250
      0.23532      0.01778      3.28756         0.242913     -0.425772      2.727170
      6.41458      3.22109      3.66550         1.180354      0.096360     -0.507234
      3.62216      3.21321      6.46225         0.171663     -0.054040     -0.734259
      3.74094      0.12026      0.26933        -0.807317     -2.180796      0.201631
      5.05041      1.67141      2.15098         0.289747     -0.301015      0.082712
      2.19810      1.24639      4.89420         0.112596      0.908008      1.079728
      5.07316      4.74574      2.09554        -1.315546      0.492206     -1.493579
      1.92514      4.54719      4.94090        -0.451812      0.419906      0.858069
      3.03274      3.02539      3.11862        -0.512963      0.398888     -0.161979
      1.11475      2.34201      1.00765         0.021520     -0.265777      0.123573
      4.34680      5.58527      4.41872        -0.103843     -0.068574      0.582723
 -----------------------------------------------------------------------------------
    total drift:                                0.003925     -0.004925      0.004338


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.12911896 eV

  energy  without entropy=     -176.13578457  energy(sigma->0) =     -176.13134083
 
 d Force = 0.3377303E-01[ 0.214E-01, 0.461E-01]  d Energy = 0.3822527E-01-0.445E-02
 d Force = 0.6760792E+00[ 0.528E+00, 0.824E+00]  d Ewald  = 0.6761219E+00-0.427E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9928

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.129119  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.802425 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.972
     LOOP+:  cpu time    3.40: real time    3.41


----------------------------------------- Iteration   39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.25: real time    1.25
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2458780E-01  (-0.2215226E-03)
 number of electron     112.0000061 magnetization 
 augmentation part       25.2358648 magnetization 

 Broyden mixing:
  rms(total) = 0.13840E-01    rms(broyden)= 0.13325E-01
  rms(prec ) = 0.24665E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.17429559
  -Hartree energ DENC   =      -891.39375859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.98392461
  PAW double counting   =     15307.19434100   -14454.72755626
  entropy T*S    EENTRO =         0.00717208
  eigenvalues    EBANDS =      -256.40678370
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15367522 eV

  energy without entropy =     -176.16084730  energy(sigma->0) =     -176.15606591


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6693312E-03  (-0.5925404E-03)
 number of electron     112.0000061 magnetization 
 augmentation part       25.2360989 magnetization 

 Broyden mixing:
  rms(total) = 0.13026E-01    rms(broyden)= 0.12999E-01
  rms(prec ) = 0.27411E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5189
  0.5189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.17429559
  -Hartree energ DENC   =      -891.43317322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.98340875
  PAW double counting   =     15307.93980591   -14455.46706226
  entropy T*S    EENTRO =         0.00736327
  eigenvalues    EBANDS =      -256.37470438
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15434455 eV

  energy without entropy =     -176.16170782  energy(sigma->0) =     -176.15679897


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.69

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.2874593E-03  (-0.1411972E-04)
 number of electron     112.0000061 magnetization 
 augmentation part       25.2362272 magnetization 

 Broyden mixing:
  rms(total) = 0.51809E-02    rms(broyden)= 0.51749E-02
  rms(prec ) = 0.73305E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9462
  1.4550  0.4374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.17429559
  -Hartree energ DENC   =      -891.39131350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.98505815
  PAW double counting   =     15307.94665232   -14455.47564107
  entropy T*S    EENTRO =         0.00726076
  eigenvalues    EBANDS =      -256.41279232
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15405709 eV

  energy without entropy =     -176.16131785  energy(sigma->0) =     -176.15647734


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




----------------------------------------- Iteration   39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.26: real time    0.27
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.56: real time    0.57

 eigenvalue-minimisations  :   665
 total energy-change (2. order) : 0.1682067E-05  (-0.4663652E-06)
 number of electron     112.0000061 magnetization 
 augmentation part       25.2362272 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.17429559
  -Hartree energ DENC   =      -891.40109560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.98554702
  PAW double counting   =     15308.43763998   -14455.96500443
  entropy T*S    EENTRO =         0.00727069
  eigenvalues    EBANDS =      -256.40415390
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15405541 eV

  energy without entropy =     -176.16132610  energy(sigma->0) =     -176.15647897


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3722       2 -36.3469       3 -36.9471       4 -36.4530       5 -33.7536
       6 -33.7997       7 -33.6624       8 -34.1136       9 -34.6172      10 -34.5442
      11 -34.6480      12 -34.5440      13 -39.2807      14 -38.8088      15 -38.7094
      16 -38.6803
 
 
 
 E-fermi :   6.4830     XC(G=0): -12.6548     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4822      2.00000
      2     -24.4350      2.00000
      3     -24.4177      2.00000
      4     -24.3665      2.00000
      5     -24.3061      2.00000
      6     -24.2796      2.00000
      7     -24.2026      2.00000
      8     -24.1606      2.00000
      9     -24.1185      2.00000
     10     -24.0231      2.00000
     11     -23.9780      2.00000
     12     -23.9401      2.00000
     13      -1.3742      2.00000
     14       1.1947      2.00000
     15       1.4093      2.00000
     16       1.5440      2.00000
     17       1.7328      2.00000
     18       1.7875      2.00000
     19       1.8813      2.00000
     20       2.1032      2.00000
     21       2.2343      2.00000
     22       2.4214      2.00000
     23       2.4959      2.00000
     24       2.5629      2.00000
     25       2.7167      2.00000
     26       2.9782      2.00000
     27       3.0276      2.00000
     28       3.0378      2.00000
     29       3.2217      2.00000
     30       3.3885      2.00000
     31       3.3938      2.00000
     32       3.5456      2.00000
     33       3.6053      2.00000
     34       3.6427      2.00000
     35       3.7007      2.00000
     36       3.9190      2.00000
     37       3.9620      2.00000
     38       4.0882      2.00000
     39       4.2327      2.00000
     40       4.2891      2.00000
     41       4.4573      2.00000
     42       4.5407      2.00000
     43       4.6875      2.00000
     44       4.7340      2.00000
     45       4.8630      2.00000
     46       5.0114      2.00000
     47       5.1652      2.00000
     48       5.4376      2.00000
     49       5.4538      2.00000
     50       5.5139      2.00000
     51       5.6052      2.00000
     52       5.6649      2.00000
     53       5.8832      2.00000
     54       6.0960      2.00000
     55       6.2543      2.00760
     56       6.3977      1.99242
     57       6.8386     -0.00001
     58       6.8585     -0.00000
     59       7.2693     -0.00000
     60       7.3917     -0.00000
     61       7.4960     -0.00000
     62       7.5569     -0.00000
     63       7.6722     -0.00000
     64       7.7564     -0.00000
     65       7.9325     -0.00000
     66       8.0074     -0.00000
     67       8.1700     -0.00000
     68       8.1895     -0.00000
     69       8.3337     -0.00000
     70       8.3864     -0.00000
     71       8.5404     -0.00000
     72       8.6419     -0.00000
     73       8.9447     -0.00000
     74       8.9909     -0.00000
     75       9.1406     -0.00000
     76       9.2444     -0.00000
     77       9.3038     -0.00000
     78       9.4482      0.00000
     79       9.4505      0.00000
     80       9.6022      0.00000
     81       9.7049      0.00000
     82       9.8054      0.00000
     83       9.8769      0.00000
     84      10.0931      0.00000
     85      10.1740      0.00000
     86      10.2630      0.00000
     87      10.3148      0.00000
     88      10.4550      0.00000
     89      10.6621      0.00000
     90      10.7370      0.00000
     91      10.8788      0.00000
     92      10.9250      0.00000
     93      10.9801      0.00000
     94      11.1889      0.00000
     95      11.3586      0.00000
     96      11.4515      0.00000
     97      11.5003      0.00000
     98      11.6704      0.00000
     99      11.7088      0.00000
    100      11.9428      0.00000
    101      12.1704      0.00000
    102      12.5201      0.00000
    103      12.6060      0.00000
    104      12.9927      0.00000
    105      13.3127      0.00000
    106      14.6586      0.00000
    107      15.0154      0.00000
    108      15.6516      0.00000
    109      16.1098      0.00000
    110      16.4245      0.00000
    111      16.7745      0.00000
    112      16.9418      0.00000
    113      17.3378      0.00000
    114      17.4582      0.00000
    115      17.7320      0.00000
    116      17.9753      0.00000
    117      18.1112      0.00000
    118      18.4974      0.00000
    119      18.9081      0.00000
    120      19.0693      0.00000
    121      19.3772      0.00000
    122      19.4273      0.00000
    123      19.5504      0.00000
    124      19.8766      0.00000
    125      20.3279      0.00000
    126      20.3796      0.00000
    127      20.4134      0.00000
    128      20.5134      0.00000
    129      20.5307      0.00000
    130      20.5599      0.00000
    131      20.6983      0.00000
    132      20.8020      0.00000
    133      21.1786      0.00000
    134      21.4706      0.00000
    135      21.6855      0.00000
    136      21.9278      0.00000
    137      22.1074      0.00000
    138      22.3768      0.00000
    139      22.4990      0.00000
    140      22.6948      0.00000
    141      22.7933      0.00000
    142      22.9683      0.00000
    143      22.9837      0.00000
    144      23.1520      0.00000
    145      23.2091      0.00000
    146      23.5490      0.00000
    147      23.7408      0.00000
    148      23.8700      0.00000
    149      24.0735      0.00000
    150      24.5090      0.00000
    151      24.8559      0.00000
    152      24.8827      0.00000
    153      25.0852      0.00000
    154      25.2194      0.00000
    155      25.3529      0.00000
    156      25.4615      0.00000
    157      25.6257      0.00000
    158      25.8639      0.00000
    159      26.0206      0.00000
    160      26.1256      0.00000
    161      26.3021      0.00000
    162      26.5724      0.00000
    163      27.0305      0.00000
    164      27.0770      0.00000
    165      27.2219      0.00000
    166      27.5753      0.00000
    167      27.8925      0.00000
    168      28.0668      0.00000
    169      28.2237      0.00000
    170      28.5027      0.00000
    171      28.6046      0.00000
    172      28.6548      0.00000
    173      28.9127      0.00000
    174      29.0434      0.00000
    175      29.1798      0.00000
    176      29.4576      0.00000
    177      29.6338      0.00000
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    179      30.0656      0.00000
    180      30.3374      0.00000
    181      30.4278      0.00000
    182      30.6161      0.00000
    183      30.9489      0.00000
    184      31.3570      0.00000
    185      31.4621      0.00000
    186      31.5227      0.00000
    187      31.5849      0.00000
    188      31.7768      0.00000
    189      32.0511      0.00000
    190      32.1510      0.00000
    191      32.3412      0.00000
    192      32.4992      0.00000
    193      32.8332      0.00000
    194      32.8701      0.00000
    195      32.9657      0.00000
    196      33.0544      0.00000
    197      33.2578      0.00000
    198      33.3153      0.00000
    199      33.5098      0.00000
    200      33.5699      0.00000
    201      33.8506      0.00000
    202      33.9369      0.00000
    203      33.9464      0.00000
    204      34.1753      0.00000
    205      34.3279      0.00000
    206      34.4519      0.00000
    207      34.4947      0.00000
    208      34.5714      0.00000
    209      34.6575      0.00000
    210      34.8500      0.00000
    211      34.9098      0.00000
    212      35.1900      0.00000
    213      35.3750      0.00000
    214      35.4466      0.00000
    215      35.5646      0.00000
    216      35.8114      0.00000
    217      35.8757      0.00000
    218      35.9996      0.00000
    219      36.2229      0.00000
    220      36.4049      0.00000
    221      36.6163      0.00000
    222      36.7609      0.00000
    223      36.9245      0.00000
    224      37.0366      0.00000
    225      37.1351      0.00000
    226      37.4222      0.00000
    227      37.4378      0.00000
    228      37.6717      0.00000
    229      37.8783      0.00000
    230      37.9356      0.00000
    231      38.0157      0.00000
    232      38.2253      0.00000
    233      38.3984      0.00000
    234      38.5037      0.00000
    235      38.5305      0.00000
    236      38.6762      0.00000
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    238      38.9674      0.00000
    239      39.0998      0.00000
    240      39.2202      0.00000
    241      39.3849      0.00000
    242      39.4847      0.00000
    243      39.6097      0.00000
    244      39.8059      0.00000
    245      40.0002      0.00000
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    250      40.7480      0.00000
    251      40.8810      0.00000
    252      40.9211      0.00000
    253      41.0462      0.00000
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    280      42.2784      0.00000
    281      42.3005      0.00000
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    300      44.1315      0.00000
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    475      67.5071      0.00000
    476      67.7195      0.00000
    477      67.7300      0.00000
    478      67.9819      0.00000
    479      68.0597      0.00000
    480      68.3220      0.00000
    481      68.5988      0.00000
    482      68.7332      0.00000
    483      69.0103      0.00000
    484      69.3621      0.00000
    485      69.5537      0.00000
    486      69.7720      0.00000
    487      69.8293      0.00000
    488      70.0915      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.178   0.006  -0.010  -0.007   0.003  -7.404   0.006  -0.010
  0.006  -7.199   0.007   0.002  -0.003   0.006  -7.425   0.007
 -0.010   0.007  -7.223   0.004   0.003  -0.010   0.007  -7.449
 -0.007   0.002   0.004  -7.197   0.004  -0.007   0.002   0.004
  0.003  -0.003   0.003   0.004  -7.204   0.003  -0.003   0.003
 -7.404   0.006  -0.010  -0.007   0.003  -7.620   0.006  -0.010
  0.006  -7.425   0.007   0.002  -0.003   0.006  -7.641   0.007
 -0.010   0.007  -7.449   0.004   0.003  -0.010   0.007  -7.665
 -0.007   0.002   0.004  -7.423   0.004  -0.007   0.002   0.004
  0.003  -0.003   0.003   0.004  -7.430   0.003  -0.003   0.003
 -0.004   0.002   0.010  -0.005   0.001  -0.004   0.002   0.010
 -0.007   0.007   0.020  -0.010   0.001  -0.007   0.006   0.020
  0.028  -0.001   0.009  -0.011   0.009   0.028  -0.001   0.009
 -0.011  -0.006  -0.017   0.029   0.002  -0.011  -0.006  -0.017
 -0.012  -0.011  -0.005   0.003   0.009  -0.013  -0.011  -0.005
  0.038   0.001   0.012  -0.013   0.014   0.039   0.001   0.013
 -0.013  -0.009  -0.018   0.039   0.002  -0.014  -0.009  -0.018
 -0.016  -0.013  -0.008   0.005   0.015  -0.016  -0.014  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.274   0.130   0.096  -0.474  -0.140  -3.022  -0.064  -0.184   0.402   0.180  -0.124  -0.005  -0.053   0.003   0.002   0.008
  0.130   2.581  -0.348  -0.177   0.430  -0.061  -3.423   0.454   0.098  -0.520  -0.049  -0.018  -0.085   0.013  -0.017   0.013
  0.096  -0.348   2.462  -0.114   0.082  -0.166   0.436  -3.529   0.068  -0.137  -0.088  -0.001  -0.010  -0.086   0.036   0.000
 -0.474  -0.177  -0.114   2.013  -0.054   0.398   0.103   0.076  -2.795   0.039   0.193   0.006  -0.043  -0.108  -0.119   0.001
 -0.140   0.430   0.082  -0.054   2.354   0.184  -0.505  -0.134   0.031  -3.411   0.045  -0.005  -0.018   0.012  -0.087   0.001
 -3.022  -0.061  -0.166   0.398   0.184   4.898   0.000   0.223  -0.462  -0.185   0.034  -0.004   0.042   0.008  -0.050   0.003
 -0.064  -3.423   0.436   0.103  -0.505   0.000   5.350  -0.491  -0.067   0.612  -0.193   0.013   0.099  -0.054  -0.004  -0.015
 -0.184   0.454  -3.529   0.076  -0.134   0.223  -0.491   5.309  -0.016   0.210  -0.005   0.006  -0.003   0.095  -0.021   0.003
  0.402   0.098   0.068  -2.795   0.031  -0.462  -0.067  -0.016   4.610  -0.036  -0.182  -0.007  -0.025   0.183   0.208  -0.002
  0.180  -0.520  -0.137   0.039  -3.411  -0.185   0.612   0.210  -0.036   5.203  -0.126   0.005  -0.058   0.024   0.143   0.008
 -0.124  -0.049  -0.088   0.193   0.045   0.034  -0.193  -0.005  -0.182  -0.126   1.988  -0.091  -0.034   0.073   0.051   0.001
 -0.005  -0.018  -0.001   0.006  -0.005  -0.004   0.013   0.006  -0.007   0.005  -0.091   0.006   0.003  -0.003  -0.002  -0.000
 -0.053  -0.085  -0.010  -0.043  -0.018   0.042   0.099  -0.003  -0.025  -0.058  -0.034   0.003   0.271   0.007  -0.005  -0.030
  0.003   0.013  -0.086  -0.108   0.012   0.008  -0.054   0.095   0.183   0.024   0.073  -0.003   0.007   0.256   0.015  -0.001
  0.002  -0.017   0.036  -0.119  -0.087  -0.050  -0.004  -0.021   0.208   0.143   0.051  -0.002  -0.005   0.015   0.250  -0.000
  0.008   0.013   0.000   0.001   0.001   0.003  -0.015   0.003  -0.002   0.008   0.001  -0.000  -0.030  -0.001  -0.000   0.004
 -0.003  -0.003   0.016   0.014  -0.003  -0.005   0.005  -0.023  -0.012  -0.000  -0.007   0.000  -0.002  -0.029  -0.001   0.000
 -0.001  -0.001  -0.006   0.018   0.009   0.000  -0.004   0.004  -0.025  -0.016  -0.000   0.000   0.000  -0.001  -0.028  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.634E+02 -.125E+01 0.864E+01   -.638E+02 0.192E+01 -.752E+01   -.977E+00 0.560E+00 -.466E+00   -.149E-01 0.129E-01 -.133E-01
   0.194E+02 0.294E+02 -.393E+01   -.188E+02 -.321E+02 0.150E+01   -.315E+00 0.192E+01 0.195E+01   -.162E-01 -.224E-01 -.225E-01
   -.502E+02 -.317E+01 0.887E+00   0.496E+02 0.367E+01 -.172E+01   0.109E+01 -.336E+00 0.122E+01   0.201E-02 0.318E-03 0.657E-03
   -.704E+02 -.147E+02 0.728E+01   0.713E+02 0.149E+02 -.829E+01   -.106E+01 -.198E+00 -.260E+01   0.224E-01 0.216E-02 -.478E-02
   -.341E+02 -.359E+01 0.269E+02   0.378E+02 0.428E+01 -.246E+02   -.179E+01 -.355E+00 -.192E+01   -.592E-01 0.313E-01 -.504E-01
   0.900E+01 -.658E+01 -.425E+02   -.836E+01 0.641E+01 0.459E+02   -.299E+00 -.439E+00 -.632E+00   -.420E-01 0.245E-01 0.370E-01
   0.143E+02 0.636E+01 0.613E+01   -.109E+02 -.485E+01 -.606E+01   -.221E+01 -.122E+01 -.692E+00   -.492E-01 -.375E-01 0.555E-01
   0.598E+01 0.226E+02 -.149E+01   -.741E+01 -.233E+02 0.115E+01   0.152E+01 0.604E+00 -.364E+00   0.651E-01 -.248E-01 -.294E-01
   0.190E+02 0.378E+01 -.382E+01   -.185E+02 -.382E+01 0.326E+01   -.134E+01 -.220E+01 0.717E+00   0.213E-01 0.109E-01 -.925E-02
   0.657E+02 0.404E+00 0.143E+02   -.647E+02 -.454E+00 -.155E+02   -.756E+00 -.620E-01 0.125E+01   0.119E-02 0.973E-02 0.273E-02
   -.440E+02 -.366E+01 -.807E+01   0.442E+02 0.343E+01 0.913E+01   -.103E+00 0.115E+01 0.756E-01   0.321E-02 0.688E-02 0.503E-02
   0.634E+02 -.695E+00 0.173E+02   -.643E+02 0.975E+00 -.173E+02   -.369E+00 0.259E+00 -.141E+01   -.156E-02 -.112E-01 0.364E-02
   -.391E+02 -.228E+02 -.209E+01   0.399E+02 0.225E+02 0.239E+01   -.119E+01 0.750E+00 0.528E+00   -.481E-02 -.125E-01 0.129E-03
   -.384E+02 0.181E+02 -.160E+02   0.371E+02 -.182E+02 0.157E+02   0.814E+00 0.465E+00 0.171E+00   0.198E-01 -.159E-03 0.115E-01
   -.244E+02 -.122E+02 0.309E+01   0.241E+02 0.116E+02 -.315E+01   0.536E+00 0.994E-01 0.163E+00   -.223E-01 -.331E-03 -.104E-01
   0.468E+02 -.130E+02 -.432E+01   -.472E+02 0.130E+02 0.503E+01   0.307E+00 -.467E-02 -.259E+00   0.129E-01 0.429E-02 0.135E-01
 -----------------------------------------------------------------------------------------------
   0.621E+01 -.993E+00 0.228E+01   -.426E-13 -.178E-14 0.888E-14   -.615E+01 0.993E+00 -.226E+01   -.624E-01 -.600E-02 -.103E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.65657      1.64671      5.47789        -1.459737      1.240974      0.636701
      6.02732      4.33460      6.20379         0.173844     -0.776304     -0.508078
      1.77470      4.56428      1.67643         0.492093      0.169913      0.392414
      2.73298      0.26441      2.66854        -0.161337     -0.025632     -3.618958
      0.40489      0.02889      0.34124         1.900368      0.366573      0.293183
      0.23270      0.02484      3.28250         0.298511     -0.583424      2.802189
      6.41631      3.21189      3.66293         1.109804      0.258228     -0.564186
      3.62253      3.21696      0.00069         0.156437     -0.068587     -0.730514
      3.74248      0.12381      0.27068        -0.855703     -2.232977      0.147050
      5.04844      1.65929      2.14776         0.231249     -0.101563      0.070958
      2.20282      1.25141      4.89296         0.082791      0.929668      1.141162
      5.06893      4.74072      2.09070        -1.228273      0.526991     -1.361345
      1.92235      4.54649      4.93943        -0.408210      0.391484      0.823631
      3.03014      3.02469      3.11766        -0.416726      0.350637     -0.065956
      1.10533      2.34830      1.01284         0.226887     -0.444913      0.086001
      4.34758      5.58472      4.42192        -0.144293     -0.006758      0.463272
 -----------------------------------------------------------------------------------
    total drift:                               -0.002294     -0.005691      0.007523


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.15405541 eV

  energy  without entropy=     -176.16132610  energy(sigma->0) =     -176.15647897
 
 d Force = 0.2490729E-01[ 0.114E-01, 0.384E-01]  d Energy = 0.2493645E-01-0.292E-04
 d Force = 0.5427855E+00[ 0.396E+00, 0.690E+00]  d Ewald  = 0.5428078E+00-0.223E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9947

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.154055  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.827361 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.975
     LOOP+:  cpu time    3.97: real time    3.99


----------------------------------------- Iteration   40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.22: real time    1.22
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9199443E-02  (-0.1939793E-03)
 number of electron     112.0000033 magnetization 
 augmentation part       25.2359640 magnetization 

 Broyden mixing:
  rms(total) = 0.23037E-01    rms(broyden)= 0.22947E-01
  rms(prec ) = 0.41828E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.58415015
  -Hartree energ DENC   =      -890.86807046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00988942
  PAW double counting   =     15305.79695177   -14453.33845900
  entropy T*S    EENTRO =         0.01259135
  eigenvalues    EBANDS =      -256.50336110
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.16325653 eV

  energy without entropy =     -176.17584789  energy(sigma->0) =     -176.16745365


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5625223E-02  (-0.4385733E-03)
 number of electron     112.0000033 magnetization 
 augmentation part       25.2371608 magnetization 

 Broyden mixing:
  rms(total) = 0.24474E-01    rms(broyden)= 0.24441E-01
  rms(prec ) = 0.50004E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4719
  0.4719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.58415015
  -Hartree energ DENC   =      -890.69223238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01388514
  PAW double counting   =     15304.33538003   -14451.88993876
  entropy T*S    EENTRO =         0.00795196
  eigenvalues    EBANDS =      -256.66313777
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.16888176 eV

  energy without entropy =     -176.17683372  energy(sigma->0) =     -176.17153241


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




----------------------------------------- Iteration   40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.68

 eigenvalue-minimisations  :   948
 total energy-change (2. order) : 0.9989538E-03  (-0.1257894E-04)
 number of electron     112.0000033 magnetization 
 augmentation part       25.2356588 magnetization 

 Broyden mixing:
  rms(total) = 0.96148E-02    rms(broyden)= 0.96066E-02
  rms(prec ) = 0.13237E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9491
  1.4685  0.4298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.58415015
  -Hartree energ DENC   =      -890.82526650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00840369
  PAW double counting   =     15304.34375369   -14451.89364515
  entropy T*S    EENTRO =         0.00825148
  eigenvalues    EBANDS =      -256.53955294
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.16788280 eV

  energy without entropy =     -176.17613429  energy(sigma->0) =     -176.17063330


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




----------------------------------------- Iteration   40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.28: real time    0.28
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.58: real time    0.58

 eigenvalue-minimisations  :   711
 total energy-change (2. order) : 0.3968485E-04  (-0.1335535E-05)
 number of electron     112.0000033 magnetization 
 augmentation part       25.2356588 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.58415015
  -Hartree energ DENC   =      -890.82049801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00654858
  PAW double counting   =     15303.87336831   -14451.42468263
  entropy T*S    EENTRO =         0.00828458
  eigenvalues    EBANDS =      -256.54474710
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.16784312 eV

  energy without entropy =     -176.17612770  energy(sigma->0) =     -176.17060465


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3788       2 -36.3402       3 -36.9473       4 -36.4462       5 -33.7641
       6 -33.7957       7 -33.6736       8 -34.1173       9 -34.6185      10 -34.5203
      11 -34.6485      12 -34.5589      13 -39.2804      14 -38.7928      15 -38.6998
      16 -38.6892
 
 
 
 E-fermi :   6.4719     XC(G=0): -12.6545     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4854      2.00000
      2     -24.4395      2.00000
      3     -24.4207      2.00000
      4     -24.3721      2.00000
      5     -24.3103      2.00000
      6     -24.2807      2.00000
      7     -24.2018      2.00000
      8     -24.1614      2.00000
      9     -24.1262      2.00000
     10     -24.0326      2.00000
     11     -23.9817      2.00000
     12     -23.9398      2.00000
     13      -1.3733      2.00000
     14       1.1916      2.00000
     15       1.4120      2.00000
     16       1.5464      2.00000
     17       1.7319      2.00000
     18       1.7882      2.00000
     19       1.8833      2.00000
     20       2.1078      2.00000
     21       2.2346      2.00000
     22       2.4225      2.00000
     23       2.4931      2.00000
     24       2.5656      2.00000
     25       2.7164      2.00000
     26       2.9869      2.00000
     27       3.0230      2.00000
     28       3.0430      2.00000
     29       3.2236      2.00000
     30       3.3835      2.00000
     31       3.4057      2.00000
     32       3.5324      2.00000
     33       3.5988      2.00000
     34       3.6354      2.00000
     35       3.6944      2.00000
     36       3.9156      2.00000
     37       3.9533      2.00000
     38       4.0936      2.00000
     39       4.2251      2.00000
     40       4.2935      2.00000
     41       4.4530      2.00000
     42       4.5320      2.00000
     43       4.6813      2.00000
     44       4.7357      2.00000
     45       4.8659      2.00000
     46       5.0118      2.00000
     47       5.1552      2.00000
     48       5.4285      2.00000
     49       5.4453      2.00000
     50       5.5159      2.00000
     51       5.6203      2.00000
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    488      70.1264      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.180   0.006  -0.011  -0.007   0.004  -7.406   0.006  -0.011
  0.006  -7.201   0.007   0.002  -0.003   0.006  -7.427   0.007
 -0.011   0.007  -7.225   0.004   0.003  -0.011   0.007  -7.451
 -0.007   0.002   0.004  -7.199   0.003  -0.007   0.002   0.004
  0.004  -0.003   0.003   0.003  -7.206   0.004  -0.003   0.003
 -7.406   0.006  -0.011  -0.007   0.004  -7.622   0.006  -0.010
  0.006  -7.427   0.007   0.002  -0.003   0.006  -7.643   0.007
 -0.011   0.007  -7.451   0.004   0.003  -0.010   0.007  -7.667
 -0.007   0.002   0.004  -7.425   0.003  -0.007   0.002   0.004
  0.004  -0.003   0.003   0.003  -7.432   0.004  -0.003   0.003
 -0.004   0.002   0.010  -0.005   0.000  -0.004   0.002   0.010
 -0.007   0.007   0.020  -0.009   0.001  -0.007   0.006   0.020
  0.028  -0.003   0.007  -0.011   0.006   0.028  -0.003   0.008
 -0.011  -0.002  -0.019   0.029   0.002  -0.011  -0.002  -0.020
 -0.009  -0.011  -0.004   0.001   0.009  -0.009  -0.011  -0.004
  0.038  -0.002   0.010  -0.013   0.009   0.039  -0.002   0.010
 -0.013  -0.003  -0.021   0.039   0.002  -0.013  -0.003  -0.021
 -0.011  -0.013  -0.008   0.003   0.015  -0.011  -0.013  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.263   0.095   0.090  -0.463  -0.138  -3.015  -0.030  -0.179   0.394   0.180  -0.128  -0.004  -0.053   0.001  -0.005   0.008
  0.095   2.588  -0.353  -0.149   0.430  -0.026  -3.436   0.455   0.068  -0.520  -0.050  -0.018  -0.081   0.005  -0.019   0.013
  0.090  -0.353   2.474  -0.120   0.082  -0.162   0.437  -3.542   0.072  -0.139  -0.090   0.000  -0.005  -0.085   0.036  -0.000
 -0.463  -0.149  -0.120   2.008  -0.056   0.391   0.074   0.080  -2.798   0.041   0.197   0.004  -0.044  -0.110  -0.116   0.002
 -0.138   0.430   0.082  -0.056   2.341   0.184  -0.505  -0.136   0.034  -3.396   0.044  -0.005  -0.010   0.013  -0.089   0.001
 -3.015  -0.026  -0.162   0.391   0.184   4.889  -0.032   0.218  -0.454  -0.186   0.037  -0.005   0.045   0.009  -0.042   0.002
 -0.030  -3.436   0.437   0.074  -0.505  -0.032   5.368  -0.490  -0.034   0.610  -0.192   0.013   0.099  -0.045  -0.003  -0.016
 -0.179   0.455  -3.542   0.080  -0.136   0.218  -0.490   5.324  -0.020   0.212   0.000   0.006  -0.010   0.094  -0.021   0.003
  0.394   0.068   0.072  -2.798   0.034  -0.454  -0.034  -0.020   4.617  -0.042  -0.184  -0.006  -0.025   0.187   0.207  -0.003
  0.180  -0.520  -0.139   0.041  -3.396  -0.186   0.610   0.212  -0.042   5.188  -0.128   0.004  -0.068   0.024   0.146   0.008
 -0.128  -0.050  -0.090   0.197   0.044   0.037  -0.192   0.000  -0.184  -0.128   1.987  -0.091  -0.031   0.075   0.053   0.001
 -0.004  -0.018   0.000   0.004  -0.005  -0.005   0.013   0.006  -0.006   0.004  -0.091   0.006   0.002  -0.003  -0.002  -0.000
 -0.053  -0.081  -0.005  -0.044  -0.010   0.045   0.099  -0.010  -0.025  -0.068  -0.031   0.002   0.271   0.008  -0.005  -0.030
  0.001   0.005  -0.085  -0.110   0.013   0.009  -0.045   0.094   0.187   0.024   0.075  -0.003   0.008   0.257   0.016  -0.002
 -0.005  -0.019   0.036  -0.116  -0.089  -0.042  -0.003  -0.021   0.207   0.146   0.053  -0.002  -0.005   0.016   0.250  -0.000
  0.008   0.013  -0.000   0.002   0.001   0.002  -0.016   0.003  -0.003   0.008   0.001  -0.000  -0.030  -0.002  -0.000   0.004
 -0.002  -0.003   0.017   0.014  -0.003  -0.006   0.006  -0.024  -0.013  -0.000  -0.007   0.000  -0.002  -0.029  -0.001   0.000
 -0.001  -0.001  -0.006   0.018   0.009   0.001  -0.004   0.005  -0.026  -0.017  -0.001   0.000   0.000  -0.001  -0.028  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.632E+02 0.123E+01 0.773E+01   -.636E+02 -.746E+00 -.649E+01   -.106E+01 0.487E+00 -.579E+00   0.428E-01 -.667E-02 0.192E-01
   0.187E+02 0.265E+02 -.368E+01   -.182E+02 -.291E+02 0.123E+01   -.273E+00 0.198E+01 0.196E+01   0.312E-01 0.188E-01 0.457E-01
   -.491E+02 -.610E+01 0.492E+00   0.485E+02 0.695E+01 -.138E+01   0.975E+00 -.315E+00 0.116E+01   -.117E-01 -.208E-01 0.549E-02
   -.698E+02 -.126E+02 0.649E+01   0.707E+02 0.126E+02 -.749E+01   -.989E+00 -.315E+00 -.252E+01   -.433E-01 0.177E-01 0.105E-01
   -.345E+02 -.132E+01 0.300E+02   0.380E+02 0.202E+01 -.281E+02   -.177E+01 -.303E+00 -.190E+01   0.911E-01 -.910E-02 0.933E-01
   0.876E+01 -.175E+01 -.452E+02   -.811E+01 0.142E+01 0.488E+02   -.372E+00 -.393E+00 -.655E+00   0.715E-01 -.766E-02 -.769E-01
   0.156E+02 0.197E+01 0.632E+01   -.125E+02 -.365E+00 -.630E+01   -.222E+01 -.122E+01 -.502E+00   0.736E-01 0.235E-01 -.119E+00
   0.649E+01 0.226E+02 -.298E+00   -.781E+01 -.233E+02 -.169E+00   0.157E+01 0.640E+00 -.327E+00   -.102E+00 0.102E-01 0.685E-01
   0.189E+02 0.419E+01 -.266E+01   -.184E+02 -.422E+01 0.207E+01   -.138E+01 -.224E+01 0.649E+00   -.338E-01 -.561E-02 0.247E-01
   0.666E+02 -.474E+00 0.141E+02   -.656E+02 0.536E+00 -.153E+02   -.785E+00 0.438E-01 0.126E+01   0.619E-02 0.943E-03 0.269E-02
   -.438E+02 -.214E+01 -.897E+01   0.439E+02 0.190E+01 0.101E+02   -.111E+00 0.118E+01 0.121E+00   -.148E-01 0.564E-02 -.162E-01
   0.622E+02 -.129E+01 0.159E+02   -.631E+02 0.158E+01 -.157E+02   -.286E+00 0.270E+00 -.133E+01   0.932E-02 0.142E-02 -.342E-02
   -.390E+02 -.243E+02 -.182E+01   0.398E+02 0.240E+02 0.212E+01   -.117E+01 0.749E+00 0.491E+00   -.738E-02 0.802E-03 -.705E-02
   -.398E+02 0.173E+02 -.170E+02   0.388E+02 -.175E+02 0.169E+02   0.782E+00 0.505E+00 0.167E+00   -.324E-01 -.155E-01 -.286E-01
   -.248E+02 -.118E+02 0.473E+01   0.244E+02 0.112E+02 -.491E+01   0.806E+00 0.358E-01 0.197E+00   0.297E-01 -.363E-02 0.280E-01
   0.463E+02 -.131E+02 -.407E+01   -.468E+02 0.131E+02 0.473E+01   0.248E+00 0.142E-01 -.281E+00   -.967E-02 -.102E-01 -.391E-01
 -----------------------------------------------------------------------------------------------
   0.592E+01 -.112E+01 0.208E+01   -.497E-13 -.568E-13 0.249E-13   -.603E+01 0.111E+01 -.210E+01   0.100E+00 -.257E-03 0.738E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.66523      1.65684      5.48088        -1.505832      0.959817      0.683032
      6.02953      4.32773      6.19920         0.237805     -0.575105     -0.437873
      1.78566      4.55498      1.68252         0.306540      0.511336      0.273676
      2.73383      0.27910      2.66546        -0.164950     -0.311243     -3.515563
      0.40992      0.02679      0.34879         1.793267      0.390887      0.127316
      0.23023      0.03161      3.27863         0.349579     -0.735256      2.867241
      6.41851      3.20285      3.66014         1.027507      0.405116     -0.605258
      3.62295      3.22066      0.00148         0.144915     -0.089795     -0.725226
      3.74383      0.12686      0.27205        -0.885323     -2.273755      0.082712
      5.04653      1.64722      2.14457         0.176593      0.107695      0.063411
      2.20752      1.25661      4.89197         0.053179      0.947226      1.190883
      5.06446      4.73585      2.08560        -1.125785      0.560251     -1.219995
      1.91949      4.54588      4.93815        -0.359887      0.366000      0.785847
      3.02747      3.02406      3.11669        -0.314382      0.303307      0.033168
      1.09601      2.35447      1.01803         0.434936     -0.622166      0.046880
      4.34833      5.58417      4.42520        -0.181265      0.052974      0.344989
 -----------------------------------------------------------------------------------
    total drift:                               -0.013103     -0.002712     -0.004761


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.16784312 eV

  energy  without entropy=     -176.17612770  energy(sigma->0) =     -176.17060465
 
 d Force = 0.1365601E-01[-0.357E-03, 0.277E-01]  d Energy = 0.1378771E-01-0.132E-03
 d Force = 0.4098553E+00[ 0.266E+00, 0.554E+00]  d Ewald  = 0.4098546E+00 0.695E-06


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9971

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.167843  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.841149 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.981
     LOOP+:  cpu time    3.95: real time    3.97


----------------------------------------- Iteration   41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.24: real time    1.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.2259502E-02  (-0.2319100E-03)
 number of electron     111.9999999 magnetization 
 augmentation part       25.2363006 magnetization 

 Broyden mixing:
  rms(total) = 0.16385E-01    rms(broyden)= 0.16276E-01
  rms(prec ) = 0.28839E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.86644609
  -Hartree energ DENC   =      -890.32105468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02439684
  PAW double counting   =     15298.24037752   -14445.82464285
  entropy T*S    EENTRO =         0.01333994
  eigenvalues    EBANDS =      -256.71393077
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.16562330 eV

  energy without entropy =     -176.17896324  energy(sigma->0) =     -176.17006995


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1725499E-03  (-0.5927313E-03)
 number of electron     111.9999999 magnetization 
 augmentation part       25.2380711 magnetization 

 Broyden mixing:
  rms(total) = 0.14575E-01    rms(broyden)= 0.14565E-01
  rms(prec ) = 0.27370E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5723
  0.5723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.86644609
  -Hartree energ DENC   =      -890.42245718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02070655
  PAW double counting   =     15297.75923455   -14445.33895160
  entropy T*S    EENTRO =         0.01315340
  eigenvalues    EBANDS =      -256.62075285
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.16579585 eV

  energy without entropy =     -176.17894925  energy(sigma->0) =     -176.17018032


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




----------------------------------------- Iteration   41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.35: real time    0.35
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.66

 eigenvalue-minimisations  :   934
 total energy-change (2. order) : 0.2934241E-03  (-0.1332241E-04)
 number of electron     111.9999999 magnetization 
 augmentation part       25.2359292 magnetization 

 Broyden mixing:
  rms(total) = 0.61114E-02    rms(broyden)= 0.61070E-02
  rms(prec ) = 0.99102E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9231
  1.4116  0.4345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.86644609
  -Hartree energ DENC   =      -890.38417580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02440907
  PAW double counting   =     15297.16711341   -14444.74942741
  entropy T*S    EENTRO =         0.01320402
  eigenvalues    EBANDS =      -256.65249196
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.16550243 eV

  energy without entropy =     -176.17870645  energy(sigma->0) =     -176.16990377


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




----------------------------------------- Iteration   41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.27: real time    0.27
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.56: real time    0.57

 eigenvalue-minimisations  :   673
 total energy-change (2. order) : 0.4930537E-04  (-0.7239272E-06)
 number of electron     111.9999999 magnetization 
 augmentation part       25.2359292 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.86644609
  -Hartree energ DENC   =      -890.35898480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02631228
  PAW double counting   =     15298.03359099   -14445.61685491
  entropy T*S    EENTRO =         0.01315620
  eigenvalues    EBANDS =      -256.67473271
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.16545312 eV

  energy without entropy =     -176.17860933  energy(sigma->0) =     -176.16983852


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3711       2 -36.3403       3 -36.9439       4 -36.4422       5 -33.7782
       6 -33.8058       7 -33.6726       8 -34.1144       9 -34.6076      10 -34.4957
      11 -34.6576      12 -34.5735      13 -39.2710      14 -38.7801      15 -38.7031
      16 -38.6981
 
 
 
 E-fermi :   6.7384     XC(G=0): -12.6541     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4847      2.00000
      2     -24.4508      2.00000
      3     -24.4195      2.00000
      4     -24.3709      2.00000
      5     -24.3181      2.00000
      6     -24.2871      2.00000
      7     -24.2076      2.00000
      8     -24.1668      2.00000
      9     -24.1240      2.00000
     10     -24.0347      2.00000
     11     -23.9862      2.00000
     12     -23.9418      2.00000
     13      -1.3722      2.00000
     14       1.1895      2.00000
     15       1.4142      2.00000
     16       1.5482      2.00000
     17       1.7299      2.00000
     18       1.7883      2.00000
     19       1.8864      2.00000
     20       2.1131      2.00000
     21       2.2350      2.00000
     22       2.4189      2.00000
     23       2.4880      2.00000
     24       2.5713      2.00000
     25       2.7163      2.00000
     26       2.9928      2.00000
     27       3.0202      2.00000
     28       3.0481      2.00000
     29       3.2252      2.00000
     30       3.3784      2.00000
     31       3.4187      2.00000
     32       3.5172      2.00000
     33       3.5892      2.00000
     34       3.6322      2.00000
     35       3.6882      2.00000
     36       3.9100      2.00000
     37       3.9483      2.00000
     38       4.0999      2.00000
     39       4.2134      2.00000
     40       4.2993      2.00000
     41       4.4485      2.00000
     42       4.5261      2.00000
     43       4.6771      2.00000
     44       4.7367      2.00000
     45       4.8672      2.00000
     46       5.0133      2.00000
     47       5.1466      2.00000
     48       5.4208      2.00000
     49       5.4367      2.00000
     50       5.5160      2.00000
     51       5.6363      2.00000
     52       5.6760      2.00000
     53       5.9099      2.00000
     54       6.0869      2.00000
     55       6.2706      2.00000
     56       6.3793      2.00001
     57       6.8129      0.06663
     58       6.8538     -0.06664
     59       7.2673     -0.00000
     60       7.4274     -0.00000
     61       7.5072     -0.00000
     62       7.5741     -0.00000
     63       7.6932     -0.00000
     64       7.7473     -0.00000
     65       7.9452     -0.00000
     66       8.0314     -0.00000
     67       8.1534     -0.00000
     68       8.1795     -0.00000
     69       8.3302     -0.00000
     70       8.4289     -0.00000
     71       8.5342     -0.00000
     72       8.6426     -0.00000
     73       8.9324     -0.00000
     74       8.9512     -0.00000
     75       9.1453     -0.00000
     76       9.2337     -0.00000
     77       9.3034     -0.00000
     78       9.4397     -0.00000
     79       9.4816     -0.00000
     80       9.5789      0.00000
     81       9.6895      0.00000
     82       9.7940      0.00000
     83       9.9072      0.00000
     84      10.0874      0.00000
     85      10.1722      0.00000
     86      10.3032      0.00000
     87      10.3216      0.00000
     88      10.4561      0.00000
     89      10.6459      0.00000
     90      10.7237      0.00000
     91      10.8715      0.00000
     92      10.8950      0.00000
     93      10.9749      0.00000
     94      11.1971      0.00000
     95      11.3425      0.00000
     96      11.4500      0.00000
     97      11.5044      0.00000
     98      11.6808      0.00000
     99      11.7111      0.00000
    100      11.9453      0.00000
    101      12.1842      0.00000
    102      12.5419      0.00000
    103      12.6500      0.00000
    104      12.9698      0.00000
    105      13.3309      0.00000
    106      14.6694      0.00000
    107      14.9746      0.00000
    108      15.6313      0.00000
    109      16.1014      0.00000
    110      16.4312      0.00000
    111      16.7667      0.00000
    112      16.9309      0.00000
    113      17.3287      0.00000
    114      17.4587      0.00000
    115      17.7629      0.00000
    116      18.0103      0.00000
    117      18.0930      0.00000
    118      18.5172      0.00000
    119      18.8955      0.00000
    120      19.0897      0.00000
    121      19.3942      0.00000
    122      19.4373      0.00000
    123      19.5297      0.00000
    124      19.9190      0.00000
    125      20.3245      0.00000
    126      20.3710      0.00000
    127      20.4240      0.00000
    128      20.4880      0.00000
    129      20.5110      0.00000
    130      20.6112      0.00000
    131      20.7440      0.00000
    132      20.7750      0.00000
    133      21.1902      0.00000
    134      21.4725      0.00000
    135      21.6888      0.00000
    136      21.8664      0.00000
    137      22.1589      0.00000
    138      22.3615      0.00000
    139      22.5152      0.00000
    140      22.7027      0.00000
    141      22.8085      0.00000
    142      22.9537      0.00000
    143      22.9955      0.00000
    144      23.1867      0.00000
    145      23.2410      0.00000
    146      23.5343      0.00000
    147      23.7260      0.00000
    148      23.8948      0.00000
    149      24.0662      0.00000
    150      24.4617      0.00000
    151      24.8971      0.00000
    152      24.9426      0.00000
    153      25.0586      0.00000
    154      25.2382      0.00000
    155      25.3627      0.00000
    156      25.4561      0.00000
    157      25.5891      0.00000
    158      25.8365      0.00000
    159      26.0081      0.00000
    160      26.0662      0.00000
    161      26.3262      0.00000
    162      26.5423      0.00000
    163      27.0049      0.00000
    164      27.0533      0.00000
    165      27.2430      0.00000
    166      27.5783      0.00000
    167      27.9031      0.00000
    168      28.0543      0.00000
    169      28.2132      0.00000
    170      28.5194      0.00000
    171      28.6023      0.00000
    172      28.6668      0.00000
    173      28.9462      0.00000
    174      29.0092      0.00000
    175      29.1603      0.00000
    176      29.4060      0.00000
    177      29.6596      0.00000
    178      29.9021      0.00000
    179      30.0644      0.00000
    180      30.3627      0.00000
    181      30.4373      0.00000
    182      30.6185      0.00000
    183      30.9300      0.00000
    184      31.3651      0.00000
    185      31.4808      0.00000
    186      31.5525      0.00000
    187      31.5660      0.00000
    188      31.8368      0.00000
    189      32.0638      0.00000
    190      32.1439      0.00000
    191      32.3549      0.00000
    192      32.4643      0.00000
    193      32.8133      0.00000
    194      32.8798      0.00000
    195      32.9887      0.00000
    196      33.0193      0.00000
    197      33.2530      0.00000
    198      33.3104      0.00000
    199      33.5419      0.00000
    200      33.5792      0.00000
    201      33.8573      0.00000
    202      33.9038      0.00000
    203      33.9698      0.00000
    204      34.1974      0.00000
    205      34.3689      0.00000
    206      34.4556      0.00000
    207      34.5032      0.00000
    208      34.5740      0.00000
    209      34.6654      0.00000
    210      34.8333      0.00000
    211      34.9545      0.00000
    212      35.1936      0.00000
    213      35.3736      0.00000
    214      35.3843      0.00000
    215      35.5745      0.00000
    216      35.8222      0.00000
    217      35.8683      0.00000
    218      35.9965      0.00000
    219      36.2522      0.00000
    220      36.4000      0.00000
    221      36.5743      0.00000
    222      36.7304      0.00000
    223      36.9063      0.00000
    224      37.0388      0.00000
    225      37.1852      0.00000
    226      37.4061      0.00000
    227      37.4693      0.00000
    228      37.6243      0.00000
    229      37.9016      0.00000
    230      37.9379      0.00000
    231      38.0761      0.00000
    232      38.2344      0.00000
    233      38.3922      0.00000
    234      38.4901      0.00000
    235      38.5417      0.00000
    236      38.6485      0.00000
    237      38.8140      0.00000
    238      38.9809      0.00000
    239      39.0882      0.00000
    240      39.2340      0.00000
    241      39.4167      0.00000
    242      39.4515      0.00000
    243      39.6325      0.00000
    244      39.8155      0.00000
    245      40.0063      0.00000
    246      40.2234      0.00000
    247      40.3523      0.00000
    248      40.5312      0.00000
    249      40.6034      0.00000
    250      40.8143      0.00000
    251      40.8673      0.00000
    252      40.9165      0.00000
    253      41.0398      0.00000
    254      41.1018      0.00000
    255      41.1740      0.00000
    256      41.2109      0.00000
    257      41.2983      0.00000
    258      41.3386      0.00000
    259      41.4780      0.00000
    260      41.5394      0.00000
    261      41.6314      0.00000
    262      41.6586      0.00000
    263      41.7148      0.00000
    264      41.7354      0.00000
    265      41.7758      0.00000
    266      41.7914      0.00000
    267      41.8280      0.00000
    268      41.8384      0.00000
    269      41.8743      0.00000
    270      41.9249      0.00000
    271      41.9436      0.00000
    272      41.9975      0.00000
    273      42.0266      0.00000
    274      42.0490      0.00000
    275      42.0793      0.00000
    276      42.1446      0.00000
    277      42.2245      0.00000
    278      42.2363      0.00000
    279      42.2564      0.00000
    280      42.2829      0.00000
    281      42.3027      0.00000
    282      42.3110      0.00000
    283      42.3389      0.00000
    284      42.3899      0.00000
    285      42.4290      0.00000
    286      42.4626      0.00000
    287      42.4924      0.00000
    288      42.5174      0.00000
    289      42.6225      0.00000
    290      42.6797      0.00000
    291      42.7464      0.00000
    292      42.8800      0.00000
    293      43.0890      0.00000
    294      43.2146      0.00000
    295      43.3388      0.00000
    296      43.4102      0.00000
    297      43.6134      0.00000
    298      43.7179      0.00000
    299      43.8722      0.00000
    300      44.1072      0.00000
    301      44.1215      0.00000
    302      44.4969      0.00000
    303      44.5463      0.00000
    304      44.8164      0.00000
    305      44.9385      0.00000
    306      45.0663      0.00000
    307      45.2709      0.00000
    308      45.7517      0.00000
    309      45.8277      0.00000
    310      45.9479      0.00000
    311      46.0353      0.00000
    312      46.1447      0.00000
    313      46.3346      0.00000
    314      46.4575      0.00000
    315      46.6632      0.00000
    316      46.7230      0.00000
    317      46.8052      0.00000
    318      46.9591      0.00000
    319      47.0174      0.00000
    320      47.1565      0.00000
    321      47.2220      0.00000
    322      47.2658      0.00000
    323      47.3078      0.00000
    324      47.3408      0.00000
    325      47.4354      0.00000
    326      47.5250      0.00000
    327      47.5966      0.00000
    328      47.6652      0.00000
    329      47.6939      0.00000
    330      47.7601      0.00000
    331      47.7989      0.00000
    332      47.9132      0.00000
    333      47.9558      0.00000
    334      48.0800      0.00000
    335      48.3365      0.00000
    336      48.3883      0.00000
    337      48.4335      0.00000
    338      48.5965      0.00000
    339      48.6954      0.00000
    340      48.9584      0.00000
    341      49.0078      0.00000
    342      49.0925      0.00000
    343      49.2168      0.00000
    344      49.4185      0.00000
    345      49.6243      0.00000
    346      49.7740      0.00000
    347      50.0626      0.00000
    348      50.1820      0.00000
    349      50.2455      0.00000
    350      50.3101      0.00000
    351      50.4345      0.00000
    352      50.5242      0.00000
    353      50.6602      0.00000
    354      50.7906      0.00000
    355      51.0569      0.00000
    356      51.3709      0.00000
    357      51.4059      0.00000
    358      51.5519      0.00000
    359      51.7702      0.00000
    360      51.7983      0.00000
    361      52.0018      0.00000
    362      52.2551      0.00000
    363      52.3817      0.00000
    364      52.5610      0.00000
    365      52.6735      0.00000
    366      52.7967      0.00000
    367      52.8833      0.00000
    368      52.9177      0.00000
    369      53.1158      0.00000
    370      53.1998      0.00000
    371      53.3250      0.00000
    372      53.5366      0.00000
    373      53.6710      0.00000
    374      53.7479      0.00000
    375      53.9219      0.00000
    376      54.1317      0.00000
    377      54.2740      0.00000
    378      54.3681      0.00000
    379      54.4644      0.00000
    380      54.6874      0.00000
    381      54.7255      0.00000
    382      54.7726      0.00000
    383      54.9290      0.00000
    384      55.2443      0.00000
    385      55.2834      0.00000
    386      55.4445      0.00000
    387      55.4849      0.00000
    388      55.7023      0.00000
    389      55.8919      0.00000
    390      55.9621      0.00000
    391      56.0951      0.00000
    392      56.3695      0.00000
    393      56.5002      0.00000
    394      56.6402      0.00000
    395      56.7760      0.00000
    396      56.7816      0.00000
    397      56.9847      0.00000
    398      57.1218      0.00000
    399      57.3086      0.00000
    400      57.4026      0.00000
    401      57.5385      0.00000
    402      57.6948      0.00000
    403      57.8039      0.00000
    404      57.8171      0.00000
    405      57.9248      0.00000
    406      57.9934      0.00000
    407      58.3199      0.00000
    408      58.3718      0.00000
    409      58.5051      0.00000
    410      58.6172      0.00000
    411      58.8230      0.00000
    412      58.9291      0.00000
    413      59.0463      0.00000
    414      59.1911      0.00000
    415      59.3265      0.00000
    416      59.4662      0.00000
    417      59.5024      0.00000
    418      59.6118      0.00000
    419      59.8457      0.00000
    420      59.9689      0.00000
    421      59.9831      0.00000
    422      60.3760      0.00000
    423      60.4170      0.00000
    424      60.5612      0.00000
    425      60.7705      0.00000
    426      60.9012      0.00000
    427      61.0304      0.00000
    428      61.1017      0.00000
    429      61.1503      0.00000
    430      61.2590      0.00000
    431      61.4740      0.00000
    432      61.4992      0.00000
    433      61.6650      0.00000
    434      61.9126      0.00000
    435      62.0690      0.00000
    436      62.0898      0.00000
    437      62.2190      0.00000
    438      62.3185      0.00000
    439      62.4264      0.00000
    440      62.6041      0.00000
    441      62.8305      0.00000
    442      62.9524      0.00000
    443      63.1578      0.00000
    444      63.2298      0.00000
    445      63.3156      0.00000
    446      63.5083      0.00000
    447      63.6391      0.00000
    448      63.7174      0.00000
    449      63.9304      0.00000
    450      64.0011      0.00000
    451      64.1301      0.00000
    452      64.1757      0.00000
    453      64.2524      0.00000
    454      64.5040      0.00000
    455      64.5735      0.00000
    456      64.6578      0.00000
    457      64.8118      0.00000
    458      64.8596      0.00000
    459      65.0598      0.00000
    460      65.1324      0.00000
    461      65.3121      0.00000
    462      65.4118      0.00000
    463      65.4444      0.00000
    464      65.6397      0.00000
    465      65.9331      0.00000
    466      65.9934      0.00000
    467      66.2254      0.00000
    468      66.2524      0.00000
    469      66.3972      0.00000
    470      66.5100      0.00000
    471      66.7391      0.00000
    472      66.8701      0.00000
    473      66.9156      0.00000
    474      67.0720      0.00000
    475      67.5251      0.00000
    476      67.6618      0.00000
    477      67.7400      0.00000
    478      67.9594      0.00000
    479      68.0278      0.00000
    480      68.3315      0.00000
    481      68.5494      0.00000
    482      68.7875      0.00000
    483      69.0092      0.00000
    484      69.3269      0.00000
    485      69.6779      0.00000
    486      69.6913      0.00000
    487      69.8365      0.00000
    488      70.2183      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.178   0.006  -0.011  -0.007   0.004  -7.404   0.006  -0.011
  0.006  -7.199   0.007   0.002  -0.002   0.006  -7.425   0.007
 -0.011   0.007  -7.222   0.004   0.002  -0.011   0.007  -7.448
 -0.007   0.002   0.004  -7.196   0.003  -0.007   0.002   0.004
  0.004  -0.002   0.002   0.003  -7.203   0.004  -0.002   0.002
 -7.404   0.006  -0.011  -0.007   0.004  -7.620   0.006  -0.011
  0.006  -7.425   0.007   0.002  -0.002   0.006  -7.641   0.007
 -0.011   0.007  -7.448   0.004   0.002  -0.011   0.007  -7.664
 -0.007   0.002   0.004  -7.422   0.003  -0.007   0.002   0.004
  0.004  -0.002   0.002   0.003  -7.430   0.004  -0.002   0.002
 -0.004   0.003   0.010  -0.004   0.000  -0.004   0.002   0.010
 -0.007   0.007   0.020  -0.009   0.001  -0.007   0.007   0.020
  0.028  -0.006   0.006  -0.011   0.003   0.028  -0.006   0.006
 -0.011   0.002  -0.022   0.030   0.002  -0.011   0.002  -0.022
 -0.005  -0.011  -0.004  -0.001   0.009  -0.005  -0.011  -0.004
  0.039  -0.004   0.008  -0.013   0.005   0.039  -0.004   0.008
 -0.013   0.003  -0.024   0.040   0.002  -0.013   0.003  -0.024
 -0.006  -0.013  -0.008   0.000   0.016  -0.006  -0.013  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.250   0.059   0.085  -0.450  -0.136  -3.005   0.004  -0.174   0.385   0.180  -0.133  -0.003  -0.052  -0.000  -0.012   0.007
  0.059   2.595  -0.358  -0.122   0.432   0.009  -3.448   0.455   0.039  -0.518  -0.050  -0.018  -0.077  -0.001  -0.021   0.012
  0.085  -0.358   2.487  -0.125   0.081  -0.157   0.436  -3.553   0.075  -0.142  -0.092   0.001   0.001  -0.086   0.037  -0.000
 -0.450  -0.122  -0.125   2.002  -0.059   0.382   0.045   0.084  -2.798   0.043   0.201   0.003  -0.045  -0.111  -0.114   0.002
 -0.136   0.432   0.081  -0.059   2.327   0.184  -0.504  -0.139   0.036  -3.378   0.045  -0.005  -0.003   0.015  -0.091   0.002
 -3.005   0.009  -0.157   0.382   0.184   4.876  -0.065   0.211  -0.445  -0.187   0.040  -0.006   0.048   0.010  -0.035   0.002
  0.004  -3.448   0.436   0.045  -0.504  -0.065   5.386  -0.489  -0.001   0.608  -0.190   0.013   0.099  -0.037  -0.002  -0.017
 -0.174   0.455  -3.553   0.084  -0.139   0.211  -0.489   5.338  -0.025   0.216   0.006   0.005  -0.016   0.093  -0.020   0.003
  0.385   0.039   0.075  -2.798   0.036  -0.445  -0.001  -0.025   4.620  -0.046  -0.186  -0.005  -0.024   0.191   0.206  -0.003
  0.180  -0.518  -0.142   0.043  -3.378  -0.187   0.608   0.216  -0.046   5.171  -0.132   0.005  -0.078   0.024   0.148   0.007
 -0.133  -0.050  -0.092   0.201   0.045   0.040  -0.190   0.006  -0.186  -0.132   1.987  -0.091  -0.027   0.077   0.055   0.002
 -0.003  -0.018   0.001   0.003  -0.005  -0.006   0.013   0.005  -0.005   0.005  -0.091   0.006   0.002  -0.003  -0.002  -0.000
 -0.052  -0.077   0.001  -0.045  -0.003   0.048   0.099  -0.016  -0.024  -0.078  -0.027   0.002   0.271   0.008  -0.005  -0.030
 -0.000  -0.001  -0.086  -0.111   0.015   0.010  -0.037   0.093   0.191   0.024   0.077  -0.003   0.008   0.258   0.016  -0.002
 -0.012  -0.021   0.037  -0.114  -0.091  -0.035  -0.002  -0.020   0.206   0.148   0.055  -0.002  -0.005   0.016   0.251  -0.000
  0.007   0.012  -0.000   0.002   0.002   0.002  -0.017   0.003  -0.003   0.007   0.002  -0.000  -0.030  -0.002  -0.000   0.004
 -0.002  -0.002   0.018   0.014  -0.003  -0.006   0.007  -0.025  -0.013  -0.000  -0.008   0.000  -0.002  -0.029  -0.001   0.000
 -0.000  -0.000  -0.006   0.017   0.010   0.002  -0.004   0.005  -0.027  -0.017  -0.001   0.000   0.000  -0.001  -0.028   0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.631E+02 0.379E+01 0.688E+01   -.634E+02 -.348E+01 -.548E+01   -.110E+01 0.413E+00 -.692E+00   -.733E-02 -.179E-01 0.226E-01
   0.181E+02 0.236E+02 -.341E+01   -.175E+02 -.260E+02 0.105E+01   -.221E+00 0.200E+01 0.192E+01   0.154E-01 0.269E-01 0.126E-01
   -.481E+02 -.902E+01 0.139E+00   0.473E+02 0.101E+02 -.108E+01   0.832E+00 -.286E+00 0.109E+01   0.929E-02 0.143E-02 -.135E-01
   -.693E+02 -.105E+02 0.565E+01   0.701E+02 0.104E+02 -.654E+01   -.910E+00 -.398E+00 -.245E+01   -.347E-02 -.155E-01 -.123E-04
   -.346E+02 0.949E+00 0.333E+02   0.380E+02 -.226E+00 -.314E+02   -.175E+01 -.234E+00 -.188E+01   0.567E-01 -.526E-01 0.196E-01
   0.875E+01 0.292E+01 -.480E+02   -.791E+01 -.344E+01 0.516E+02   -.439E+00 -.334E+00 -.682E+00   0.355E-01 -.538E-01 -.150E-01
   0.172E+02 -.223E+01 0.626E+01   -.141E+02 0.393E+01 -.657E+01   -.221E+01 -.123E+01 -.285E+00   0.492E-01 0.672E-01 -.251E-01
   0.681E+01 0.225E+02 0.975E+00   -.820E+01 -.234E+02 -.143E+01   0.159E+01 0.660E+00 -.290E+00   -.720E-01 0.493E-01 0.547E-02
   0.186E+02 0.456E+01 -.142E+01   -.181E+02 -.459E+01 0.844E+00   -.145E+01 -.225E+01 0.594E+00   -.211E-01 -.181E-01 -.390E-02
   0.674E+02 -.124E+01 0.140E+02   -.665E+02 0.144E+01 -.152E+02   -.796E+00 0.121E+00 0.123E+01   -.137E-01 -.109E-01 -.116E-01
   -.436E+02 -.588E+00 -.981E+01   0.437E+02 0.360E+00 0.108E+02   -.105E+00 0.119E+01 0.196E+00   0.118E-01 -.121E-01 0.739E-02
   0.610E+02 -.194E+01 0.144E+02   -.618E+02 0.223E+01 -.142E+02   -.219E+00 0.292E+00 -.129E+01   -.135E-01 0.125E-01 -.525E-02
   -.389E+02 -.259E+02 -.156E+01   0.397E+02 0.254E+02 0.185E+01   -.111E+01 0.769E+00 0.468E+00   0.261E-01 0.164E-01 0.123E-01
   -.414E+02 0.166E+02 -.180E+02   0.405E+02 -.169E+02 0.180E+02   0.725E+00 0.537E+00 0.150E+00   -.136E-01 0.196E-01 -.256E-02
   -.250E+02 -.116E+02 0.640E+01   0.246E+02 0.108E+02 -.661E+01   0.107E+01 -.198E-01 0.246E+00   0.294E-01 0.136E-01 -.326E-02
   0.459E+02 -.132E+02 -.388E+01   -.463E+02 0.133E+02 0.438E+01   0.187E+00 0.418E-01 -.270E+00   -.326E-01 -.110E-01 0.650E-02
 -----------------------------------------------------------------------------------------------
   0.584E+01 -.129E+01 0.195E+01   0.568E-13 0.249E-13 0.231E-13   -.590E+01 0.128E+01 -.195E+01   0.560E-01 0.150E-01 0.620E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.67326      1.66732      5.48414        -1.489046      0.705546      0.730964
      6.03182      4.32066      6.19445         0.297718     -0.416305     -0.418543
      1.79670      4.54591      1.68870         0.090875      0.848641      0.134399
      2.73461      0.29363      2.66097        -0.178003     -0.538811     -3.339694
      0.41569      0.02487      0.35636         1.674252      0.436380     -0.008362
      0.22791      0.03805      3.27598         0.432336     -0.915630      2.911626
      6.42112      3.19401      3.65710         0.928168      0.545678     -0.612517
      3.62344      3.22431      0.00196         0.133085     -0.121468     -0.740732
      3.74499      0.12943      0.27344        -0.954706     -2.302256      0.015768
      5.04466      1.63520      2.14141         0.109527      0.316526      0.041505
      2.21223      1.26198      4.89124         0.061903      0.951454      1.237316
      5.05977      4.73110      2.08024        -1.024647      0.597153     -1.105367
      1.91656      4.54535      4.93704        -0.326037      0.367161      0.771163
      3.02475      3.02350      3.11573        -0.219351      0.196297      0.114800
      1.08681      2.36049      1.02320         0.671162     -0.789767      0.033288
      4.34903      5.58363      4.42854        -0.212127      0.115229      0.236425
 -----------------------------------------------------------------------------------
    total drift:                               -0.004890     -0.004170      0.002040


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.16545312 eV

  energy  without entropy=     -176.17860933  energy(sigma->0) =     -176.16983852
 
 d Force = 0.2113327E-02[-0.112E-01, 0.154E-01]  d Energy =-0.2389996E-02 0.450E-02
 d Force = 0.2823227E+00[ 0.142E+00, 0.423E+00]  d Ewald  = 0.2822959E+00 0.268E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9996

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.165453  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.838759 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
     LOOP+:  cpu time    3.91: real time    3.93


----------------------------------------- Iteration   42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: real time    1.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.9612404E-02  (-0.1669703E-03)
 number of electron     111.9999969 magnetization 
 augmentation part       25.2374299 magnetization 

 Broyden mixing:
  rms(total) = 0.17081E-01    rms(broyden)= 0.16777E-01
  rms(prec ) = 0.33146E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6591.03008649
  -Hartree energ DENC   =      -890.08201700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04473939
  PAW double counting   =     15293.85742453   -14441.47560770
  entropy T*S    EENTRO =         0.01334900
  eigenvalues    EBANDS =      -256.72534343
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15589002 eV

  energy without entropy =     -176.16923902  energy(sigma->0) =     -176.16033969


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4870560E-04  (-0.4921814E-03)
 number of electron     111.9999968 magnetization 
 augmentation part       25.2355201 magnetization 

 Broyden mixing:
  rms(total) = 0.14809E-01    rms(broyden)= 0.14775E-01
  rms(prec ) = 0.30628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5788
  0.5788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6591.03008649
  -Hartree energ DENC   =      -890.03434712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04770527
  PAW double counting   =     15294.08953531   -14441.70639237
  entropy T*S    EENTRO =         0.01310636
  eigenvalues    EBANDS =      -256.77117961
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15593873 eV

  energy without entropy =     -176.16904509  energy(sigma->0) =     -176.16030752


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




----------------------------------------- Iteration   42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.68

 eigenvalue-minimisations  :   933
 total energy-change (2. order) : 0.3968008E-03  (-0.1113924E-04)
 number of electron     111.9999969 magnetization 
 augmentation part       25.2374836 magnetization 

 Broyden mixing:
  rms(total) = 0.69065E-02    rms(broyden)= 0.69014E-02
  rms(prec ) = 0.10716E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0683
  1.6578  0.4788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6591.03008649
  -Hartree energ DENC   =      -890.01272090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04630123
  PAW double counting   =     15294.21009875   -14441.82564745
  entropy T*S    EENTRO =         0.01320543
  eigenvalues    EBANDS =      -256.79522050
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15554193 eV

  energy without entropy =     -176.16874736  energy(sigma->0) =     -176.15994374


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




----------------------------------------- Iteration   42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.28: real time    0.28
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.58: real time    0.58

 eigenvalue-minimisations  :   679
 total energy-change (2. order) : 0.4019929E-04  (-0.8732819E-06)
 number of electron     111.9999969 magnetization 
 augmentation part       25.2374836 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6591.03008649
  -Hartree energ DENC   =      -890.03839072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04502561
  PAW double counting   =     15294.76362114   -14442.37726107
  entropy T*S    EENTRO =         0.01314611
  eigenvalues    EBANDS =      -256.77263554
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15550173 eV

  energy without entropy =     -176.16864784  energy(sigma->0) =     -176.15988377


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3588       2 -36.3359       3 -36.9447       4 -36.4354       5 -33.7916
       6 -33.8048       7 -33.6702       8 -34.1168       9 -34.6036      10 -34.4751
      11 -34.6643      12 -34.5891      13 -39.2715      14 -38.7677      15 -38.7040
      16 -38.7089
 
 
 
 E-fermi :   6.7203     XC(G=0): -12.6537     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4875      2.00000
      2     -24.4567      2.00000
      3     -24.4218      2.00000
      4     -24.3754      2.00000
      5     -24.3247      2.00000
      6     -24.2869      2.00000
      7     -24.2073      2.00000
      8     -24.1688      2.00000
      9     -24.1209      2.00000
     10     -24.0346      2.00000
     11     -23.9869      2.00000
     12     -23.9388      2.00000
     13      -1.3716      2.00000
     14       1.1859      2.00000
     15       1.4156      2.00000
     16       1.5494      2.00000
     17       1.7281      2.00000
     18       1.7864      2.00000
     19       1.8890      2.00000
     20       2.1182      2.00000
     21       2.2354      2.00000
     22       2.4145      2.00000
     23       2.4810      2.00000
     24       2.5792      2.00000
     25       2.7162      2.00000
     26       2.9936      2.00000
     27       3.0213      2.00000
     28       3.0525      2.00000
     29       3.2268      2.00000
     30       3.3742      2.00000
     31       3.4302      2.00000
     32       3.5010      2.00000
     33       3.5777      2.00000
     34       3.6313      2.00000
     35       3.6806      2.00000
     36       3.8995      2.00000
     37       3.9486      2.00000
     38       4.1043      2.00000
     39       4.2000      2.00000
     40       4.3057      2.00000
     41       4.4438      2.00000
     42       4.5216      2.00000
     43       4.6724      2.00000
     44       4.7368      2.00000
     45       4.8693      2.00000
     46       5.0174      2.00000
     47       5.1388      2.00000
     48       5.4139      2.00000
     49       5.4288      2.00000
     50       5.5147      2.00000
     51       5.6520      2.00000
     52       5.6865      2.00000
     53       5.9231      2.00000
     54       6.0863      2.00000
     55       6.2773      2.00000
     56       6.3686      2.00002
     57       6.7946      0.06750
     58       6.8587     -0.06752
     59       7.2676     -0.00000
     60       7.4418     -0.00000
     61       7.5004     -0.00000
     62       7.5935     -0.00000
     63       7.7036     -0.00000
     64       7.7444     -0.00000
     65       7.9497     -0.00000
     66       8.0419     -0.00000
     67       8.1463     -0.00000
     68       8.1724     -0.00000
     69       8.3269     -0.00000
     70       8.4442     -0.00000
     71       8.5320     -0.00000
     72       8.6436     -0.00000
     73       8.9218     -0.00000
     74       8.9370     -0.00000
     75       9.1471     -0.00000
     76       9.2295     -0.00000
     77       9.3000     -0.00000
     78       9.4361     -0.00000
     79       9.4936     -0.00000
     80       9.5697      0.00000
     81       9.6842      0.00000
     82       9.7890      0.00000
     83       9.9210      0.00000
     84      10.0852      0.00000
     85      10.1706      0.00000
     86      10.3200      0.00000
     87      10.3278      0.00000
     88      10.4572      0.00000
     89      10.6370      0.00000
     90      10.7199      0.00000
     91      10.8683      0.00000
     92      10.8880      0.00000
     93      10.9728      0.00000
     94      11.1995      0.00000
     95      11.3314      0.00000
     96      11.4503      0.00000
     97      11.5146      0.00000
     98      11.6787      0.00000
     99      11.7181      0.00000
    100      11.9480      0.00000
    101      12.1902      0.00000
    102      12.5528      0.00000
    103      12.6741      0.00000
    104      12.9571      0.00000
    105      13.3392      0.00000
    106      14.6767      0.00000
    107      14.9554      0.00000
    108      15.6220      0.00000
    109      16.0958      0.00000
    110      16.4317      0.00000
    111      16.7633      0.00000
    112      16.9259      0.00000
    113      17.3257      0.00000
    114      17.4565      0.00000
    115      17.7785      0.00000
    116      18.0254      0.00000
    117      18.0867      0.00000
    118      18.5276      0.00000
    119      18.8876      0.00000
    120      19.0979      0.00000
    121      19.4008      0.00000
    122      19.4487      0.00000
    123      19.5194      0.00000
    124      19.9389      0.00000
    125      20.3230      0.00000
    126      20.3650      0.00000
    127      20.4291      0.00000
    128      20.4703      0.00000
    129      20.5037      0.00000
    130      20.6328      0.00000
    131      20.7498      0.00000
    132      20.7784      0.00000
    133      21.1946      0.00000
    134      21.4675      0.00000
    135      21.6891      0.00000
    136      21.8413      0.00000
    137      22.1834      0.00000
    138      22.3523      0.00000
    139      22.5228      0.00000
    140      22.7028      0.00000
    141      22.8218      0.00000
    142      22.9372      0.00000
    143      23.0146      0.00000
    144      23.2044      0.00000
    145      23.2554      0.00000
    146      23.5300      0.00000
    147      23.7229      0.00000
    148      23.8987      0.00000
    149      24.0722      0.00000
    150      24.4374      0.00000
    151      24.9038      0.00000
    152      24.9825      0.00000
    153      25.0397      0.00000
    154      25.2457      0.00000
    155      25.3658      0.00000
    156      25.4556      0.00000
    157      25.5766      0.00000
    158      25.8222      0.00000
    159      26.0047      0.00000
    160      26.0378      0.00000
    161      26.3391      0.00000
    162      26.5311      0.00000
    163      26.9841      0.00000
    164      27.0480      0.00000
    165      27.2563      0.00000
    166      27.5756      0.00000
    167      27.9080      0.00000
    168      28.0488      0.00000
    169      28.2071      0.00000
    170      28.5186      0.00000
    171      28.5948      0.00000
    172      28.6809      0.00000
    173      28.9611      0.00000
    174      28.9871      0.00000
    175      29.1622      0.00000
    176      29.3807      0.00000
    177      29.6668      0.00000
    178      29.8912      0.00000
    179      30.0600      0.00000
    180      30.3751      0.00000
    181      30.4403      0.00000
    182      30.6221      0.00000
    183      30.9189      0.00000
    184      31.3660      0.00000
    185      31.4886      0.00000
    186      31.5594      0.00000
    187      31.5684      0.00000
    188      31.8639      0.00000
    189      32.0713      0.00000
    190      32.1408      0.00000
    191      32.3628      0.00000
    192      32.4569      0.00000
    193      32.8001      0.00000
    194      32.8871      0.00000
    195      32.9899      0.00000
    196      33.0180      0.00000
    197      33.2499      0.00000
    198      33.3104      0.00000
    199      33.5458      0.00000
    200      33.5919      0.00000
    201      33.8591      0.00000
    202      33.8905      0.00000
    203      33.9796      0.00000
    204      34.2121      0.00000
    205      34.3905      0.00000
    206      34.4585      0.00000
    207      34.5069      0.00000
    208      34.5782      0.00000
    209      34.6770      0.00000
    210      34.8196      0.00000
    211      34.9867      0.00000
    212      35.1931      0.00000
    213      35.3403      0.00000
    214      35.3874      0.00000
    215      35.5799      0.00000
    216      35.8215      0.00000
    217      35.8554      0.00000
    218      36.0085      0.00000
    219      36.2651      0.00000
    220      36.3977      0.00000
    221      36.5540      0.00000
    222      36.7127      0.00000
    223      36.8997      0.00000
    224      37.0358      0.00000
    225      37.2117      0.00000
    226      37.3996      0.00000
    227      37.4820      0.00000
    228      37.6069      0.00000
    229      37.9069      0.00000
    230      37.9411      0.00000
    231      38.1031      0.00000
    232      38.2340      0.00000
    233      38.3836      0.00000
    234      38.4747      0.00000
    235      38.5332      0.00000
    236      38.6546      0.00000
    237      38.8111      0.00000
    238      38.9865      0.00000
    239      39.0839      0.00000
    240      39.2424      0.00000
    241      39.4199      0.00000
    242      39.4473      0.00000
    243      39.6494      0.00000
    244      39.8194      0.00000
    245      40.0080      0.00000
    246      40.2148      0.00000
    247      40.3637      0.00000
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    249      40.5843      0.00000
    250      40.8284      0.00000
    251      40.8597      0.00000
    252      40.9386      0.00000
    253      41.0340      0.00000
    254      41.1140      0.00000
    255      41.1806      0.00000
    256      41.2225      0.00000
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    260      41.5459      0.00000
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    279      42.2516      0.00000
    280      42.2759      0.00000
    281      42.3071      0.00000
    282      42.3203      0.00000
    283      42.3383      0.00000
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    300      44.0823      0.00000
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    340      48.9469      0.00000
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    450      64.0090      0.00000
    451      64.1489      0.00000
    452      64.1996      0.00000
    453      64.2462      0.00000
    454      64.5069      0.00000
    455      64.6082      0.00000
    456      64.6671      0.00000
    457      64.7999      0.00000
    458      64.8566      0.00000
    459      65.0602      0.00000
    460      65.1407      0.00000
    461      65.3019      0.00000
    462      65.4039      0.00000
    463      65.4576      0.00000
    464      65.6459      0.00000
    465      65.9393      0.00000
    466      65.9940      0.00000
    467      66.2202      0.00000
    468      66.2515      0.00000
    469      66.3816      0.00000
    470      66.5131      0.00000
    471      66.6994      0.00000
    472      66.8854      0.00000
    473      66.9031      0.00000
    474      67.0533      0.00000
    475      67.5271      0.00000
    476      67.6239      0.00000
    477      67.7529      0.00000
    478      67.9356      0.00000
    479      68.0354      0.00000
    480      68.3416      0.00000
    481      68.5287      0.00000
    482      68.8074      0.00000
    483      69.0093      0.00000
    484      69.3257      0.00000
    485      69.6998      0.00000
    486      69.7306      0.00000
    487      69.8729      0.00000
    488      70.3084      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.174   0.006  -0.011  -0.007   0.004  -7.401   0.006  -0.011
  0.006  -7.195   0.007   0.002  -0.002   0.006  -7.422   0.007
 -0.011   0.007  -7.219   0.003   0.002  -0.011   0.007  -7.445
 -0.007   0.002   0.003  -7.193   0.002  -0.007   0.002   0.003
  0.004  -0.002   0.002   0.002  -7.200   0.004  -0.002   0.002
 -7.401   0.006  -0.011  -0.007   0.004  -7.617   0.006  -0.011
  0.006  -7.422   0.007   0.002  -0.002   0.006  -7.637   0.007
 -0.011   0.007  -7.445   0.003   0.002  -0.011   0.007  -7.661
 -0.007   0.002   0.003  -7.419   0.002  -0.007   0.002   0.003
  0.004  -0.002   0.002   0.002  -7.426   0.004  -0.002   0.002
 -0.004   0.003   0.009  -0.004  -0.000  -0.004   0.002   0.010
 -0.007   0.007   0.020  -0.008   0.000  -0.007   0.007   0.020
  0.027  -0.007   0.004  -0.010  -0.001   0.028  -0.007   0.004
 -0.010   0.007  -0.024   0.030   0.002  -0.011   0.007  -0.024
 -0.001  -0.010  -0.004  -0.003   0.009  -0.001  -0.011  -0.004
  0.038  -0.007   0.005  -0.012  -0.000   0.039  -0.007   0.005
 -0.012   0.008  -0.026   0.040   0.002  -0.012   0.009  -0.027
 -0.001  -0.012  -0.008  -0.002   0.016  -0.001  -0.012  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.237   0.024   0.080  -0.438  -0.134  -2.990   0.038  -0.169   0.375   0.181  -0.138  -0.002  -0.051  -0.002  -0.020   0.007
  0.024   2.595  -0.359  -0.097   0.429   0.042  -3.451   0.452   0.012  -0.513  -0.052  -0.018  -0.073  -0.009  -0.023   0.012
  0.080  -0.359   2.492  -0.131   0.079  -0.154   0.434  -3.558   0.081  -0.142  -0.094   0.002   0.005  -0.086   0.037  -0.000
 -0.438  -0.097  -0.131   1.994  -0.062   0.374   0.019   0.089  -2.793   0.047   0.205   0.002  -0.047  -0.112  -0.111   0.003
 -0.134   0.429   0.079  -0.062   2.305   0.184  -0.500  -0.139   0.039  -3.352   0.043  -0.005   0.004   0.016  -0.092   0.002
 -2.990   0.042  -0.154   0.374   0.184   4.859  -0.097   0.207  -0.434  -0.189   0.042  -0.006   0.051   0.011  -0.027   0.002
  0.038  -3.451   0.434   0.019  -0.500  -0.097   5.393  -0.486   0.029   0.602  -0.186   0.013   0.098  -0.028  -0.001  -0.018
 -0.169   0.452  -3.558   0.089  -0.139   0.207  -0.486   5.344  -0.031   0.216   0.011   0.005  -0.022   0.092  -0.019   0.003
  0.375   0.012   0.081  -2.793   0.039  -0.434   0.029  -0.031   4.619  -0.052  -0.188  -0.003  -0.024   0.195   0.204  -0.003
  0.181  -0.513  -0.142   0.047  -3.352  -0.189   0.602   0.216  -0.052   5.144  -0.134   0.004  -0.087   0.025   0.150   0.007
 -0.138  -0.052  -0.094   0.205   0.043   0.042  -0.186   0.011  -0.188  -0.134   1.987  -0.091  -0.024   0.079   0.057   0.003
 -0.002  -0.018   0.002   0.002  -0.005  -0.006   0.013   0.005  -0.003   0.004  -0.091   0.006   0.002  -0.002  -0.002  -0.000
 -0.051  -0.073   0.005  -0.047   0.004   0.051   0.098  -0.022  -0.024  -0.087  -0.024   0.002   0.272   0.009  -0.005  -0.030
 -0.002  -0.009  -0.086  -0.112   0.016   0.011  -0.028   0.092   0.195   0.025   0.079  -0.002   0.009   0.259   0.016  -0.002
 -0.020  -0.023   0.037  -0.111  -0.092  -0.027  -0.001  -0.019   0.204   0.150   0.057  -0.002  -0.005   0.016   0.252  -0.000
  0.007   0.012  -0.000   0.003   0.002   0.002  -0.018   0.003  -0.003   0.007   0.003  -0.000  -0.030  -0.002  -0.000   0.004
 -0.002  -0.002   0.018   0.014  -0.003  -0.006   0.008  -0.026  -0.013  -0.000  -0.009   0.000  -0.002  -0.029  -0.001   0.000
  0.000   0.000  -0.006   0.017   0.010   0.002  -0.004   0.005  -0.027  -0.018  -0.001   0.000   0.000  -0.002  -0.029   0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.629E+02 0.630E+01 0.615E+01   -.632E+02 -.625E+01 -.452E+01   -.119E+01 0.351E+00 -.812E+00   0.266E-02 0.654E-02 -.359E-01
   0.175E+02 0.207E+02 -.319E+01   -.169E+02 -.229E+02 0.962E+00   -.174E+00 0.203E+01 0.190E+01   -.185E-01 -.217E-01 -.314E-01
   -.469E+02 -.118E+02 -.240E+00   0.461E+02 0.132E+02 -.804E+00   0.720E+00 -.268E+00 0.104E+01   -.182E-01 0.255E-01 0.145E-01
   -.689E+02 -.853E+01 0.464E+01   0.695E+02 0.825E+01 -.544E+01   -.816E+00 -.530E+00 -.238E+01   0.106E-01 -.523E-02 0.310E-02
   -.345E+02 0.302E+01 0.363E+02   0.378E+02 -.245E+01 -.346E+02   -.171E+01 -.175E+00 -.184E+01   -.950E-01 0.430E-01 -.499E-01
   0.884E+01 0.731E+01 -.505E+02   -.779E+01 -.814E+01 0.541E+02   -.500E+00 -.279E+00 -.729E+00   -.618E-01 0.448E-01 0.458E-01
   0.189E+02 -.602E+01 0.622E+01   -.158E+02 0.801E+01 -.684E+01   -.221E+01 -.122E+01 -.888E-01   -.796E-01 -.717E-01 0.749E-01
   0.691E+01 0.226E+02 0.219E+01   -.856E+01 -.234E+02 -.263E+01   0.162E+01 0.690E+00 -.249E+00   0.118E+00 -.447E-01 -.310E-01
   0.181E+02 0.485E+01 -.177E+00   -.177E+02 -.493E+01 -.404E+00   -.147E+01 -.226E+01 0.523E+00   0.358E-01 0.137E-01 -.547E-02
   0.681E+02 -.197E+01 0.139E+02   -.672E+02 0.227E+01 -.151E+02   -.816E+00 0.223E+00 0.122E+01   0.194E-01 -.126E-02 0.156E-01
   -.434E+02 0.939E+00 -.105E+02   0.435E+02 -.119E+01 0.115E+02   -.111E+00 0.121E+01 0.238E+00   -.150E-01 -.382E-02 -.697E-02
   0.596E+02 -.260E+01 0.129E+02   -.604E+02 0.293E+01 -.127E+02   -.131E+00 0.300E+00 -.122E+01   0.201E-01 0.612E-03 0.101E-01
   -.387E+02 -.273E+02 -.127E+01   0.396E+02 0.269E+02 0.158E+01   -.107E+01 0.778E+00 0.439E+00   -.396E-01 0.553E-03 -.117E-01
   -.431E+02 0.159E+02 -.190E+02   0.422E+02 -.164E+02 0.191E+02   0.686E+00 0.582E+00 0.129E+00   0.212E-01 -.123E-01 0.103E-01
   -.251E+02 -.113E+02 0.796E+01   0.247E+02 0.105E+02 -.825E+01   0.133E+01 -.797E-01 0.297E+00   -.503E-01 -.152E-01 -.438E-02
   0.455E+02 -.134E+02 -.358E+01   -.459E+02 0.135E+02 0.397E+01   0.120E+00 0.559E-01 -.282E+00   0.484E-01 0.248E-01 0.218E-02
 -----------------------------------------------------------------------------------------------
   0.582E+01 -.140E+01 0.182E+01   0.355E-13 -.711E-14 -.888E-14   -.572E+01 0.141E+01 -.182E+01   -.102E+00 -.164E-01 -.286E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.68069      1.67808      5.48769        -1.535338      0.411424      0.775005
      6.03424      4.31342      6.18953         0.367639     -0.202005     -0.357956
      1.80778      4.53719      1.69493        -0.101754      1.182498      0.006600
      2.73531      0.30793      2.65515        -0.190246     -0.816434     -3.179070
      0.42216      0.02313      0.36393         1.552899      0.441241     -0.167662
      0.22577      0.04411      3.27455         0.488757     -1.063437      2.937900
      6.42413      3.18539      3.65381         0.846977      0.698088     -0.639147
      3.62398      3.22791      0.00212         0.090055     -0.144641     -0.722802
      3.74595      0.13150      0.27483        -0.987501     -2.332077     -0.062713
      5.04281      1.62326      2.13825         0.061181      0.518192      0.039024
      2.21695      1.26756      4.89078         0.044749      0.960446      1.263092
      5.05486      4.72649      2.07466        -0.910547      0.634511     -0.963258
      1.91356      4.54489      4.93608        -0.265114      0.365069      0.741669
      3.02197      3.02298      3.11479        -0.108677      0.129464      0.216906
      1.07776      2.36634      1.02839         0.897399     -0.952589      0.006496
      4.34970      5.58312      4.43193        -0.254446      0.167643      0.110396
 -----------------------------------------------------------------------------------
    total drift:                               -0.003967     -0.002605      0.004479


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.15550173 eV

  energy  without entropy=     -176.16864784  energy(sigma->0) =     -176.15988377
 
 d Force =-0.1008027E-01[-0.244E-01, 0.424E-02]  d Energy =-0.9951393E-02-0.129E-03
 d Force = 0.1636782E+00[ 0.272E-01, 0.300E+00]  d Ewald  = 0.1636404E+00 0.378E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.155502  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.828808 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time    3.98: real time    4.00


----------------------------------------- Iteration   43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.25: real time    1.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.2424182E-01  (-0.7755612E-04)
 number of electron     111.9999946 magnetization 
 augmentation part       25.2381557 magnetization 

 Broyden mixing:
  rms(total) = 0.97434E-02    rms(broyden)= 0.96904E-02
  rms(prec ) = 0.15343E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6591.08957571
  -Hartree energ DENC   =      -889.70268717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.06534916
  PAW double counting   =     15292.81952431   -14440.46365435
  entropy T*S    EENTRO =         0.01057688
  eigenvalues    EBANDS =      -256.97126537
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.13130011 eV

  energy without entropy =     -176.14187699  energy(sigma->0) =     -176.13482574


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4218201E-03  (-0.5055203E-03)
 number of electron     111.9999946 magnetization 
 augmentation part       25.2379795 magnetization 

 Broyden mixing:
  rms(total) = 0.70434E-02    rms(broyden)= 0.70340E-02
  rms(prec ) = 0.14140E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7426
  0.7426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6591.08957571
  -Hartree energ DENC   =      -889.69351234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.06516313
  PAW double counting   =     15290.90462811   -14438.55088036
  entropy T*S    EENTRO =         0.01091747
  eigenvalues    EBANDS =      -256.97926642
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.13172193 eV

  energy without entropy =     -176.14263940  energy(sigma->0) =     -176.13536109


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




----------------------------------------- Iteration   43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.35: real time    0.35
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.65: real time    0.65

 eigenvalue-minimisations  :   886
 total energy-change (2. order) : 0.7706968E-04  (-0.1081663E-04)
 number of electron     111.9999946 magnetization 
 augmentation part       25.2379795 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6591.08957571
  -Hartree energ DENC   =      -889.72364169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.06395100
  PAW double counting   =     15290.31794593   -14437.96374936
  entropy T*S    EENTRO =         0.01079705
  eigenvalues    EBANDS =      -256.95060055
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.13164486 eV

  energy without entropy =     -176.14244191  energy(sigma->0) =     -176.13524388


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3677       2 -36.3284       3 -36.9426       4 -36.4287       5 -33.8055
       6 -33.8013       7 -33.6827       8 -34.1178       9 -34.6008      10 -34.4613
      11 -34.6654      12 -34.6062      13 -39.2670      14 -38.7503      15 -38.6974
      16 -38.7153
 
 
 
 E-fermi :   6.6939     XC(G=0): -12.6533     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4883      2.00000
      2     -24.4610      2.00000
      3     -24.4225      2.00000
      4     -24.3808      2.00000
      5     -24.3313      2.00000
      6     -24.2895      2.00000
      7     -24.2077      2.00000
      8     -24.1700      2.00000
      9     -24.1301      2.00000
     10     -24.0479      2.00000
     11     -23.9920      2.00000
     12     -23.9397      2.00000
     13      -1.3702      2.00000
     14       1.1819      2.00000
     15       1.4179      2.00000
     16       1.5510      2.00000
     17       1.7275      2.00000
     18       1.7828      2.00000
     19       1.8914      2.00000
     20       2.1209      2.00000
     21       2.2375      2.00000
     22       2.4086      2.00000
     23       2.4743      2.00000
     24       2.5872      2.00000
     25       2.7158      2.00000
     26       2.9903      2.00000
     27       3.0266      2.00000
     28       3.0548      2.00000
     29       3.2276      2.00000
     30       3.3707      2.00000
     31       3.4396      2.00000
     32       3.4860      2.00000
     33       3.5678      2.00000
     34       3.6331      2.00000
     35       3.6697      2.00000
     36       3.8869      2.00000
     37       3.9515      2.00000
     38       4.1069      2.00000
     39       4.1853      2.00000
     40       4.3122      2.00000
     41       4.4403      2.00000
     42       4.5172      2.00000
     43       4.6668      2.00000
     44       4.7365      2.00000
     45       4.8725      2.00000
     46       5.0221      2.00000
     47       5.1312      2.00000
     48       5.4077      2.00000
     49       5.4213      2.00000
     50       5.5093      2.00000
     51       5.6669      2.00000
     52       5.6978      2.00000
     53       5.9361      2.00000
     54       6.0884      2.00000
     55       6.2814      2.00000
     56       6.3562      2.00004
     57       6.7731      0.03827
     58       6.8683     -0.03831
     59       7.2680     -0.00000
     60       7.4548     -0.00000
     61       7.4909     -0.00000
     62       7.6135     -0.00000
     63       7.7127     -0.00000
     64       7.7439     -0.00000
     65       7.9510     -0.00000
     66       8.0518     -0.00000
     67       8.1382     -0.00000
     68       8.1643     -0.00000
     69       8.3230     -0.00000
     70       8.4518     -0.00000
     71       8.5306     -0.00000
     72       8.6434     -0.00000
     73       8.9044     -0.00000
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    488      70.2491      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.176   0.006  -0.012  -0.006   0.004  -7.403   0.006  -0.012
  0.006  -7.198   0.007   0.002  -0.003   0.006  -7.424   0.007
 -0.012   0.007  -7.221   0.003   0.001  -0.012   0.007  -7.447
 -0.006   0.002   0.003  -7.195   0.002  -0.006   0.002   0.003
  0.004  -0.003   0.001   0.002  -7.202   0.004  -0.003   0.001
 -7.403   0.006  -0.012  -0.006   0.004  -7.619   0.006  -0.011
  0.006  -7.424   0.007   0.002  -0.003   0.006  -7.640   0.007
 -0.012   0.007  -7.447   0.003   0.001  -0.011   0.007  -7.663
 -0.006   0.002   0.003  -7.421   0.002  -0.006   0.002   0.003
  0.004  -0.003   0.001   0.002  -7.428   0.004  -0.003   0.001
 -0.004   0.002   0.010  -0.004  -0.000  -0.004   0.002   0.010
 -0.007   0.007   0.020  -0.008   0.000  -0.007   0.006   0.020
  0.028  -0.009   0.002  -0.010  -0.005   0.028  -0.009   0.002
 -0.010   0.012  -0.026   0.030   0.002  -0.010   0.012  -0.026
  0.003  -0.010  -0.004  -0.004   0.010   0.003  -0.010  -0.004
  0.038  -0.009   0.002  -0.012  -0.006   0.039  -0.009   0.002
 -0.012   0.015  -0.029   0.041   0.002  -0.012   0.015  -0.029
  0.005  -0.012  -0.008  -0.004   0.016   0.005  -0.012  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.229  -0.011   0.076  -0.423  -0.130  -2.987   0.071  -0.165   0.363   0.179  -0.140  -0.001  -0.051  -0.003  -0.027   0.007
 -0.011   2.600  -0.360  -0.073   0.424   0.076  -3.463   0.449  -0.013  -0.508  -0.051  -0.018  -0.069  -0.017  -0.023   0.011
  0.076  -0.360   2.503  -0.137   0.080  -0.150   0.431  -3.570   0.085  -0.144  -0.095   0.002   0.010  -0.085   0.036  -0.000
 -0.423  -0.073  -0.137   1.992  -0.064   0.361  -0.006   0.093  -2.797   0.049   0.209   0.000  -0.048  -0.113  -0.109   0.003
 -0.130   0.424   0.080  -0.064   2.292   0.182  -0.495  -0.140   0.042  -3.338   0.042  -0.005   0.013   0.016  -0.092   0.002
 -2.987   0.076  -0.150   0.361   0.182   4.857  -0.129   0.202  -0.421  -0.188   0.044  -0.007   0.053   0.011  -0.019   0.001
  0.071  -3.463   0.431  -0.006  -0.495  -0.129   5.410  -0.482   0.057   0.595  -0.182   0.012   0.098  -0.019  -0.000  -0.018
 -0.165   0.449  -3.570   0.093  -0.140   0.202  -0.482   5.358  -0.037   0.218   0.015   0.005  -0.029   0.091  -0.018   0.003
  0.363  -0.013   0.085  -2.797   0.042  -0.421   0.057  -0.037   4.626  -0.057  -0.191  -0.002  -0.024   0.199   0.204  -0.003
  0.179  -0.508  -0.144   0.049  -3.338  -0.188   0.595   0.218  -0.057   5.129  -0.137   0.004  -0.097   0.025   0.151   0.006
 -0.140  -0.051  -0.095   0.209   0.042   0.044  -0.182   0.015  -0.191  -0.137   1.987  -0.091  -0.020   0.081   0.059   0.003
 -0.001  -0.018   0.002   0.000  -0.005  -0.007   0.012   0.005  -0.002   0.004  -0.091   0.006   0.001  -0.002  -0.002  -0.000
 -0.051  -0.069   0.010  -0.048   0.013   0.053   0.098  -0.029  -0.024  -0.097  -0.020   0.001   0.272   0.010  -0.005  -0.030
 -0.003  -0.017  -0.085  -0.113   0.016   0.011  -0.019   0.091   0.199   0.025   0.081  -0.002   0.010   0.259   0.017  -0.002
 -0.027  -0.023   0.036  -0.109  -0.092  -0.019  -0.000  -0.018   0.204   0.151   0.059  -0.002  -0.005   0.017   0.252  -0.001
  0.007   0.011  -0.000   0.003   0.002   0.001  -0.018   0.003  -0.003   0.006   0.003  -0.000  -0.030  -0.002  -0.001   0.004
 -0.001  -0.002   0.019   0.013  -0.003  -0.006   0.009  -0.027  -0.013  -0.000  -0.010   0.000  -0.002  -0.029  -0.001   0.000
  0.000   0.000  -0.006   0.017   0.010   0.003  -0.004   0.005  -0.028  -0.018  -0.002   0.000   0.000  -0.002  -0.029   0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.626E+02 0.885E+01 0.536E+01   -.630E+02 -.902E+01 -.363E+01   -.129E+01 0.285E+00 -.925E+00   0.158E-01 -.222E-01 -.167E-02
   0.169E+02 0.176E+02 -.314E+01   -.163E+02 -.197E+02 0.952E+00   -.124E+00 0.207E+01 0.189E+01   0.170E-01 0.348E-01 0.134E-01
   -.458E+02 -.145E+02 -.550E+00   0.449E+02 0.162E+02 -.558E+00   0.619E+00 -.258E+00 0.988E+00   -.115E-01 0.228E-01 0.245E-02
   -.684E+02 -.659E+01 0.351E+01   0.689E+02 0.620E+01 -.421E+01   -.727E+00 -.694E+00 -.230E+01   -.170E-01 -.291E-01 -.112E-01
   -.344E+02 0.523E+01 0.390E+02   0.374E+02 -.463E+01 -.376E+02   -.169E+01 -.101E+00 -.181E+01   0.205E-01 -.616E-01 0.295E-01
   0.882E+01 0.117E+02 -.527E+02   -.773E+01 -.126E+02 0.564E+02   -.545E+00 -.218E+00 -.781E+00   0.253E-02 -.349E-01 -.319E-01
   0.205E+02 -.983E+01 0.640E+01   -.175E+02 0.118E+02 -.712E+01   -.222E+01 -.122E+01 0.102E+00   0.238E-01 0.465E-01 -.413E-01
   0.731E+01 0.224E+02 0.324E+01   -.890E+01 -.234E+02 -.376E+01   0.167E+01 0.713E+00 -.209E+00   -.386E-01 0.401E-01 0.298E-01
   0.176E+02 0.517E+01 0.106E+01   -.171E+02 -.523E+01 -.167E+01   -.147E+01 -.226E+01 0.445E+00   -.536E-02 -.170E-01 0.123E-01
   0.687E+02 -.259E+01 0.137E+02   -.679E+02 0.300E+01 -.149E+02   -.825E+00 0.337E+00 0.121E+01   0.144E-01 -.162E-01 0.591E-03
   -.432E+02 0.247E+01 -.110E+02   0.434E+02 -.273E+01 0.120E+02   -.120E+00 0.124E+01 0.267E+00   -.109E-01 -.135E-01 -.130E-02
   0.583E+02 -.333E+01 0.115E+02   -.590E+02 0.368E+01 -.111E+02   -.345E-01 0.301E+00 -.113E+01   0.974E-02 0.148E-01 0.148E-02
   -.387E+02 -.287E+02 -.100E+01   0.396E+02 0.283E+02 0.131E+01   -.103E+01 0.784E+00 0.416E+00   -.407E-02 0.194E-01 -.673E-02
   -.447E+02 0.153E+02 -.200E+02   0.440E+02 -.159E+02 0.202E+02   0.645E+00 0.639E+00 0.108E+00   -.138E-01 0.238E-01 -.884E-02
   -.252E+02 -.112E+02 0.943E+01   0.247E+02 0.102E+02 -.981E+01   0.156E+01 -.149E+00 0.339E+00   0.108E-02 0.373E-02 0.115E-01
   0.451E+02 -.136E+02 -.321E+01   -.455E+02 0.138E+02 0.350E+01   0.532E-01 0.535E-01 -.297E+00   0.604E-02 -.343E-02 -.109E-01
 -----------------------------------------------------------------------------------------------
   0.553E+01 -.154E+01 0.170E+01   0.568E-13 0.107E-13 -.488E-14   -.554E+01 0.152E+01 -.169E+01   0.958E-02 0.794E-02 -.127E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.68752      1.68903      5.49157        -1.607110      0.097325      0.798363
      6.03681      4.30608      6.18446         0.437020      0.030170     -0.276083
      1.81884      4.52893      1.70117        -0.284554      1.520909     -0.118685
      2.73594      0.32193      2.64803        -0.221181     -1.114764     -3.014711
      0.42929      0.02157      0.37145         1.405001      0.438710     -0.340728
      0.22383      0.04973      3.27435         0.547054     -1.187480      2.946368
      6.42749      3.17706      3.65024         0.760341      0.838824     -0.655138
      3.62456      3.23145      0.00199         0.045400     -0.168451     -0.696471
      3.74669      0.13308      0.27621        -0.991668     -2.341945     -0.156066
      5.04098      1.61140      2.13510         0.038964      0.721793      0.048640
      2.22168      1.27336      4.89058         0.023883      0.962563      1.271424
      5.04974      4.72200      2.06886        -0.781023      0.665507     -0.803723
      1.91050      4.54451      4.93529        -0.202211      0.359012      0.711826
      3.01917      3.02249      3.11390         0.005144      0.078032      0.330555
      1.06887      2.37201      1.03358         1.109280     -1.119879     -0.028383
      4.35031      5.58264      4.43535        -0.289521      0.211728     -0.019053
 -----------------------------------------------------------------------------------
    total drift:                               -0.005180     -0.007943     -0.001866


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.13164486 eV

  energy  without entropy=     -176.14244191  energy(sigma->0) =     -176.13524388
 
 d Force =-0.2389874E-01[-0.388E-01,-0.897E-02]  d Energy =-0.2385687E-01-0.419E-04
 d Force = 0.5953836E-01[-0.717E-01, 0.191E+00]  d Ewald  = 0.5948922E-01 0.491E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.131645  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.804951 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time    3.37: real time    3.39


----------------------------------------- Iteration   44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: real time    1.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.3832504E-01  (-0.1839348E-03)
 number of electron     111.9999936 magnetization 
 augmentation part       25.2384058 magnetization 

 Broyden mixing:
  rms(total) = 0.90934E-02    rms(broyden)= 0.90332E-02
  rms(prec ) = 0.16837E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6591.06281599
  -Hartree energ DENC   =      -889.45538109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08246449
  PAW double counting   =     15284.83495318   -14432.51950210
  entropy T*S    EENTRO =         0.00816321
  eigenvalues    EBANDS =      -257.14748007
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.09339689 eV

  energy without entropy =     -176.10156010  energy(sigma->0) =     -176.09611796


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6510277E-03  (-0.7183721E-03)
 number of electron     111.9999936 magnetization 
 augmentation part       25.2395426 magnetization 

 Broyden mixing:
  rms(total) = 0.98268E-02    rms(broyden)= 0.98171E-02
  rms(prec ) = 0.20072E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4625
  0.4625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6591.06281599
  -Hartree energ DENC   =      -889.49947571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08038422
  PAW double counting   =     15285.55016717   -14433.23438964
  entropy T*S    EENTRO =         0.00840474
  eigenvalues    EBANDS =      -257.10668473
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.09404792 eV

  energy without entropy =     -176.10245266  energy(sigma->0) =     -176.09684950


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




----------------------------------------- Iteration   44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.68

 eigenvalue-minimisations  :   931
 total energy-change (2. order) : 0.1530103E-03  (-0.1457453E-04)
 number of electron     111.9999936 magnetization 
 augmentation part       25.2382875 magnetization 

 Broyden mixing:
  rms(total) = 0.47323E-02    rms(broyden)= 0.47294E-02
  rms(prec ) = 0.63408E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8518
  1.2965  0.4072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6591.06281599
  -Hartree energ DENC   =      -889.49256146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08174747
  PAW double counting   =     15285.52179484   -14433.20640433
  entropy T*S    EENTRO =         0.00837821
  eigenvalues    EBANDS =      -257.11166917
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.09389491 eV

  energy without entropy =     -176.10227312  energy(sigma->0) =     -176.09668764


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




----------------------------------------- Iteration   44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.26: real time    0.26
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.57: real time    0.57

 eigenvalue-minimisations  :   662
 total energy-change (2. order) : 0.9076208E-05  (-0.4129169E-06)
 number of electron     111.9999936 magnetization 
 augmentation part       25.2382875 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6591.06281599
  -Hartree energ DENC   =      -889.46975910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08308945
  PAW double counting   =     15286.33931209   -14434.02496936
  entropy T*S    EENTRO =         0.00839106
  eigenvalues    EBANDS =      -257.13208555
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.09388583 eV

  energy without entropy =     -176.10227689  energy(sigma->0) =     -176.09668285


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3669       2 -36.3229       3 -36.9424       4 -36.4213       5 -33.8207
       6 -33.8010       7 -33.6943       8 -34.1177       9 -34.5951      10 -34.4485
      11 -34.6671      12 -34.6248      13 -39.2631      14 -38.7321      15 -38.6921
      16 -38.7214
 
 
 
 E-fermi :   6.6701     XC(G=0): -12.6528     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4897      2.00000
      2     -24.4667      2.00000
      3     -24.4229      2.00000
      4     -24.3837      2.00000
      5     -24.3388      2.00000
      6     -24.2950      2.00000
      7     -24.2106      2.00000
      8     -24.1710      2.00000
      9     -24.1386      2.00000
     10     -24.0603      2.00000
     11     -23.9978      2.00000
     12     -23.9419      2.00000
     13      -1.3689      2.00000
     14       1.1785      2.00000
     15       1.4194      2.00000
     16       1.5517      2.00000
     17       1.7265      2.00000
     18       1.7773      2.00000
     19       1.8941      2.00000
     20       2.1237      2.00000
     21       2.2396      2.00000
     22       2.3999      2.00000
     23       2.4677      2.00000
     24       2.5955      2.00000
     25       2.7161      2.00000
     26       2.9855      2.00000
     27       3.0331      2.00000
     28       3.0550      2.00000
     29       3.2282      2.00000
     30       3.3677      2.00000
     31       3.4456      2.00000
     32       3.4700      2.00000
     33       3.5612      2.00000
     34       3.6358      2.00000
     35       3.6587      2.00000
     36       3.8758      2.00000
     37       3.9563      2.00000
     38       4.1089      2.00000
     39       4.1696      2.00000
     40       4.3185      2.00000
     41       4.4378      2.00000
     42       4.5137      2.00000
     43       4.6628      2.00000
     44       4.7361      2.00000
     45       4.8739      2.00000
     46       5.0280      2.00000
     47       5.1255      2.00000
     48       5.4028      2.00000
     49       5.4144      2.00000
     50       5.5026      2.00000
     51       5.6810      2.00000
     52       5.7112      2.00000
     53       5.9482      2.00000
     54       6.0943      2.00000
     55       6.2832      2.00000
     56       6.3452      2.00008
     57       6.7537      0.01576
     58       6.8772     -0.01585
     59       7.2694     -0.00000
     60       7.4645     -0.00000
     61       7.4815     -0.00000
     62       7.6320     -0.00000
     63       7.7181     -0.00000
     64       7.7487     -0.00000
     65       7.9509     -0.00000
     66       8.0605     -0.00000
     67       8.1311     -0.00000
     68       8.1559     -0.00000
     69       8.3192     -0.00000
     70       8.4502     -0.00000
     71       8.5349     -0.00000
     72       8.6444     -0.00000
     73       8.8836     -0.00000
     74       8.9316     -0.00000
     75       9.1505     -0.00000
     76       9.2283     -0.00000
     77       9.2800     -0.00000
     78       9.4331     -0.00000
     79       9.4996      0.00000
     80       9.5621      0.00000
     81       9.6809      0.00000
     82       9.7838      0.00000
     83       9.9391      0.00000
     84      10.0815      0.00000
     85      10.1692      0.00000
     86      10.3255      0.00000
     87      10.3636      0.00000
     88      10.4579      0.00000
     89      10.6147      0.00000
     90      10.7194      0.00000
     91      10.8510      0.00000
     92      10.8951      0.00000
     93      10.9681      0.00000
     94      11.1981      0.00000
     95      11.3108      0.00000
     96      11.4537      0.00000
     97      11.5364      0.00000
     98      11.6674      0.00000
     99      11.7372      0.00000
    100      11.9540      0.00000
    101      12.1984      0.00000
    102      12.5747      0.00000
    103      12.7217      0.00000
    104      12.9271      0.00000
    105      13.3578      0.00000
    106      14.6947      0.00000
    107      14.9217      0.00000
    108      15.6103      0.00000
    109      16.0851      0.00000
    110      16.4247      0.00000
    111      16.7586      0.00000
    112      16.9159      0.00000
    113      17.3251      0.00000
    114      17.4456      0.00000
    115      17.8081      0.00000
    116      18.0387      0.00000
    117      18.0871      0.00000
    118      18.5494      0.00000
    119      18.8710      0.00000
    120      19.1095      0.00000
    121      19.4098      0.00000
    122      19.4838      0.00000
    123      19.5004      0.00000
    124      19.9740      0.00000
    125      20.3231      0.00000
    126      20.3628      0.00000
    127      20.4225      0.00000
    128      20.4465      0.00000
    129      20.4901      0.00000
    130      20.6607      0.00000
    131      20.7135      0.00000
    132      20.8337      0.00000
    133      21.1993      0.00000
    134      21.4397      0.00000
    135      21.6886      0.00000
    136      21.8115      0.00000
    137      22.2293      0.00000
    138      22.3325      0.00000
    139      22.5413      0.00000
    140      22.6953      0.00000
    141      22.8537      0.00000
    142      22.8999      0.00000
    143      23.0587      0.00000
    144      23.2365      0.00000
    145      23.2811      0.00000
    146      23.5264      0.00000
    147      23.7278      0.00000
    148      23.8923      0.00000
    149      24.1012      0.00000
    150      24.3902      0.00000
    151      24.9119      0.00000
    152      24.9875      0.00000
    153      25.0631      0.00000
    154      25.2516      0.00000
    155      25.3647      0.00000
    156      25.4582      0.00000
    157      25.5711      0.00000
    158      25.7927      0.00000
    159      25.9683      0.00000
    160      26.0222      0.00000
    161      26.3653      0.00000
    162      26.5185      0.00000
    163      26.9397      0.00000
    164      27.0344      0.00000
    165      27.2845      0.00000
    166      27.5595      0.00000
    167      27.9215      0.00000
    168      28.0437      0.00000
    169      28.1943      0.00000
    170      28.5008      0.00000
    171      28.5709      0.00000
    172      28.7095      0.00000
    173      28.9354      0.00000
    174      29.0000      0.00000
    175      29.1764      0.00000
    176      29.3347      0.00000
    177      29.6635      0.00000
    178      29.8839      0.00000
    179      30.0468      0.00000
    180      30.3923      0.00000
    181      30.4485      0.00000
    182      30.6309      0.00000
    183      30.8945      0.00000
    184      31.3639      0.00000
    185      31.4827      0.00000
    186      31.5739      0.00000
    187      31.5917      0.00000
    188      31.9096      0.00000
    189      32.0860      0.00000
    190      32.1426      0.00000
    191      32.3844      0.00000
    192      32.4594      0.00000
    193      32.7777      0.00000
    194      32.8962      0.00000
    195      32.9613      0.00000
    196      33.0562      0.00000
    197      33.2412      0.00000
    198      33.3184      0.00000
    199      33.5478      0.00000
    200      33.6082      0.00000
    201      33.8629      0.00000
    202      33.8779      0.00000
    203      33.9994      0.00000
    204      34.2459      0.00000
    205      34.4270      0.00000
    206      34.4672      0.00000
    207      34.5053      0.00000
    208      34.5897      0.00000
    209      34.6726      0.00000
    210      34.7899      0.00000
    211      35.0490      0.00000
    212      35.1994      0.00000
    213      35.2820      0.00000
    214      35.3786      0.00000
    215      35.5996      0.00000
    216      35.8173      0.00000
    217      35.8206      0.00000
    218      36.0477      0.00000
    219      36.2772      0.00000
    220      36.3946      0.00000
    221      36.5211      0.00000
    222      36.6742      0.00000
    223      36.8899      0.00000
    224      37.0292      0.00000
    225      37.2579      0.00000
    226      37.3907      0.00000
    227      37.4885      0.00000
    228      37.6039      0.00000
    229      37.9000      0.00000
    230      37.9619      0.00000
    231      38.1463      0.00000
    232      38.2323      0.00000
    233      38.3554      0.00000
    234      38.4266      0.00000
    235      38.5292      0.00000
    236      38.6848      0.00000
    237      38.8045      0.00000
    238      39.0005      0.00000
    239      39.0822      0.00000
    240      39.2631      0.00000
    241      39.3916      0.00000
    242      39.4848      0.00000
    243      39.6934      0.00000
    244      39.8252      0.00000
    245      40.0082      0.00000
    246      40.1888      0.00000
    247      40.3866      0.00000
    248      40.5384      0.00000
    249      40.5784      0.00000
    250      40.8128      0.00000
    251      40.8829      0.00000
    252      40.9959      0.00000
    253      41.0292      0.00000
    254      41.1330      0.00000
    255      41.1648      0.00000
    256      41.2727      0.00000
    257      41.2858      0.00000
    258      41.3631      0.00000
    259      41.4736      0.00000
    260      41.5573      0.00000
    261      41.5883      0.00000
    262      41.6656      0.00000
    263      41.7046      0.00000
    264      41.7308      0.00000
    265      41.7776      0.00000
    266      41.8101      0.00000
    267      41.8166      0.00000
    268      41.8518      0.00000
    269      41.8598      0.00000
    270      41.9172      0.00000
    271      41.9430      0.00000
    272      41.9890      0.00000
    273      41.9981      0.00000
    274      42.0374      0.00000
    275      42.0726      0.00000
    276      42.1417      0.00000
    277      42.1910      0.00000
    278      42.2355      0.00000
    279      42.2507      0.00000
    280      42.2588      0.00000
    281      42.2937      0.00000
    282      42.3306      0.00000
    283      42.3396      0.00000
    284      42.3874      0.00000
    285      42.4186      0.00000
    286      42.4401      0.00000
    287      42.4899      0.00000
    288      42.5396      0.00000
    289      42.6421      0.00000
    290      42.6859      0.00000
    291      42.7198      0.00000
    292      42.8429      0.00000
    293      43.0820      0.00000
    294      43.2298      0.00000
    295      43.3328      0.00000
    296      43.3862      0.00000
    297      43.6037      0.00000
    298      43.7340      0.00000
    299      43.8829      0.00000
    300      44.0295      0.00000
    301      44.0765      0.00000
    302      44.4524      0.00000
    303      44.6198      0.00000
    304      44.7880      0.00000
    305      44.9720      0.00000
    306      45.0012      0.00000
    307      45.3100      0.00000
    308      45.7246      0.00000
    309      45.8740      0.00000
    310      45.9194      0.00000
    311      46.0283      0.00000
    312      46.1268      0.00000
    313      46.2894      0.00000
    314      46.5074      0.00000
    315      46.7133      0.00000
    316      46.7343      0.00000
    317      46.8103      0.00000
    318      46.9471      0.00000
    319      47.0262      0.00000
    320      47.1503      0.00000
    321      47.2098      0.00000
    322      47.2493      0.00000
    323      47.2861      0.00000
    324      47.3552      0.00000
    325      47.4819      0.00000
    326      47.5431      0.00000
    327      47.6020      0.00000
    328      47.6912      0.00000
    329      47.7301      0.00000
    330      47.7673      0.00000
    331      47.8158      0.00000
    332      47.9476      0.00000
    333      47.9583      0.00000
    334      48.0923      0.00000
    335      48.2706      0.00000
    336      48.3759      0.00000
    337      48.4288      0.00000
    338      48.5663      0.00000
    339      48.8125      0.00000
    340      48.9073      0.00000
    341      49.0485      0.00000
    342      49.0925      0.00000
    343      49.1798      0.00000
    344      49.4540      0.00000
    345      49.6686      0.00000
    346      49.7816      0.00000
    347      49.9939      0.00000
    348      50.1311      0.00000
    349      50.2547      0.00000
    350      50.3660      0.00000
    351      50.4665      0.00000
    352      50.4883      0.00000
    353      50.6978      0.00000
    354      50.8414      0.00000
    355      50.9974      0.00000
    356      51.3377      0.00000
    357      51.3532      0.00000
    358      51.5754      0.00000
    359      51.7631      0.00000
    360      51.8104      0.00000
    361      52.0001      0.00000
    362      52.2217      0.00000
    363      52.3745      0.00000
    364      52.5792      0.00000
    365      52.6210      0.00000
    366      52.7314      0.00000
    367      52.8944      0.00000
    368      52.9364      0.00000
    369      53.1196      0.00000
    370      53.1674      0.00000
    371      53.3336      0.00000
    372      53.4848      0.00000
    373      53.6814      0.00000
    374      53.8117      0.00000
    375      53.9258      0.00000
    376      54.1852      0.00000
    377      54.3271      0.00000
    378      54.4714      0.00000
    379      54.5419      0.00000
    380      54.6380      0.00000
    381      54.7350      0.00000
    382      54.8463      0.00000
    383      55.0244      0.00000
    384      55.1870      0.00000
    385      55.3006      0.00000
    386      55.4602      0.00000
    387      55.5402      0.00000
    388      55.7093      0.00000
    389      55.8638      0.00000
    390      55.9525      0.00000
    391      56.1212      0.00000
    392      56.3360      0.00000
    393      56.4982      0.00000
    394      56.6221      0.00000
    395      56.7312      0.00000
    396      56.7823      0.00000
    397      56.9316      0.00000
    398      57.0915      0.00000
    399      57.2651      0.00000
    400      57.3262      0.00000
    401      57.5435      0.00000
    402      57.7449      0.00000
    403      57.7634      0.00000
    404      57.8414      0.00000
    405      57.9298      0.00000
    406      58.0265      0.00000
    407      58.3378      0.00000
    408      58.3700      0.00000
    409      58.5064      0.00000
    410      58.5696      0.00000
    411      58.8053      0.00000
    412      58.9904      0.00000
    413      59.0600      0.00000
    414      59.2196      0.00000
    415      59.3070      0.00000
    416      59.4324      0.00000
    417      59.5663      0.00000
    418      59.6502      0.00000
    419      59.8212      0.00000
    420      60.0152      0.00000
    421      60.0698      0.00000
    422      60.3337      0.00000
    423      60.3583      0.00000
    424      60.5763      0.00000
    425      60.7414      0.00000
    426      60.9144      0.00000
    427      61.0175      0.00000
    428      61.0502      0.00000
    429      61.1410      0.00000
    430      61.2688      0.00000
    431      61.3979      0.00000
    432      61.4794      0.00000
    433      61.6269      0.00000
    434      61.9431      0.00000
    435      62.0435      0.00000
    436      62.2015      0.00000
    437      62.2205      0.00000
    438      62.2748      0.00000
    439      62.4460      0.00000
    440      62.6057      0.00000
    441      62.8414      0.00000
    442      62.8967      0.00000
    443      63.1377      0.00000
    444      63.2235      0.00000
    445      63.3466      0.00000
    446      63.5581      0.00000
    447      63.5671      0.00000
    448      63.7247      0.00000
    449      63.9507      0.00000
    450      64.0530      0.00000
    451      64.1695      0.00000
    452      64.2377      0.00000
    453      64.2686      0.00000
    454      64.5145      0.00000
    455      64.6503      0.00000
    456      64.7157      0.00000
    457      64.7879      0.00000
    458      64.8581      0.00000
    459      65.0611      0.00000
    460      65.1545      0.00000
    461      65.2772      0.00000
    462      65.3807      0.00000
    463      65.5118      0.00000
    464      65.6608      0.00000
    465      65.9413      0.00000
    466      65.9974      0.00000
    467      66.2045      0.00000
    468      66.2515      0.00000
    469      66.3632      0.00000
    470      66.5268      0.00000
    471      66.6312      0.00000
    472      66.8495      0.00000
    473      66.9089      0.00000
    474      67.0553      0.00000
    475      67.5038      0.00000
    476      67.5636      0.00000
    477      67.7719      0.00000
    478      67.8982      0.00000
    479      68.0703      0.00000
    480      68.3644      0.00000
    481      68.4902      0.00000
    482      68.8057      0.00000
    483      69.0298      0.00000
    484      69.2516      0.00000
    485      69.6322      0.00000
    486      69.7445      0.00000
    487      69.8035      0.00000
    488      70.1019      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.176   0.005  -0.012  -0.006   0.004  -7.402   0.005  -0.012
  0.005  -7.197   0.007   0.002  -0.003   0.005  -7.423   0.007
 -0.012   0.007  -7.221   0.003   0.001  -0.012   0.007  -7.447
 -0.006   0.002   0.003  -7.195   0.001  -0.006   0.002   0.003
  0.004  -0.003   0.001   0.001  -7.201   0.004  -0.003   0.001
 -7.402   0.005  -0.012  -0.006   0.004  -7.618   0.005  -0.012
  0.005  -7.423   0.007   0.002  -0.003   0.005  -7.639   0.007
 -0.012   0.007  -7.447   0.003   0.001  -0.012   0.007  -7.663
 -0.006   0.002   0.003  -7.421   0.001  -0.006   0.002   0.003
  0.004  -0.003   0.001   0.001  -7.427   0.004  -0.003   0.001
 -0.004   0.002   0.010  -0.004  -0.000  -0.004   0.002   0.010
 -0.007   0.006   0.020  -0.007   0.000  -0.007   0.006   0.020
  0.028  -0.010  -0.000  -0.010  -0.010   0.028  -0.010  -0.000
 -0.010   0.016  -0.028   0.030   0.002  -0.010   0.016  -0.028
  0.007  -0.010  -0.004  -0.006   0.010   0.007  -0.010  -0.004
  0.039  -0.011  -0.001  -0.011  -0.011   0.039  -0.011  -0.000
 -0.011   0.021  -0.031   0.041   0.002  -0.012   0.021  -0.032
  0.011  -0.011  -0.008  -0.006   0.017   0.011  -0.012  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.219  -0.044   0.072  -0.410  -0.125  -2.978   0.102  -0.161   0.351   0.176  -0.143  -0.000  -0.051  -0.005  -0.035   0.006
 -0.044   2.598  -0.358  -0.052   0.419   0.108  -3.465   0.445  -0.035  -0.501  -0.052  -0.017  -0.065  -0.026  -0.024   0.011
  0.072  -0.358   2.508  -0.144   0.079  -0.146   0.426  -3.574   0.090  -0.144  -0.096   0.002   0.015  -0.085   0.035  -0.000
 -0.410  -0.052  -0.144   1.985  -0.068   0.350  -0.028   0.099  -2.793   0.052   0.214  -0.001  -0.049  -0.114  -0.106   0.003
 -0.125   0.419   0.079  -0.068   2.270   0.180  -0.489  -0.140   0.045  -3.312   0.040  -0.004   0.020   0.016  -0.093   0.002
 -2.978   0.108  -0.146   0.350   0.180   4.846  -0.160   0.198  -0.407  -0.187   0.046  -0.008   0.055   0.010  -0.011   0.001
  0.102  -3.465   0.426  -0.028  -0.489  -0.160   5.415  -0.476   0.084   0.587  -0.177   0.012   0.097  -0.010   0.000  -0.019
 -0.161   0.445  -3.574   0.099  -0.140   0.198  -0.476   5.363  -0.044   0.218   0.019   0.004  -0.035   0.091  -0.017   0.003
  0.351  -0.035   0.090  -2.793   0.045  -0.407   0.084  -0.044   4.623  -0.062  -0.194  -0.001  -0.023   0.202   0.202  -0.003
  0.176  -0.501  -0.144   0.052  -3.312  -0.187   0.587   0.218  -0.062   5.103  -0.140   0.004  -0.106   0.026   0.152   0.005
 -0.143  -0.052  -0.096   0.214   0.040   0.046  -0.177   0.019  -0.194  -0.140   1.988  -0.091  -0.017   0.083   0.061   0.004
 -0.000  -0.017   0.002  -0.001  -0.004  -0.008   0.012   0.004  -0.001   0.004  -0.091   0.006   0.001  -0.002  -0.002  -0.000
 -0.051  -0.065   0.015  -0.049   0.020   0.055   0.097  -0.035  -0.023  -0.106  -0.017   0.001   0.273   0.010  -0.005  -0.030
 -0.005  -0.026  -0.085  -0.114   0.016   0.010  -0.010   0.091   0.202   0.026   0.083  -0.002   0.010   0.260   0.017  -0.002
 -0.035  -0.024   0.035  -0.106  -0.093  -0.011   0.000  -0.017   0.202   0.152   0.061  -0.002  -0.005   0.017   0.253  -0.001
  0.006   0.011  -0.000   0.003   0.002   0.001  -0.019   0.003  -0.003   0.005   0.004  -0.000  -0.030  -0.002  -0.001   0.004
 -0.001  -0.001   0.019   0.013  -0.003  -0.006   0.010  -0.028  -0.013  -0.000  -0.011   0.000  -0.002  -0.029  -0.001   0.000
  0.001   0.001  -0.006   0.017   0.010   0.004  -0.004   0.005  -0.029  -0.018  -0.002   0.000   0.000  -0.002  -0.029   0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.624E+02 0.113E+02 0.468E+01   -.627E+02 -.118E+02 -.284E+01   -.140E+01 0.221E+00 -.104E+01   0.142E-02 -.124E-01 0.712E-02
   0.164E+02 0.147E+02 -.310E+01   -.158E+02 -.166E+02 0.102E+01   -.703E-01 0.209E+01 0.187E+01   0.788E-02 0.128E-01 0.764E-02
   -.447E+02 -.169E+02 -.851E+00   0.437E+02 0.190E+02 -.342E+00   0.520E+00 -.254E+00 0.942E+00   0.206E-02 0.153E-03 0.639E-03
   -.680E+02 -.481E+01 0.224E+01   0.683E+02 0.426E+01 -.284E+01   -.637E+00 -.857E+00 -.223E+01   -.766E-02 0.183E-02 0.722E-02
   -.340E+02 0.722E+01 0.417E+02   0.369E+02 -.674E+01 -.404E+02   -.168E+01 -.316E-01 -.178E+01   0.270E-01 -.967E-02 0.973E-02
   0.892E+01 0.158E+02 -.547E+02   -.776E+01 -.169E+02 0.585E+02   -.588E+00 -.151E+00 -.839E+00   0.259E-01 -.136E-01 -.463E-02
   0.223E+02 -.132E+02 0.643E+01   -.194E+02 0.154E+02 -.737E+01   -.223E+01 -.120E+01 0.292E+00   0.279E-01 0.184E-01 -.151E-01
   0.752E+01 0.224E+02 0.431E+01   -.920E+01 -.234E+02 -.482E+01   0.170E+01 0.734E+00 -.162E+00   -.342E-01 0.116E-01 0.176E-02
   0.169E+02 0.540E+01 0.234E+01   -.164E+02 -.549E+01 -.295E+01   -.146E+01 -.225E+01 0.364E+00   -.115E-01 -.447E-02 -.823E-03
   0.693E+02 -.315E+01 0.135E+02   -.684E+02 0.363E+01 -.147E+02   -.831E+00 0.447E+00 0.120E+01   -.552E-02 -.962E-02 0.616E-04
   -.432E+02 0.398E+01 -.114E+02   0.433E+02 -.427E+01 0.124E+02   -.123E+00 0.126E+01 0.289E+00   0.236E-02 -.642E-02 -.487E-02
   0.569E+02 -.407E+01 0.100E+02   -.576E+02 0.445E+01 -.964E+01   0.635E-01 0.302E+00 -.105E+01   -.555E-02 0.931E-02 0.105E-02
   -.387E+02 -.301E+02 -.743E+00   0.396E+02 0.296E+02 0.103E+01   -.997E+00 0.794E+00 0.399E+00   0.119E-01 0.926E-02 -.723E-03
   -.463E+02 0.148E+02 -.209E+02   0.458E+02 -.155E+02 0.213E+02   0.596E+00 0.694E+00 0.879E-01   -.804E-02 -.172E-02 0.125E-02
   -.252E+02 -.111E+02 0.109E+02   0.247E+02 0.101E+02 -.113E+02   0.179E+01 -.214E+00 0.387E+00   0.154E-01 -.163E-02 0.183E-03
   0.448E+02 -.139E+02 -.282E+01   -.451E+02 0.141E+02 0.299E+01   -.111E-01 0.480E-01 -.307E+00   -.127E-01 0.170E-02 -.478E-02
 -----------------------------------------------------------------------------------------------
   0.530E+01 -.164E+01 0.158E+01   -.782E-13 -.178E-14 0.133E-13   -.535E+01 0.163E+01 -.158E+01   0.366E-01 0.551E-02 0.569E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.69374      1.70007      5.49578        -1.675301     -0.216077      0.811842
      6.03957      4.29871      6.17925         0.505645      0.261233     -0.206343
      1.82985      4.52123      1.70740        -0.466208      1.850203     -0.250566
      2.73648      0.33556      2.63966        -0.267282     -1.402565     -2.823651
      0.43705      0.02018      0.37886         1.252178      0.430657     -0.505595
      0.22211      0.05489      3.27539         0.605296     -1.305234      2.942638
      6.43120      3.16903      3.64638         0.669595      0.973852     -0.663470
      3.62516      3.23495      0.00156        -0.012128     -0.188503     -0.668586
      3.74723      0.13416      0.27756        -0.992532     -2.345534     -0.255189
      5.03914      1.59964      2.13193         0.025176      0.918223      0.060619
      2.22645      1.27939      4.89065         0.012333      0.960786      1.269838
      5.04443      4.71764      2.06285        -0.643824      0.697985     -0.647193
      1.90738      4.54420      4.93463        -0.136497      0.363795      0.686611
      3.01636      3.02201      3.11307         0.112668      0.023740      0.446184
      1.06017      2.37747      1.03880         1.325451     -1.273902     -0.053167
      4.35086      5.58221      4.43879        -0.321025      0.247860     -0.146020
 -----------------------------------------------------------------------------------
    total drift:                               -0.006456     -0.003481     -0.002048


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.09388583 eV

  energy  without entropy=     -176.10227689  energy(sigma->0) =     -176.09668285
 
 d Force =-0.3782885E-01[-0.525E-01,-0.231E-01]  d Energy =-0.3775903E-01-0.698E-04
 d Force =-0.2669928E-01[-0.152E+00, 0.987E-01]  d Ewald  =-0.2675972E-01 0.604E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.093886  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.767192 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time    3.97: real time    3.99


----------------------------------------- Iteration   45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.20: real time    1.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.24

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.5106614E-01  (-0.2594137E-03)
 number of electron     111.9999940 magnetization 
 augmentation part       25.2397554 magnetization 

 Broyden mixing:
  rms(total) = 0.68875E-02    rms(broyden)= 0.68797E-02
  rms(prec ) = 0.10422E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.97087976
  -Hartree energ DENC   =      -889.31619824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10069669
  PAW double counting   =     15285.40204786   -14433.12982765
  entropy T*S    EENTRO =         0.00715158
  eigenvalues    EBANDS =      -257.26555632
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.04282877 eV

  energy without entropy =     -176.04998034  energy(sigma->0) =     -176.04521262


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5597164E-03  (-0.6108709E-03)
 number of electron     111.9999940 magnetization 
 augmentation part       25.2399277 magnetization 

 Broyden mixing:
  rms(total) = 0.59496E-02    rms(broyden)= 0.59471E-02
  rms(prec ) = 0.10439E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6344
  0.6344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.97087976
  -Hartree energ DENC   =      -889.27423203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10355552
  PAW double counting   =     15284.42439195   -14432.15166520
  entropy T*S    EENTRO =         0.00710451
  eigenvalues    EBANDS =      -257.30568289
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.04338848 eV

  energy without entropy =     -176.05049299  energy(sigma->0) =     -176.04575665


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




----------------------------------------- Iteration   45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: real time    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.64: real time    0.65

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.4535122E-04  (-0.1403637E-04)
 number of electron     111.9999940 magnetization 
 augmentation part       25.2399277 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.97087976
  -Hartree energ DENC   =      -889.29049553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10268974
  PAW double counting   =     15284.13059754   -14431.85657435
  entropy T*S    EENTRO =         0.00712093
  eigenvalues    EBANDS =      -257.29155270
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.04334313 eV

  energy without entropy =     -176.05046407  energy(sigma->0) =     -176.04571678


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3673       2 -36.3200       3 -36.9376       4 -36.4147       5 -33.8343
       6 -33.8026       7 -33.7008       8 -34.1167       9 -34.5877      10 -34.4362
      11 -34.6716      12 -34.6432      13 -39.2577      14 -38.7162      15 -38.6898
      16 -38.7286
 
 
 
 E-fermi :   6.6510     XC(G=0): -12.6523     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4911      2.00000
      2     -24.4715      2.00000
      3     -24.4228      2.00000
      4     -24.3852      2.00000
      5     -24.3452      2.00000
      6     -24.3002      2.00000
      7     -24.2141      2.00000
      8     -24.1709      2.00000
      9     -24.1436      2.00000
     10     -24.0683      2.00000
     11     -24.0019      2.00000
     12     -23.9434      2.00000
     13      -1.3676      2.00000
     14       1.1757      2.00000
     15       1.4205      2.00000
     16       1.5519      2.00000
     17       1.7259      2.00000
     18       1.7706      2.00000
     19       1.8971      2.00000
     20       2.1268      2.00000
     21       2.2413      2.00000
     22       2.3894      2.00000
     23       2.4612      2.00000
     24       2.6031      2.00000
     25       2.7165      2.00000
     26       2.9805      2.00000
     27       3.0397      2.00000
     28       3.0526      2.00000
     29       3.2293      2.00000
     30       3.3646      2.00000
     31       3.4466      2.00000
     32       3.4532      2.00000
     33       3.5594      2.00000
     34       3.6350      2.00000
     35       3.6509      2.00000
     36       3.8667      2.00000
     37       3.9612      2.00000
     38       4.1094      2.00000
     39       4.1540      2.00000
     40       4.3244      2.00000
     41       4.4366      2.00000
     42       4.5111      2.00000
     43       4.6602      2.00000
     44       4.7353      2.00000
     45       4.8737      2.00000
     46       5.0340      2.00000
     47       5.1218      2.00000
     48       5.3991      2.00000
     49       5.4083      2.00000
     50       5.4944      2.00000
     51       5.6929      2.00000
     52       5.7253      2.00000
     53       5.9580      2.00000
     54       6.1043      2.00000
     55       6.2816      2.00001
     56       6.3364      2.00015
     57       6.7367      0.00604
     58       6.8853     -0.00619
     59       7.2719     -0.00000
     60       7.4656     -0.00000
     61       7.4781     -0.00000
     62       7.6480     -0.00000
     63       7.7204     -0.00000
     64       7.7585     -0.00000
     65       7.9491     -0.00000
     66       8.0680     -0.00000
     67       8.1248     -0.00000
     68       8.1478     -0.00000
     69       8.3151     -0.00000
     70       8.4411     -0.00000
     71       8.5424     -0.00000
     72       8.6471     -0.00000
     73       8.8609     -0.00000
     74       8.9338     -0.00000
     75       9.1502     -0.00000
     76       9.2294     -0.00000
     77       9.2645     -0.00000
     78       9.4327     -0.00000
     79       9.4933      0.00000
     80       9.5647      0.00000
     81       9.6826      0.00000
     82       9.7832      0.00000
     83       9.9428      0.00000
     84      10.0823      0.00000
     85      10.1705      0.00000
     86      10.3274      0.00000
     87      10.3807      0.00000
     88      10.4584      0.00000
     89      10.6038      0.00000
     90      10.7222      0.00000
     91      10.8440      0.00000
     92      10.9043      0.00000
     93      10.9670      0.00000
     94      11.1950      0.00000
     95      11.3024      0.00000
     96      11.4589      0.00000
     97      11.5481      0.00000
     98      11.6614      0.00000
     99      11.7491      0.00000
    100      11.9574      0.00000
    101      12.2001      0.00000
    102      12.5847      0.00000
    103      12.7465      0.00000
    104      12.9115      0.00000
    105      13.3650      0.00000
    106      14.7047      0.00000
    107      14.9069      0.00000
    108      15.6067      0.00000
    109      16.0798      0.00000
    110      16.4195      0.00000
    111      16.7563      0.00000
    112      16.9124      0.00000
    113      17.3264      0.00000
    114      17.4391      0.00000
    115      17.8216      0.00000
    116      18.0345      0.00000
    117      18.0954      0.00000
    118      18.5615      0.00000
    119      18.8617      0.00000
    120      19.1137      0.00000
    121      19.4128      0.00000
    122      19.4907      0.00000
    123      19.5064      0.00000
    124      19.9880      0.00000
    125      20.3223      0.00000
    126      20.3582      0.00000
    127      20.4043      0.00000
    128      20.4537      0.00000
    129      20.4841      0.00000
    130      20.6731      0.00000
    131      20.6945      0.00000
    132      20.8636      0.00000
    133      21.1992      0.00000
    134      21.4176      0.00000
    135      21.6886      0.00000
    136      21.8060      0.00000
    137      22.2481      0.00000
    138      22.3215      0.00000
    139      22.5545      0.00000
    140      22.6896      0.00000
    141      22.8696      0.00000
    142      22.8818      0.00000
    143      23.0803      0.00000
    144      23.2518      0.00000
    145      23.2926      0.00000
    146      23.5279      0.00000
    147      23.7360      0.00000
    148      23.8872      0.00000
    149      24.1199      0.00000
    150      24.3677      0.00000
    151      24.9121      0.00000
    152      24.9664      0.00000
    153      25.0946      0.00000
    154      25.2485      0.00000
    155      25.3573      0.00000
    156      25.4573      0.00000
    157      25.5833      0.00000
    158      25.7788      0.00000
    159      25.9408      0.00000
    160      26.0294      0.00000
    161      26.3772      0.00000
    162      26.5181      0.00000
    163      26.9188      0.00000
    164      27.0247      0.00000
    165      27.2992      0.00000
    166      27.5456      0.00000
    167      27.9305      0.00000
    168      28.0430      0.00000
    169      28.1873      0.00000
    170      28.4837      0.00000
    171      28.5575      0.00000
    172      28.7200      0.00000
    173      28.9144      0.00000
    174      29.0166      0.00000
    175      29.1865      0.00000
    176      29.3152      0.00000
    177      29.6544      0.00000
    178      29.8867      0.00000
    179      30.0396      0.00000
    180      30.3938      0.00000
    181      30.4574      0.00000
    182      30.6367      0.00000
    183      30.8816      0.00000
    184      31.3620      0.00000
    185      31.4705      0.00000
    186      31.5907      0.00000
    187      31.5997      0.00000
    188      31.9272      0.00000
    189      32.0910      0.00000
    190      32.1516      0.00000
    191      32.3990      0.00000
    192      32.4683      0.00000
    193      32.7692      0.00000
    194      32.8953      0.00000
    195      32.9510      0.00000
    196      33.0782      0.00000
    197      33.2369      0.00000
    198      33.3263      0.00000
    199      33.5492      0.00000
    200      33.6062      0.00000
    201      33.8652      0.00000
    202      33.8801      0.00000
    203      34.0107      0.00000
    204      34.2648      0.00000
    205      34.4347      0.00000
    206      34.4774      0.00000
    207      34.5056      0.00000
    208      34.5936      0.00000
    209      34.6718      0.00000
    210      34.7747      0.00000
    211      35.0668      0.00000
    212      35.2145      0.00000
    213      35.2596      0.00000
    214      35.3657      0.00000
    215      35.6155      0.00000
    216      35.7989      0.00000
    217      35.8208      0.00000
    218      36.0693      0.00000
    219      36.2757      0.00000
    220      36.3925      0.00000
    221      36.5090      0.00000
    222      36.6544      0.00000
    223      36.8855      0.00000
    224      37.0288      0.00000
    225      37.2737      0.00000
    226      37.3869      0.00000
    227      37.4897      0.00000
    228      37.6141      0.00000
    229      37.8923      0.00000
    230      37.9746      0.00000
    231      38.1605      0.00000
    232      38.2245      0.00000
    233      38.3387      0.00000
    234      38.4030      0.00000
    235      38.5302      0.00000
    236      38.6992      0.00000
    237      38.7992      0.00000
    238      39.0064      0.00000
    239      39.0858      0.00000
    240      39.2710      0.00000
    241      39.3780      0.00000
    242      39.5106      0.00000
    243      39.7173      0.00000
    244      39.8276      0.00000
    245      40.0059      0.00000
    246      40.1733      0.00000
    247      40.3963      0.00000
    248      40.5213      0.00000
    249      40.5788      0.00000
    250      40.8113      0.00000
    251      40.8942      0.00000
    252      41.0068      0.00000
    253      41.0404      0.00000
    254      41.1418      0.00000
    255      41.1565      0.00000
    256      41.2716      0.00000
    257      41.3091      0.00000
    258      41.3745      0.00000
    259      41.4673      0.00000
    260      41.5581      0.00000
    261      41.5774      0.00000
    262      41.6660      0.00000
    263      41.7057      0.00000
    264      41.7336      0.00000
    265      41.7744      0.00000
    266      41.8120      0.00000
    267      41.8233      0.00000
    268      41.8525      0.00000
    269      41.8653      0.00000
    270      41.9138      0.00000
    271      41.9389      0.00000
    272      41.9868      0.00000
    273      41.9888      0.00000
    274      42.0329      0.00000
    275      42.0706      0.00000
    276      42.1405      0.00000
    277      42.1770      0.00000
    278      42.2397      0.00000
    279      42.2480      0.00000
    280      42.2537      0.00000
    281      42.2888      0.00000
    282      42.3307      0.00000
    283      42.3452      0.00000
    284      42.3865      0.00000
    285      42.4160      0.00000
    286      42.4352      0.00000
    287      42.4905      0.00000
    288      42.5459      0.00000
    289      42.6455      0.00000
    290      42.6854      0.00000
    291      42.7182      0.00000
    292      42.8366      0.00000
    293      43.0774      0.00000
    294      43.2329      0.00000
    295      43.3377      0.00000
    296      43.3784      0.00000
    297      43.5859      0.00000
    298      43.7550      0.00000
    299      43.8820      0.00000
    300      44.0075      0.00000
    301      44.0675      0.00000
    302      44.4384      0.00000
    303      44.6382      0.00000
    304      44.7699      0.00000
    305      44.9722      0.00000
    306      44.9999      0.00000
    307      45.3273      0.00000
    308      45.7139      0.00000
    309      45.8783      0.00000
    310      45.9130      0.00000
    311      46.0053      0.00000
    312      46.1320      0.00000
    313      46.2893      0.00000
    314      46.5176      0.00000
    315      46.7117      0.00000
    316      46.7453      0.00000
    317      46.8168      0.00000
    318      46.9448      0.00000
    319      47.0349      0.00000
    320      47.1426      0.00000
    321      47.2072      0.00000
    322      47.2500      0.00000
    323      47.2887      0.00000
    324      47.3615      0.00000
    325      47.4919      0.00000
    326      47.5484      0.00000
    327      47.6043      0.00000
    328      47.7031      0.00000
    329      47.7427      0.00000
    330      47.7681      0.00000
    331      47.8246      0.00000
    332      47.9452      0.00000
    333      47.9661      0.00000
    334      48.0945      0.00000
    335      48.2451      0.00000
    336      48.3575      0.00000
    337      48.4262      0.00000
    338      48.5721      0.00000
    339      48.8403      0.00000
    340      48.8881      0.00000
    341      49.0481      0.00000
    342      49.1104      0.00000
    343      49.1745      0.00000
    344      49.4558      0.00000
    345      49.6693      0.00000
    346      49.7893      0.00000
    347      49.9726      0.00000
    348      50.1058      0.00000
    349      50.2527      0.00000
    350      50.3724      0.00000
    351      50.4862      0.00000
    352      50.4992      0.00000
    353      50.7054      0.00000
    354      50.8627      0.00000
    355      50.9833      0.00000
    356      51.3154      0.00000
    357      51.3418      0.00000
    358      51.5826      0.00000
    359      51.7605      0.00000
    360      51.8247      0.00000
    361      52.0104      0.00000
    362      52.1992      0.00000
    363      52.3737      0.00000
    364      52.5449      0.00000
    365      52.6345      0.00000
    366      52.7059      0.00000
    367      52.8892      0.00000
    368      52.9503      0.00000
    369      53.0950      0.00000
    370      53.1766      0.00000
    371      53.3656      0.00000
    372      53.4741      0.00000
    373      53.6790      0.00000
    374      53.8441      0.00000
    375      53.9269      0.00000
    376      54.1875      0.00000
    377      54.3525      0.00000
    378      54.5064      0.00000
    379      54.5581      0.00000
    380      54.6302      0.00000
    381      54.7342      0.00000
    382      54.8827      0.00000
    383      55.0467      0.00000
    384      55.1677      0.00000
    385      55.2970      0.00000
    386      55.4548      0.00000
    387      55.5717      0.00000
    388      55.7078      0.00000
    389      55.8669      0.00000
    390      55.9534      0.00000
    391      56.1305      0.00000
    392      56.3209      0.00000
    393      56.4979      0.00000
    394      56.6182      0.00000
    395      56.7101      0.00000
    396      56.7780      0.00000
    397      56.9123      0.00000
    398      57.0756      0.00000
    399      57.2444      0.00000
    400      57.2981      0.00000
    401      57.5458      0.00000
    402      57.7303      0.00000
    403      57.7604      0.00000
    404      57.8568      0.00000
    405      57.9416      0.00000
    406      58.0391      0.00000
    407      58.3347      0.00000
    408      58.3636      0.00000
    409      58.5077      0.00000
    410      58.5635      0.00000
    411      58.7950      0.00000
    412      59.0095      0.00000
    413      59.0684      0.00000
    414      59.2263      0.00000
    415      59.3009      0.00000
    416      59.4269      0.00000
    417      59.5803      0.00000
    418      59.6720      0.00000
    419      59.8032      0.00000
    420      60.0349      0.00000
    421      60.0884      0.00000
    422      60.3208      0.00000
    423      60.3518      0.00000
    424      60.5792      0.00000
    425      60.7327      0.00000
    426      60.9067      0.00000
    427      61.0142      0.00000
    428      61.0381      0.00000
    429      61.1433      0.00000
    430      61.2646      0.00000
    431      61.3896      0.00000
    432      61.4788      0.00000
    433      61.6081      0.00000
    434      61.9510      0.00000
    435      62.0430      0.00000
    436      62.1953      0.00000
    437      62.2465      0.00000
    438      62.2665      0.00000
    439      62.4635      0.00000
    440      62.6101      0.00000
    441      62.8433      0.00000
    442      62.8863      0.00000
    443      63.1227      0.00000
    444      63.2087      0.00000
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    446      63.5447      0.00000
    447      63.5929      0.00000
    448      63.7267      0.00000
    449      63.9374      0.00000
    450      64.0690      0.00000
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    452      64.2387      0.00000
    453      64.3029      0.00000
    454      64.5194      0.00000
    455      64.6535      0.00000
    456      64.7280      0.00000
    457      64.8141      0.00000
    458      64.8642      0.00000
    459      65.0616      0.00000
    460      65.1581      0.00000
    461      65.2646      0.00000
    462      65.3734      0.00000
    463      65.5433      0.00000
    464      65.6692      0.00000
    465      65.9379      0.00000
    466      66.0001      0.00000
    467      66.1947      0.00000
    468      66.2505      0.00000
    469      66.3624      0.00000
    470      66.5348      0.00000
    471      66.6054      0.00000
    472      66.8267      0.00000
    473      66.9015      0.00000
    474      67.0728      0.00000
    475      67.4639      0.00000
    476      67.5624      0.00000
    477      67.7720      0.00000
    478      67.8935      0.00000
    479      68.0923      0.00000
    480      68.3739      0.00000
    481      68.4802      0.00000
    482      68.7929      0.00000
    483      69.0439      0.00000
    484      69.2456      0.00000
    485      69.5777      0.00000
    486      69.6940      0.00000
    487      69.8527      0.00000
    488      70.0344      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.175   0.005  -0.012  -0.006   0.004  -7.402   0.005  -0.012
  0.005  -7.197   0.007   0.002  -0.003   0.005  -7.423   0.007
 -0.012   0.007  -7.221   0.002   0.001  -0.012   0.007  -7.447
 -0.006   0.002   0.002  -7.195   0.001  -0.006   0.002   0.002
  0.004  -0.003   0.001   0.001  -7.201   0.004  -0.003   0.001
 -7.402   0.005  -0.012  -0.006   0.004  -7.618   0.005  -0.012
  0.005  -7.423   0.007   0.002  -0.003   0.005  -7.639   0.007
 -0.012   0.007  -7.447   0.002   0.001  -0.012   0.007  -7.663
 -0.006   0.002   0.002  -7.421   0.001  -0.006   0.002   0.002
  0.004  -0.003   0.001   0.001  -7.427   0.004  -0.003   0.001
 -0.004   0.002   0.010  -0.003  -0.000  -0.004   0.002   0.010
 -0.007   0.006   0.020  -0.007   0.000  -0.007   0.006   0.021
  0.027  -0.012  -0.003  -0.009  -0.014   0.028  -0.012  -0.002
 -0.009   0.021  -0.029   0.031   0.002  -0.009   0.021  -0.030
  0.012  -0.009  -0.004  -0.007   0.010   0.012  -0.009  -0.004
  0.039  -0.012  -0.004  -0.011  -0.017   0.039  -0.012  -0.003
 -0.011   0.027  -0.033   0.042   0.002  -0.011   0.027  -0.034
  0.016  -0.011  -0.008  -0.007   0.017   0.016  -0.011  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.213  -0.075   0.068  -0.395  -0.120  -2.975   0.131  -0.158   0.337   0.174  -0.146   0.000  -0.050  -0.006  -0.043   0.006
 -0.075   2.598  -0.355  -0.034   0.412   0.137  -3.470   0.438  -0.055  -0.494  -0.052  -0.017  -0.061  -0.033  -0.025   0.010
  0.068  -0.355   2.515  -0.149   0.078  -0.143   0.419  -3.582   0.096  -0.143  -0.097   0.003   0.019  -0.085   0.034   0.000
 -0.395  -0.034  -0.149   1.981  -0.071   0.337  -0.047   0.104  -2.794   0.056   0.218  -0.002  -0.049  -0.115  -0.104   0.004
 -0.120   0.412   0.078  -0.071   2.252   0.177  -0.482  -0.139   0.049  -3.291   0.038  -0.004   0.027   0.017  -0.094   0.003
 -2.975   0.137  -0.143   0.337   0.177   4.843  -0.188   0.195  -0.392  -0.185   0.047  -0.008   0.057   0.010  -0.003   0.001
  0.131  -3.470   0.419  -0.047  -0.482  -0.188   5.424  -0.469   0.107   0.578  -0.173   0.012   0.097  -0.001   0.001  -0.019
 -0.158   0.438  -3.582   0.104  -0.139   0.195  -0.469   5.372  -0.051   0.217   0.023   0.004  -0.041   0.092  -0.016   0.002
  0.337  -0.055   0.096  -2.794   0.049  -0.392   0.107  -0.051   4.626  -0.066  -0.197   0.001  -0.023   0.205   0.202  -0.003
  0.174  -0.494  -0.143   0.056  -3.291  -0.185   0.578   0.217  -0.066   5.081  -0.142   0.004  -0.114   0.026   0.153   0.004
 -0.146  -0.052  -0.097   0.218   0.038   0.047  -0.173   0.023  -0.197  -0.142   1.989  -0.091  -0.013   0.085   0.062   0.004
  0.000  -0.017   0.003  -0.002  -0.004  -0.008   0.012   0.004   0.001   0.004  -0.091   0.006   0.001  -0.002  -0.002  -0.000
 -0.050  -0.061   0.019  -0.049   0.027   0.057   0.097  -0.041  -0.023  -0.114  -0.013   0.001   0.274   0.011  -0.005  -0.030
 -0.006  -0.033  -0.085  -0.115   0.017   0.010  -0.001   0.092   0.205   0.026   0.085  -0.002   0.011   0.261   0.018  -0.002
 -0.043  -0.025   0.034  -0.104  -0.094  -0.003   0.001  -0.016   0.202   0.153   0.062  -0.002  -0.005   0.018   0.253  -0.001
  0.006   0.010   0.000   0.004   0.003   0.001  -0.019   0.002  -0.003   0.004   0.004  -0.000  -0.030  -0.002  -0.001   0.004
 -0.000  -0.001   0.020   0.013  -0.003  -0.006   0.011  -0.029  -0.014  -0.000  -0.011   0.000  -0.002  -0.029  -0.001  -0.000
  0.001   0.001  -0.006   0.017   0.011   0.005  -0.004   0.005  -0.029  -0.018  -0.002   0.000   0.000  -0.002  -0.029   0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.622E+02 0.138E+02 0.412E+01   -.625E+02 -.144E+02 -.215E+01   -.150E+01 0.157E+00 -.116E+01   0.608E-02 -.537E-02 0.382E-02
   0.159E+02 0.118E+02 -.313E+01   -.153E+02 -.134E+02 0.115E+01   -.122E-01 0.210E+01 0.181E+01   0.137E-01 0.160E-01 0.732E-02
   -.436E+02 -.192E+02 -.114E+01   0.426E+02 0.217E+02 -.151E+00   0.420E+00 -.252E+00 0.898E+00   0.261E-03 0.571E-02 0.603E-03
   -.676E+02 -.309E+01 0.908E+00   0.678E+02 0.245E+01 -.135E+01   -.541E+00 -.102E+01 -.216E+01   -.614E-02 -.126E-01 -.297E-02
   -.334E+02 0.919E+01 0.440E+02   0.361E+02 -.877E+01 -.430E+02   -.166E+01 0.431E-01 -.175E+01   0.288E-01 -.305E-01 0.179E-01
   0.913E+01 0.196E+02 -.564E+02   -.787E+01 -.209E+02 0.603E+02   -.617E+00 -.915E-01 -.898E+00   0.202E-01 -.292E-01 -.185E-01
   0.241E+02 -.164E+02 0.648E+01   -.214E+02 0.186E+02 -.759E+01   -.223E+01 -.117E+01 0.483E+00   0.299E-01 0.332E-01 -.274E-01
   0.769E+01 0.224E+02 0.525E+01   -.945E+01 -.233E+02 -.579E+01   0.173E+01 0.750E+00 -.116E+00   -.393E-01 0.278E-01 0.130E-01
   0.161E+02 0.561E+01 0.359E+01   -.156E+02 -.572E+01 -.425E+01   -.144E+01 -.222E+01 0.289E+00   -.117E-01 -.109E-01 0.527E-02
   0.697E+02 -.362E+01 0.133E+02   -.688E+02 0.418E+01 -.144E+02   -.830E+00 0.548E+00 0.118E+01   -.174E-02 -.150E-02 0.795E-04
   -.431E+02 0.548E+01 -.117E+02   0.432E+02 -.580E+01 0.126E+02   -.124E+00 0.127E+01 0.312E+00   -.534E-03 -.462E-02 -.155E-03
   0.554E+02 -.484E+01 0.862E+01   -.561E+02 0.526E+01 -.815E+01   0.161E+00 0.304E+00 -.969E+00   -.339E-03 0.299E-02 0.222E-03
   -.388E+02 -.313E+02 -.473E+00   0.396E+02 0.309E+02 0.752E+00   -.952E+00 0.811E+00 0.386E+00   -.466E-03 0.445E-02 0.272E-03
   -.480E+02 0.143E+02 -.218E+02   0.477E+02 -.151E+02 0.223E+02   0.537E+00 0.756E+00 0.648E-01   -.108E-01 0.147E-01 -.534E-02
   -.251E+02 -.111E+02 0.122E+02   0.247E+02 0.999E+01 -.127E+02   0.200E+01 -.270E+00 0.438E+00   0.126E-01 0.897E-02 0.875E-02
   0.445E+02 -.141E+02 -.237E+01   -.447E+02 0.144E+02 0.242E+01   -.777E-01 0.436E-01 -.316E+00   -.113E-01 -.813E-02 -.564E-02
 -----------------------------------------------------------------------------------------------
   0.509E+01 -.177E+01 0.150E+01   0.711E-14 -.107E-13 -.178E-13   -.513E+01 0.175E+01 -.150E+01   0.292E-01 0.109E-01 -.272E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.69933      1.71112      5.50035        -1.736431     -0.519140      0.814983
      6.04256      4.29139      6.17392         0.567253      0.479185     -0.155842
      1.84075      4.51422      1.71358        -0.648909      2.163090     -0.388813
      2.73693      0.34874      2.63009        -0.319433     -1.671945     -2.603360
      0.44540      0.01897      0.38612         1.094920      0.426111     -0.661145
      0.22064      0.05954      3.27767         0.667925     -1.420686      2.927066
      6.43521      3.16134      3.64220         0.566945      1.099404     -0.651535
      3.62576      3.23839      0.00084        -0.072107     -0.211886     -0.643101
      3.74757      0.13476      0.27888        -0.990143     -2.341154     -0.359292
      5.03729      1.58797      2.12876         0.013114      1.105236      0.079336
      2.23126      1.28567      4.89100         0.008735      0.953531      1.255440
      5.03894      4.71338      2.05666        -0.503382      0.729776     -0.498139
      1.90421      4.54397      4.93412        -0.067115      0.380824      0.665461
      3.01355      3.02153      3.11233         0.217941     -0.041574      0.561132
      1.05168      2.38270      1.04405         1.544699     -1.412054     -0.071870
      4.35135      5.58182      4.44222        -0.351786      0.280593     -0.271677
 -----------------------------------------------------------------------------------
    total drift:                               -0.007776     -0.000689     -0.001357


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.04334313 eV

  energy  without entropy=     -176.05046407  energy(sigma->0) =     -176.04571678
 
 d Force =-0.5060696E-01[-0.650E-01,-0.363E-01]  d Energy =-0.5054270E-01-0.643E-04
 d Force =-0.9187637E-01[-0.211E+00, 0.271E-01]  d Ewald  =-0.9193623E-01 0.599E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0110

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.043343  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.716649 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.021
     LOOP+:  cpu time    3.31: real time    3.32


----------------------------------------- Iteration   46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.24: real time    1.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.6231973E-01  (-0.1769471E-03)
 number of electron     111.9999955 magnetization 
 augmentation part       25.2409289 magnetization 

 Broyden mixing:
  rms(total) = 0.35852E-02    rms(broyden)= 0.35734E-02
  rms(prec ) = 0.63532E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.83773639
  -Hartree energ DENC   =      -889.13448217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12429238
  PAW double counting   =     15280.95450032   -14428.71993770
  entropy T*S    EENTRO =         0.00655344
  eigenvalues    EBANDS =      -257.45680433
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.98106875 eV

  energy without entropy =     -175.98762219  energy(sigma->0) =     -175.98325323


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6076379E-03  (-0.6486011E-03)
 number of electron     111.9999955 magnetization 
 augmentation part       25.2420236 magnetization 

 Broyden mixing:
  rms(total) = 0.42262E-02    rms(broyden)= 0.42217E-02
  rms(prec ) = 0.88908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4235
  0.4235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.83773639
  -Hartree energ DENC   =      -889.11962975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12444896
  PAW double counting   =     15280.10697691   -14427.87170487
  entropy T*S    EENTRO =         0.00654260
  eigenvalues    EBANDS =      -257.47280640
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.98167639 eV

  energy without entropy =     -175.98821899  energy(sigma->0) =     -175.98385726


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




----------------------------------------- Iteration   46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: real time    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.64: real time    0.64

 eigenvalue-minimisations  :   887
 total energy-change (2. order) : 0.3005046E-04  (-0.1619223E-04)
 number of electron     111.9999955 magnetization 
 augmentation part       25.2420236 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.83773639
  -Hartree energ DENC   =      -889.12738995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12431868
  PAW double counting   =     15279.87683509   -14427.64132385
  entropy T*S    EENTRO =         0.00654633
  eigenvalues    EBANDS =      -257.46538934
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.98164634 eV

  energy without entropy =     -175.98819267  energy(sigma->0) =     -175.98382845


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3657       2 -36.3175       3 -36.9335       4 -36.4076       5 -33.8480
       6 -33.8050       7 -33.7092       8 -34.1145       9 -34.5789      10 -34.4262
      11 -34.6750      12 -34.6626      13 -39.2526      14 -38.7000      15 -38.6866
      16 -38.7358
 
 
 
 E-fermi :   6.6345     XC(G=0): -12.6518     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4920      2.00000
      2     -24.4750      2.00000
      3     -24.4218      2.00000
      4     -24.3863      2.00000
      5     -24.3520      2.00000
      6     -24.3065      2.00000
      7     -24.2187      2.00000
      8     -24.1704      2.00000
      9     -24.1508      2.00000
     10     -24.0778      2.00000
     11     -24.0066      2.00000
     12     -23.9461      2.00000
     13      -1.3664      2.00000
     14       1.1728      2.00000
     15       1.4211      2.00000
     16       1.5514      2.00000
     17       1.7255      2.00000
     18       1.7622      2.00000
     19       1.9001      2.00000
     20       2.1296      2.00000
     21       2.2429      2.00000
     22       2.3774      2.00000
     23       2.4554      2.00000
     24       2.6098      2.00000
     25       2.7173      2.00000
     26       2.9753      2.00000
     27       3.0432      2.00000
     28       3.0501      2.00000
     29       3.2300      2.00000
     30       3.3609      2.00000
     31       3.4371      2.00000
     32       3.4433      2.00000
     33       3.5611      2.00000
     34       3.6252      2.00000
     35       3.6523      2.00000
     36       3.8611      2.00000
     37       3.9662      2.00000
     38       4.1070      2.00000
     39       4.1409      2.00000
     40       4.3300      2.00000
     41       4.4368      2.00000
     42       4.5086      2.00000
     43       4.6585      2.00000
     44       4.7346      2.00000
     45       4.8725      2.00000
     46       5.0400      2.00000
     47       5.1204      2.00000
     48       5.3957      2.00000
     49       5.4034      2.00000
     50       5.4851      2.00000
     51       5.7034      2.00000
     52       5.7395      2.00000
     53       5.9665      2.00000
     54       6.1176      2.00000
     55       6.2753      2.00001
     56       6.3311      2.00027
     57       6.7211      0.00197
     58       6.8936     -0.00225
     59       7.2745     -0.00000
     60       7.4582     -0.00000
     61       7.4812     -0.00000
     62       7.6613     -0.00000
     63       7.7210     -0.00000
     64       7.7702     -0.00000
     65       7.9456     -0.00000
     66       8.0741     -0.00000
     67       8.1184     -0.00000
     68       8.1399     -0.00000
     69       8.3116     -0.00000
     70       8.4276     -0.00000
     71       8.5502     -0.00000
     72       8.6513     -0.00000
     73       8.8373     -0.00000
     74       8.9382     -0.00000
     75       9.1486     -0.00000
     76       9.2291     -0.00000
     77       9.2493     -0.00000
     78       9.4318     -0.00000
     79       9.4858      0.00000
     80       9.5678      0.00000
     81       9.6858      0.00000
     82       9.7838      0.00000
     83       9.9423      0.00000
     84      10.0843      0.00000
     85      10.1742      0.00000
     86      10.3294      0.00000
     87      10.3960      0.00000
     88      10.4586      0.00000
     89      10.5936      0.00000
     90      10.7259      0.00000
     91      10.8402      0.00000
     92      10.9136      0.00000
     93      10.9671      0.00000
     94      11.1908      0.00000
     95      11.2960      0.00000
     96      11.4661      0.00000
     97      11.5578      0.00000
     98      11.6568      0.00000
     99      11.7614      0.00000
    100      11.9609      0.00000
    101      12.2000      0.00000
    102      12.5947      0.00000
    103      12.7706      0.00000
    104      12.8953      0.00000
    105      13.3717      0.00000
    106      14.7153      0.00000
    107      14.8943      0.00000
    108      15.6051      0.00000
    109      16.0749      0.00000
    110      16.4133      0.00000
    111      16.7539      0.00000
    112      16.9097      0.00000
    113      17.3282      0.00000
    114      17.4326      0.00000
    115      17.8345      0.00000
    116      18.0271      0.00000
    117      18.1040      0.00000
    118      18.5736      0.00000
    119      18.8518      0.00000
    120      19.1167      0.00000
    121      19.4146      0.00000
    122      19.4830      0.00000
    123      19.5297      0.00000
    124      19.9988      0.00000
    125      20.3205      0.00000
    126      20.3530      0.00000
    127      20.3857      0.00000
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    483      69.0519      0.00000
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    488      69.9995      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.174   0.005  -0.012  -0.006   0.005  -7.401   0.004  -0.012
  0.005  -7.197   0.007   0.002  -0.003   0.004  -7.423   0.007
 -0.012   0.007  -7.221   0.002   0.001  -0.012   0.007  -7.447
 -0.006   0.002   0.002  -7.194   0.000  -0.006   0.002   0.002
  0.005  -0.003   0.001   0.000  -7.200   0.005  -0.003   0.001
 -7.401   0.004  -0.012  -0.006   0.005  -7.617   0.004  -0.012
  0.004  -7.423   0.007   0.002  -0.003   0.004  -7.639   0.007
 -0.012   0.007  -7.447   0.002   0.001  -0.012   0.007  -7.663
 -0.006   0.002   0.002  -7.420   0.000  -0.006   0.002   0.002
  0.005  -0.003   0.001   0.000  -7.426   0.005  -0.003   0.001
 -0.004   0.002   0.010  -0.003  -0.000  -0.004   0.002   0.010
 -0.007   0.006   0.021  -0.006  -0.000  -0.007   0.006   0.021
  0.027  -0.013  -0.005  -0.009  -0.018   0.028  -0.013  -0.005
 -0.009   0.025  -0.030   0.031   0.002  -0.009   0.025  -0.031
  0.016  -0.009  -0.004  -0.008   0.010   0.016  -0.009  -0.004
  0.038  -0.013  -0.006  -0.010  -0.022   0.039  -0.013  -0.006
 -0.010   0.033  -0.035   0.042   0.002  -0.011   0.033  -0.035
  0.021  -0.010  -0.008  -0.008   0.017   0.022  -0.011  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.205  -0.104   0.065  -0.381  -0.114  -2.965   0.157  -0.154   0.323   0.170  -0.149   0.001  -0.049  -0.007  -0.050   0.006
 -0.104   2.591  -0.349  -0.020   0.403   0.163  -3.462   0.429  -0.070  -0.483  -0.055  -0.017  -0.058  -0.040  -0.026   0.010
  0.065  -0.349   2.513  -0.155   0.076  -0.141   0.411  -3.577   0.101  -0.141  -0.097   0.003   0.023  -0.086   0.033   0.000
 -0.381  -0.020  -0.155   1.973  -0.076   0.322  -0.063   0.109  -2.785   0.059   0.221  -0.003  -0.050  -0.115  -0.101   0.004
 -0.114   0.403   0.076  -0.076   2.227   0.172  -0.472  -0.136   0.052  -3.260   0.036  -0.004   0.033   0.017  -0.094   0.003
 -2.965   0.163  -0.141   0.322   0.172   4.832  -0.213   0.192  -0.375  -0.183   0.048  -0.008   0.059   0.009   0.006   0.001
  0.157  -3.462   0.411  -0.063  -0.472  -0.213   5.417  -0.459   0.126   0.565  -0.166   0.012   0.096   0.007   0.002  -0.020
 -0.154   0.429  -3.577   0.109  -0.136   0.192  -0.459   5.367  -0.058   0.215   0.026   0.004  -0.046   0.093  -0.015   0.002
  0.323  -0.070   0.101  -2.785   0.052  -0.375   0.126  -0.058   4.618  -0.071  -0.201   0.002  -0.023   0.208   0.201  -0.003
  0.170  -0.483  -0.141   0.059  -3.260  -0.183   0.565   0.215  -0.071   5.050  -0.144   0.003  -0.122   0.027   0.154   0.002
 -0.149  -0.055  -0.097   0.221   0.036   0.048  -0.166   0.026  -0.201  -0.144   1.990  -0.091  -0.009   0.087   0.064   0.005
  0.001  -0.017   0.003  -0.003  -0.004  -0.008   0.012   0.004   0.002   0.003  -0.091   0.006   0.000  -0.002  -0.002  -0.000
 -0.049  -0.058   0.023  -0.050   0.033   0.059   0.096  -0.046  -0.023  -0.122  -0.009   0.000   0.275   0.011  -0.005  -0.030
 -0.007  -0.040  -0.086  -0.115   0.017   0.009   0.007   0.093   0.208   0.027   0.087  -0.002   0.011   0.262   0.019  -0.002
 -0.050  -0.026   0.033  -0.101  -0.094   0.006   0.002  -0.015   0.201   0.154   0.064  -0.002  -0.005   0.019   0.254  -0.001
  0.006   0.010   0.000   0.004   0.003   0.001  -0.020   0.002  -0.003   0.002   0.005  -0.000  -0.030  -0.002  -0.001   0.004
 -0.000  -0.001   0.020   0.013  -0.003  -0.005   0.012  -0.030  -0.014  -0.001  -0.012   0.000  -0.002  -0.029  -0.001  -0.000
  0.001   0.001  -0.006   0.016   0.011   0.006  -0.004   0.005  -0.030  -0.019  -0.003   0.000   0.000  -0.002  -0.029   0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.620E+02 0.161E+02 0.366E+01   -.622E+02 -.170E+02 -.158E+01   -.159E+01 0.925E-01 -.128E+01   0.215E-02 -.304E-02 0.696E-03
   0.155E+02 0.895E+01 -.321E+01   -.149E+02 -.104E+02 0.135E+01   0.504E-01 0.210E+01 0.174E+01   -.641E-03 -.888E-03 -.106E-02
   -.426E+02 -.213E+02 -.140E+01   0.414E+02 0.241E+02 0.199E-01   0.321E+00 -.256E+00 0.858E+00   -.236E-02 0.164E-03 -.293E-02
   -.672E+02 -.153E+01 -.539E+00   0.673E+02 0.786E+00 0.259E+00   -.440E+00 -.118E+01 -.209E+01   -.181E-02 0.178E-02 0.418E-02
   -.326E+02 0.110E+02 0.462E+02   0.352E+02 -.107E+02 -.453E+02   -.165E+01 0.119E+00 -.172E+01   -.418E-02 0.937E-02 -.916E-02
   0.944E+01 0.231E+02 -.580E+02   -.807E+01 -.246E+02 0.618E+02   -.637E+00 -.349E-01 -.957E+00   -.220E-02 0.415E-02 0.388E-02
   0.261E+02 -.192E+02 0.646E+01   -.234E+02 0.216E+02 -.776E+01   -.222E+01 -.114E+01 0.665E+00   -.612E-03 -.539E-02 0.989E-02
   0.776E+01 0.223E+02 0.614E+01   -.964E+01 -.233E+02 -.669E+01   0.175E+01 0.760E+00 -.660E-01   0.237E-02 -.962E-02 -.636E-02
   0.151E+02 0.575E+01 0.486E+01   -.147E+02 -.589E+01 -.554E+01   -.141E+01 -.220E+01 0.217E+00   0.187E-02 0.249E-02 -.384E-02
   0.700E+02 -.398E+01 0.131E+02   -.691E+02 0.463E+01 -.141E+02   -.823E+00 0.640E+00 0.116E+01   0.177E-02 -.788E-03 -.679E-03
   -.430E+02 0.695E+01 -.118E+02   0.431E+02 -.730E+01 0.127E+02   -.123E+00 0.129E+01 0.331E+00   -.112E-02 0.299E-03 0.192E-02
   0.539E+02 -.564E+01 0.722E+01   -.545E+02 0.609E+01 -.668E+01   0.256E+00 0.306E+00 -.891E+00   0.119E-02 0.103E-02 -.107E-02
   -.388E+02 -.325E+02 -.199E+00   0.397E+02 0.321E+02 0.468E+00   -.903E+00 0.835E+00 0.376E+00   -.610E-03 0.595E-03 0.146E-02
   -.497E+02 0.139E+02 -.227E+02   0.495E+02 -.148E+02 0.233E+02   0.473E+00 0.818E+00 0.425E-01   0.708E-03 -.332E-02 0.302E-02
   -.250E+02 -.112E+02 0.135E+02   0.245E+02 0.998E+01 -.141E+02   0.221E+01 -.321E+00 0.486E+00   -.144E-02 -.430E-02 -.497E-02
   0.441E+02 -.145E+02 -.188E+01   -.444E+02 0.147E+02 0.180E+01   -.144E+00 0.388E-01 -.322E+00   0.256E-02 0.282E-02 0.257E-02
 -----------------------------------------------------------------------------------------------
   0.488E+01 -.186E+01 0.144E+01   -.711E-14 -.178E-14 0.142E-13   -.489E+01 0.186E+01 -.144E+01   -.235E-02 -.464E-02 -.245E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.70428      1.72208      5.50531        -1.795358     -0.812500      0.803598
      6.04581      4.28419      6.16846         0.625749      0.689415     -0.119499
      1.85152      4.50800      1.71968        -0.828082      2.455952     -0.527358
      2.73724      0.36139      2.61937        -0.377563     -1.927007     -2.362616
      0.45430      0.01792      0.39318         0.934194      0.415177     -0.807985
      0.21942      0.06364      3.28120         0.729970     -1.526822      2.893923
      6.43951      3.15403      3.63771         0.456028      1.214590     -0.624860
      3.62634      3.24178      6.46251        -0.135543     -0.234991     -0.614892
      3.74769      0.13486      0.28012        -0.981555     -2.331572     -0.465272
      5.03543      1.57641      2.12557         0.008780      1.282978      0.106703
      2.23612      1.29223      4.89161         0.008775      0.940129      1.232559
      5.03328      4.70923      2.05030        -0.359311      0.758121     -0.351982
      1.90099      4.54382      4.93374         0.004065      0.408906      0.646170
      3.01075      3.02104      3.11170         0.319035     -0.107618      0.673019
      1.04342      2.38770      1.04934         1.761993     -1.533540     -0.087331
      4.35178      5.58149      4.44563        -0.380425      0.307514     -0.396431
 -----------------------------------------------------------------------------------
    total drift:                               -0.009247     -0.001268     -0.002255


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.98164634 eV

  energy  without entropy=     -175.98819267  energy(sigma->0) =     -175.98382845
 
 d Force =-0.6178222E-01[-0.757E-01,-0.478E-01]  d Energy =-0.6169679E-01-0.854E-04
 d Force =-0.1330865E+00[-0.246E+00,-0.206E-01]  d Ewald  =-0.1331434E+00 0.569E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0134

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.981646  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.654952 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.027
     LOOP+:  cpu time    3.33: real time    3.34


----------------------------------------- Iteration   47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.27: real time    1.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.7154174E-01  (-0.3863534E-03)
 number of electron     111.9999972 magnetization 
 augmentation part       25.2431996 magnetization 

 Broyden mixing:
  rms(total) = 0.50842E-02    rms(broyden)= 0.50792E-02
  rms(prec ) = 0.74970E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.68913588
  -Hartree energ DENC   =      -888.94516277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14788072
  PAW double counting   =     15275.50721536   -14423.31232033
  entropy T*S    EENTRO =         0.00637982
  eigenvalues    EBANDS =      -257.66036060
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.91013465 eV

  energy without entropy =     -175.91651448  energy(sigma->0) =     -175.91226126


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6748607E-03  (-0.7184569E-03)
 number of electron     111.9999972 magnetization 
 augmentation part       25.2422117 magnetization 

 Broyden mixing:
  rms(total) = 0.41772E-02    rms(broyden)= 0.41736E-02
  rms(prec ) = 0.82878E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6492
  0.6492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.68913588
  -Hartree energ DENC   =      -888.97898499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14604766
  PAW double counting   =     15276.16579335   -14423.97022254
  entropy T*S    EENTRO =         0.00638330
  eigenvalues    EBANDS =      -257.62972557
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.91080951 eV

  energy without entropy =     -175.91719282  energy(sigma->0) =     -175.91293728


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




----------------------------------------- Iteration   47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: real time    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.64: real time    0.64

 eigenvalue-minimisations  :   861
 total energy-change (2. order) : 0.3408495E-04  (-0.1658376E-04)
 number of electron     111.9999972 magnetization 
 augmentation part       25.2422117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.68913588
  -Hartree energ DENC   =      -888.96396071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14638782
  PAW double counting   =     15276.23128518   -14424.03611960
  entropy T*S    EENTRO =         0.00637972
  eigenvalues    EBANDS =      -257.64396679
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.91077543 eV

  energy without entropy =     -175.91715515  energy(sigma->0) =     -175.91290200


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3689       2 -36.3170       3 -36.9258       4 -36.3999       5 -33.8612
       6 -33.8093       7 -33.7176       8 -34.1117       9 -34.5686      10 -34.4177
      11 -34.6786      12 -34.6820      13 -39.2452      14 -38.6840      15 -38.6840
      16 -38.7431
 
 
 
 E-fermi :   6.6204     XC(G=0): -12.6512     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4935      2.00000
      2     -24.4773      2.00000
      3     -24.4205      2.00000
      4     -24.3865      2.00000
      5     -24.3580      2.00000
      6     -24.3137      2.00000
      7     -24.2239      2.00000
      8     -24.1702      2.00000
      9     -24.1586      2.00000
     10     -24.0869      2.00000
     11     -24.0116      2.00000
     12     -23.9501      2.00000
     13      -1.3651      2.00000
     14       1.1707      2.00000
     15       1.4214      2.00000
     16       1.5508      2.00000
     17       1.7257      2.00000
     18       1.7528      2.00000
     19       1.9029      2.00000
     20       2.1322      2.00000
     21       2.2444      2.00000
     22       2.3644      2.00000
     23       2.4501      2.00000
     24       2.6153      2.00000
     25       2.7183      2.00000
     26       2.9706      2.00000
     27       3.0372      2.00000
     28       3.0535      2.00000
     29       3.2304      2.00000
     30       3.3556      2.00000
     31       3.4234      2.00000
     32       3.4372      2.00000
     33       3.5645      2.00000
     34       3.6120      2.00000
     35       3.6576      2.00000
     36       3.8592      2.00000
     37       3.9704      2.00000
     38       4.1001      2.00000
     39       4.1324      2.00000
     40       4.3350      2.00000
     41       4.4383      2.00000
     42       4.5065      2.00000
     43       4.6575      2.00000
     44       4.7338      2.00000
     45       4.8705      2.00000
     46       5.0448      2.00000
     47       5.1212      2.00000
     48       5.3922      2.00000
     49       5.4003      2.00000
     50       5.4745      2.00000
     51       5.7121      2.00000
     52       5.7530      2.00000
     53       5.9738      2.00000
     54       6.1335      2.00000
     55       6.2642      2.00001
     56       6.3296      2.00051
     57       6.7074      0.00029
     58       6.9018     -0.00082
     59       7.2768     -0.00000
     60       7.4505     -0.00000
     61       7.4838     -0.00000
     62       7.6722     -0.00000
     63       7.7211     -0.00000
     64       7.7816     -0.00000
     65       7.9401     -0.00000
     66       8.0790     -0.00000
     67       8.1117     -0.00000
     68       8.1334     -0.00000
     69       8.3086     -0.00000
     70       8.4118     -0.00000
     71       8.5568     -0.00000
     72       8.6568     -0.00000
     73       8.8124     -0.00000
     74       8.9444     -0.00000
     75       9.1454     -0.00000
     76       9.2166     -0.00000
     77       9.2455     -0.00000
     78       9.4298     -0.00000
     79       9.4796      0.00000
     80       9.5699      0.00000
     81       9.6899      0.00000
     82       9.7855      0.00000
     83       9.9387      0.00000
     84      10.0853      0.00000
     85      10.1815      0.00000
     86      10.3320      0.00000
     87      10.4085      0.00000
     88      10.4592      0.00000
     89      10.5845      0.00000
     90      10.7302      0.00000
     91      10.8398      0.00000
     92      10.9202      0.00000
     93      10.9698      0.00000
     94      11.1859      0.00000
     95      11.2919      0.00000
     96      11.4746      0.00000
     97      11.5644      0.00000
     98      11.6551      0.00000
     99      11.7739      0.00000
    100      11.9643      0.00000
    101      12.1981      0.00000
    102      12.6039      0.00000
    103      12.7939      0.00000
    104      12.8791      0.00000
    105      13.3774      0.00000
    106      14.7261      0.00000
    107      14.8839      0.00000
    108      15.6060      0.00000
    109      16.0707      0.00000
    110      16.4064      0.00000
    111      16.7511      0.00000
    112      16.9081      0.00000
    113      17.3301      0.00000
    114      17.4269      0.00000
    115      17.8462      0.00000
    116      18.0184      0.00000
    117      18.1110      0.00000
    118      18.5856      0.00000
    119      18.8418      0.00000
    120      19.1190      0.00000
    121      19.4152      0.00000
    122      19.4758      0.00000
    123      19.5546      0.00000
    124      20.0060      0.00000
    125      20.3158      0.00000
    126      20.3447      0.00000
    127      20.3717      0.00000
    128      20.4751      0.00000
    129      20.4794      0.00000
    130      20.6552      0.00000
    131      20.6944      0.00000
    132      20.9245      0.00000
    133      21.1926      0.00000
    134      21.3595      0.00000
    135      21.6937      0.00000
    136      21.8088      0.00000
    137      22.2718      0.00000
    138      22.3033      0.00000
    139      22.5898      0.00000
    140      22.6763      0.00000
    141      22.8446      0.00000
    142      22.9003      0.00000
    143      23.1124      0.00000
    144      23.2806      0.00000
    145      23.3197      0.00000
    146      23.5342      0.00000
    147      23.7637      0.00000
    148      23.8831      0.00000
    149      24.1589      0.00000
    150      24.3265      0.00000
    151      24.9013      0.00000
    152      24.9316      0.00000
    153      25.1407      0.00000
    154      25.2331      0.00000
    155      25.3369      0.00000
    156      25.4510      0.00000
    157      25.6283      0.00000
    158      25.7605      0.00000
    159      25.8890      0.00000
    160      26.0508      0.00000
    161      26.3968      0.00000
    162      26.5307      0.00000
    163      26.8794      0.00000
    164      26.9992      0.00000
    165      27.3269      0.00000
    166      27.5097      0.00000
    167      27.9530      0.00000
    168      28.0423      0.00000
    169      28.1752      0.00000
    170      28.4330      0.00000
    171      28.5341      0.00000
    172      28.7290      0.00000
    173      28.8750      0.00000
    174      29.0499      0.00000
    175      29.1948      0.00000
    176      29.2976      0.00000
    177      29.6271      0.00000
    178      29.9022      0.00000
    179      30.0287      0.00000
    180      30.3837      0.00000
    181      30.4798      0.00000
    182      30.6506      0.00000
    183      30.8557      0.00000
    184      31.3568      0.00000
    185      31.4385      0.00000
    186      31.6033      0.00000
    187      31.6319      0.00000
    188      31.9510      0.00000
    189      32.0986      0.00000
    190      32.1857      0.00000
    191      32.4353      0.00000
    192      32.4971      0.00000
    193      32.7557      0.00000
    194      32.8827      0.00000
    195      32.9457      0.00000
    196      33.1192      0.00000
    197      33.2334      0.00000
    198      33.3487      0.00000
    199      33.5528      0.00000
    200      33.5841      0.00000
    201      33.8658      0.00000
    202      33.9030      0.00000
    203      34.0335      0.00000
    204      34.3004      0.00000
    205      34.4348      0.00000
    206      34.4889      0.00000
    207      34.5259      0.00000
    208      34.6034      0.00000
    209      34.6675      0.00000
    210      34.7446      0.00000
    211      35.0577      0.00000
    212      35.2147      0.00000
    213      35.2897      0.00000
    214      35.3372      0.00000
    215      35.6495      0.00000
    216      35.7706      0.00000
    217      35.8230      0.00000
    218      36.1108      0.00000
    219      36.2651      0.00000
    220      36.3833      0.00000
    221      36.4906      0.00000
    222      36.6179      0.00000
    223      36.8757      0.00000
    224      37.0369      0.00000
    225      37.2875      0.00000
    226      37.3737      0.00000
    227      37.5154      0.00000
    228      37.6367      0.00000
    229      37.8745      0.00000
    230      37.9979      0.00000
    231      38.1620      0.00000
    232      38.1903      0.00000
    233      38.3147      0.00000
    234      38.3774      0.00000
    235      38.5304      0.00000
    236      38.7243      0.00000
    237      38.7878      0.00000
    238      39.0132      0.00000
    239      39.1038      0.00000
    240      39.2736      0.00000
    241      39.3622      0.00000
    242      39.5712      0.00000
    243      39.7611      0.00000
    244      39.8332      0.00000
    245      39.9963      0.00000
    246      40.1425      0.00000
    247      40.4028      0.00000
    248      40.4911      0.00000
    249      40.5698      0.00000
    250      40.8249      0.00000
    251      40.9158      0.00000
    252      40.9989      0.00000
    253      41.0471      0.00000
    254      41.1513      0.00000
    255      41.1703      0.00000
    256      41.2646      0.00000
    257      41.3459      0.00000
    258      41.3987      0.00000
    259      41.4596      0.00000
    260      41.5508      0.00000
    261      41.5749      0.00000
    262      41.6638      0.00000
    263      41.7141      0.00000
    264      41.7409      0.00000
    265      41.7707      0.00000
    266      41.8111      0.00000
    267      41.8393      0.00000
    268      41.8560      0.00000
    269      41.8826      0.00000
    270      41.9081      0.00000
    271      41.9276      0.00000
    272      41.9720      0.00000
    273      41.9854      0.00000
    274      42.0239      0.00000
    275      42.0670      0.00000
    276      42.1381      0.00000
    277      42.1524      0.00000
    278      42.2302      0.00000
    279      42.2479      0.00000
    280      42.2599      0.00000
    281      42.2783      0.00000
    282      42.3311      0.00000
    283      42.3500      0.00000
    284      42.3785      0.00000
    285      42.4158      0.00000
    286      42.4335      0.00000
    287      42.4924      0.00000
    288      42.5549      0.00000
    289      42.6415      0.00000
    290      42.6894      0.00000
    291      42.7252      0.00000
    292      42.8376      0.00000
    293      43.0691      0.00000
    294      43.2432      0.00000
    295      43.3430      0.00000
    296      43.3633      0.00000
    297      43.5458      0.00000
    298      43.7962      0.00000
    299      43.8777      0.00000
    300      43.9713      0.00000
    301      44.0639      0.00000
    302      44.4122      0.00000
    303      44.6510      0.00000
    304      44.7311      0.00000
    305      44.9455      0.00000
    306      45.0361      0.00000
    307      45.3670      0.00000
    308      45.6975      0.00000
    309      45.8453      0.00000
    310      45.9124      0.00000
    311      45.9613      0.00000
    312      46.1606      0.00000
    313      46.2963      0.00000
    314      46.5280      0.00000
    315      46.6734      0.00000
    316      46.7657      0.00000
    317      46.8382      0.00000
    318      46.9496      0.00000
    319      47.0567      0.00000
    320      47.1243      0.00000
    321      47.2118      0.00000
    322      47.2603      0.00000
    323      47.3021      0.00000
    324      47.3730      0.00000
    325      47.5071      0.00000
    326      47.5574      0.00000
    327      47.6132      0.00000
    328      47.7244      0.00000
    329      47.7508      0.00000
    330      47.7795      0.00000
    331      47.8567      0.00000
    332      47.9367      0.00000
    333      47.9766      0.00000
    334      48.0997      0.00000
    335      48.1937      0.00000
    336      48.3171      0.00000
    337      48.4117      0.00000
    338      48.6016      0.00000
    339      48.8145      0.00000
    340      48.9131      0.00000
    341      49.0525      0.00000
    342      49.1297      0.00000
    343      49.1861      0.00000
    344      49.4478      0.00000
    345      49.6444      0.00000
    346      49.8021      0.00000
    347      49.9561      0.00000
    348      50.0482      0.00000
    349      50.2268      0.00000
    350      50.3727      0.00000
    351      50.5101      0.00000
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    355      50.9720      0.00000
    356      51.2778      0.00000
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    359      51.7642      0.00000
    360      51.8506      0.00000
    361      52.0419      0.00000
    362      52.1497      0.00000
    363      52.3673      0.00000
    364      52.4891      0.00000
    365      52.6336      0.00000
    366      52.6728      0.00000
    367      52.8775      0.00000
    368      52.9581      0.00000
    369      53.0581      0.00000
    370      53.2162      0.00000
    371      53.4407      0.00000
    372      53.4579      0.00000
    373      53.6718      0.00000
    374      53.9033      0.00000
    375      53.9303      0.00000
    376      54.1772      0.00000
    377      54.4073      0.00000
    378      54.5444      0.00000
    379      54.5788      0.00000
    380      54.6518      0.00000
    381      54.7440      0.00000
    382      54.9487      0.00000
    383      55.0824      0.00000
    384      55.1428      0.00000
    385      55.2666      0.00000
    386      55.4486      0.00000
    387      55.6212      0.00000
    388      55.7075      0.00000
    389      55.8836      0.00000
    390      55.9696      0.00000
    391      56.1422      0.00000
    392      56.2777      0.00000
    393      56.5015      0.00000
    394      56.6102      0.00000
    395      56.6633      0.00000
    396      56.7666      0.00000
    397      56.8804      0.00000
    398      57.0328      0.00000
    399      57.1991      0.00000
    400      57.2543      0.00000
    401      57.5467      0.00000
    402      57.6924      0.00000
    403      57.7591      0.00000
    404      57.8670      0.00000
    405      57.9767      0.00000
    406      58.0611      0.00000
    407      58.3226      0.00000
    408      58.3478      0.00000
    409      58.5047      0.00000
    410      58.5634      0.00000
    411      58.7647      0.00000
    412      59.0357      0.00000
    413      59.0914      0.00000
    414      59.2345      0.00000
    415      59.2924      0.00000
    416      59.4208      0.00000
    417      59.5970      0.00000
    418      59.7243      0.00000
    419      59.7665      0.00000
    420      60.0650      0.00000
    421      60.1044      0.00000
    422      60.3152      0.00000
    423      60.3502      0.00000
    424      60.5834      0.00000
    425      60.7164      0.00000
    426      60.8723      0.00000
    427      61.0055      0.00000
    428      61.0354      0.00000
    429      61.1434      0.00000
    430      61.2473      0.00000
    431      61.3966      0.00000
    432      61.4850      0.00000
    433      61.5666      0.00000
    434      61.9600      0.00000
    435      62.0595      0.00000
    436      62.1426      0.00000
    437      62.2553      0.00000
    438      62.3039      0.00000
    439      62.5046      0.00000
    440      62.6310      0.00000
    441      62.8394      0.00000
    442      62.8852      0.00000
    443      63.0843      0.00000
    444      63.1648      0.00000
    445      63.3389      0.00000
    446      63.5244      0.00000
    447      63.6563      0.00000
    448      63.7266      0.00000
    449      63.9083      0.00000
    450      64.0695      0.00000
    451      64.1945      0.00000
    452      64.2456      0.00000
    453      64.3640      0.00000
    454      64.5303      0.00000
    455      64.6477      0.00000
    456      64.7084      0.00000
    457      64.8868      0.00000
    458      64.9159      0.00000
    459      65.0655      0.00000
    460      65.1566      0.00000
    461      65.2403      0.00000
    462      65.3666      0.00000
    463      65.6020      0.00000
    464      65.6877      0.00000
    465      65.9264      0.00000
    466      66.0024      0.00000
    467      66.1739      0.00000
    468      66.2400      0.00000
    469      66.3790      0.00000
    470      66.5481      0.00000
    471      66.5737      0.00000
    472      66.7774      0.00000
    473      66.8903      0.00000
    474      67.1130      0.00000
    475      67.3744      0.00000
    476      67.5873      0.00000
    477      67.7572      0.00000
    478      67.9092      0.00000
    479      68.1334      0.00000
    480      68.3830      0.00000
    481      68.4855      0.00000
    482      68.7534      0.00000
    483      69.0556      0.00000
    484      69.2698      0.00000
    485      69.4228      0.00000
    486      69.8440      0.00000
    487      69.9440      0.00000
    488      70.1232      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.175   0.004  -0.011  -0.006   0.005  -7.401   0.004  -0.011
  0.004  -7.197   0.007   0.002  -0.002   0.004  -7.424   0.007
 -0.011   0.007  -7.222   0.001   0.000  -0.011   0.007  -7.448
 -0.006   0.002   0.001  -7.195  -0.001  -0.005   0.002   0.001
  0.005  -0.002   0.000  -0.001  -7.200   0.005  -0.003   0.000
 -7.401   0.004  -0.011  -0.005   0.005  -7.617   0.004  -0.011
  0.004  -7.424   0.007   0.002  -0.003   0.004  -7.639   0.007
 -0.011   0.007  -7.448   0.001   0.000  -0.011   0.007  -7.664
 -0.005   0.002   0.001  -7.421  -0.001  -0.005   0.002   0.001
  0.005  -0.003   0.000  -0.001  -7.426   0.005  -0.003   0.000
 -0.003   0.002   0.010  -0.002  -0.000  -0.003   0.002   0.010
 -0.006   0.006   0.021  -0.004  -0.000  -0.006   0.006   0.021
  0.027  -0.013  -0.007  -0.009  -0.021   0.027  -0.013  -0.007
 -0.009   0.029  -0.031   0.031   0.002  -0.009   0.029  -0.032
  0.019  -0.009  -0.004  -0.009   0.010   0.020  -0.009  -0.004
  0.038  -0.014  -0.009  -0.010  -0.027   0.039  -0.014  -0.009
 -0.010   0.038  -0.036   0.042   0.002  -0.010   0.039  -0.036
  0.027  -0.010  -0.008  -0.009   0.017   0.027  -0.010  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.206  -0.130   0.064  -0.363  -0.109  -2.973   0.180  -0.152   0.306   0.166  -0.150   0.001  -0.049  -0.008  -0.057   0.005
 -0.130   2.591  -0.342  -0.008   0.394   0.186  -3.469   0.419  -0.083  -0.472  -0.055  -0.017  -0.055  -0.046  -0.026   0.009
  0.064  -0.342   2.522  -0.158   0.074  -0.139   0.400  -3.587   0.105  -0.139  -0.097   0.003   0.027  -0.087   0.032   0.000
 -0.363  -0.008  -0.158   1.972  -0.080   0.306  -0.076   0.112  -2.791   0.062   0.223  -0.005  -0.050  -0.116  -0.100   0.004
 -0.109   0.394   0.074  -0.080   2.215   0.167  -0.462  -0.134   0.055  -3.246   0.034  -0.003   0.040   0.017  -0.095   0.003
 -2.973   0.186  -0.139   0.306   0.167   4.842  -0.235   0.191  -0.356  -0.179   0.047  -0.008   0.060   0.008   0.013   0.001
  0.180  -3.469   0.400  -0.076  -0.462  -0.235   5.427  -0.447   0.142   0.552  -0.161   0.012   0.096   0.015   0.002  -0.020
 -0.152   0.419  -3.587   0.112  -0.134   0.191  -0.447   5.377  -0.065   0.212   0.028   0.004  -0.052   0.095  -0.014   0.001
  0.306  -0.083   0.105  -2.791   0.055  -0.356   0.142  -0.065   4.627  -0.074  -0.203   0.004  -0.023   0.211   0.202  -0.003
  0.166  -0.472  -0.139   0.062  -3.246  -0.179   0.552   0.212  -0.074   5.035  -0.146   0.003  -0.129   0.028   0.154   0.001
 -0.150  -0.055  -0.097   0.223   0.034   0.047  -0.161   0.028  -0.203  -0.146   1.991  -0.091  -0.006   0.089   0.066   0.006
  0.001  -0.017   0.003  -0.005  -0.003  -0.008   0.012   0.004   0.004   0.003  -0.091   0.006   0.000  -0.002  -0.002  -0.000
 -0.049  -0.055   0.027  -0.050   0.040   0.060   0.096  -0.052  -0.023  -0.129  -0.006   0.000   0.275   0.012  -0.005  -0.029
 -0.008  -0.046  -0.087  -0.116   0.017   0.008   0.015   0.095   0.211   0.028   0.089  -0.002   0.012   0.263   0.019  -0.002
 -0.057  -0.026   0.032  -0.100  -0.095   0.013   0.002  -0.014   0.202   0.154   0.066  -0.002  -0.005   0.019   0.254  -0.001
  0.005   0.009   0.000   0.004   0.003   0.001  -0.020   0.001  -0.003   0.001   0.006  -0.000  -0.029  -0.002  -0.001   0.003
  0.000  -0.001   0.021   0.013  -0.003  -0.005   0.013  -0.031  -0.014  -0.001  -0.013   0.000  -0.002  -0.030  -0.001  -0.000
  0.002   0.001  -0.006   0.016   0.011   0.007  -0.004   0.005  -0.030  -0.019  -0.003   0.000   0.000  -0.002  -0.029   0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.617E+02 0.183E+02 0.333E+01   -.619E+02 -.195E+02 -.116E+01   -.168E+01 0.271E-01 -.139E+01   0.200E-02 -.260E-02 0.349E-03
   0.151E+02 0.618E+01 -.337E+01   -.145E+02 -.739E+01 0.161E+01   0.119E+00 0.208E+01 0.165E+01   0.564E-02 0.121E-01 0.526E-02
   -.415E+02 -.232E+02 -.166E+01   0.403E+02 0.262E+02 0.177E+00   0.223E+00 -.266E+00 0.820E+00   -.170E-03 0.633E-02 0.116E-02
   -.669E+02 -.105E+00 -.207E+01   0.668E+02 -.711E+00 0.199E+01   -.333E+00 -.134E+01 -.203E+01   -.337E-02 -.941E-02 -.679E-03
   -.317E+02 0.127E+02 0.481E+02   0.341E+02 -.125E+02 -.474E+02   -.164E+01 0.195E+00 -.170E+01   0.168E-01 -.219E-01 0.145E-01
   0.979E+01 0.264E+02 -.592E+02   -.838E+01 -.280E+02 0.631E+02   -.643E+00 0.213E-01 -.102E+01   0.151E-01 -.209E-01 -.204E-01
   0.280E+02 -.218E+02 0.647E+01   -.255E+02 0.242E+02 -.786E+01   -.221E+01 -.110E+01 0.844E+00   0.154E-01 0.254E-01 -.233E-01
   0.783E+01 0.223E+02 0.690E+01   -.976E+01 -.233E+02 -.748E+01   0.176E+01 0.762E+00 -.124E-01   -.241E-01 0.163E-01 0.133E-01
   0.141E+02 0.587E+01 0.610E+01   -.136E+02 -.602E+01 -.683E+01   -.137E+01 -.216E+01 0.150E+00   -.730E-02 -.683E-02 0.681E-02
   0.701E+02 -.426E+01 0.128E+02   -.693E+02 0.498E+01 -.138E+02   -.812E+00 0.726E+00 0.114E+01   -.277E-02 -.944E-03 0.829E-03
   -.430E+02 0.840E+01 -.118E+02   0.431E+02 -.878E+01 0.127E+02   -.124E+00 0.130E+01 0.346E+00   0.781E-03 -.303E-02 -.174E-02
   0.524E+02 -.647E+01 0.584E+01   -.529E+02 0.694E+01 -.524E+01   0.350E+00 0.307E+00 -.817E+00   -.814E-03 0.169E-02 0.112E-02
   -.390E+02 -.337E+02 0.872E-01   0.399E+02 0.332E+02 0.175E+00   -.851E+00 0.865E+00 0.368E+00   0.100E-02 0.341E-02 -.255E-02
   -.513E+02 0.135E+02 -.235E+02   0.514E+02 -.146E+02 0.242E+02   0.405E+00 0.883E+00 0.211E-01   -.539E-02 0.618E-02 -.488E-02
   -.248E+02 -.113E+02 0.147E+02   0.244E+02 0.100E+02 -.153E+02   0.239E+01 -.367E+00 0.532E+00   0.974E-02 0.330E-02 0.773E-02
   0.439E+02 -.148E+02 -.133E+01   -.441E+02 0.151E+02 0.114E+01   -.210E+00 0.319E-01 -.329E+00   -.732E-02 -.532E-02 -.603E-02
 -----------------------------------------------------------------------------------------------
   0.460E+01 -.197E+01 0.142E+01   -.426E-13 0.533E-14 0.666E-13   -.462E+01 0.197E+01 -.141E+01   0.152E-01 0.375E-02 -.852E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.70858      1.73287      5.51065        -1.851729     -1.093104      0.776323
      6.04935      4.27716      6.16288         0.678789      0.888676     -0.093449
      1.86210      4.50268      1.72564        -1.002118      2.722661     -0.666252
      2.73741      0.37343      2.60755        -0.440476     -2.163822     -2.105429
      0.46371      0.01703      0.40000         0.766726      0.404645     -0.946320
      0.21850      0.06716      3.28599         0.789131     -1.615529      2.847728
      6.44405      3.14714      3.63290         0.335465      1.313226     -0.577136
      3.62687      3.24512      6.46125        -0.195195     -0.260618     -0.584666
      3.74761      0.13447      0.28129        -0.962854     -2.313803     -0.576043
      5.03354      1.56497      2.12236         0.014625      1.449097      0.143692
      2.24105      1.29908      4.89250         0.010128      0.920851      1.200098
      5.02747      4.70519      2.04377        -0.210993      0.783624     -0.211964
      1.89773      4.54374      4.93349         0.079587      0.447027      0.627483
      3.00798      3.02052      3.11120         0.415532     -0.174082      0.783370
      1.03542      2.39244      1.05468         1.971518     -1.638778     -0.101677
      4.35212      5.58121      4.44901        -0.403777      0.328638     -0.520598
 -----------------------------------------------------------------------------------
    total drift:                               -0.005640     -0.001289     -0.004839


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.91077543 eV

  energy  without entropy=     -175.91715515  energy(sigma->0) =     -175.91290200
 
 d Force =-0.7098591E-01[-0.844E-01,-0.575E-01]  d Energy =-0.7087091E-01-0.115E-03
 d Force =-0.1485587E+00[-0.254E+00,-0.427E-01]  d Ewald  =-0.1486005E+00 0.418E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0155

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.910775  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.584081 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.027 BETA=-1.032
     LOOP+:  cpu time    3.38: real time    3.39


----------------------------------------- Iteration   48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: real time    1.29
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.33

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.7824568E-01  (-0.1226509E-03)
 number of electron     111.9999978 magnetization 
 augmentation part       25.2441865 magnetization 

 Broyden mixing:
  rms(total) = 0.38511E-02    rms(broyden)= 0.38466E-02
  rms(prec ) = 0.52991E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.55140974
  -Hartree energ DENC   =      -888.77509752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.16968340
  PAW double counting   =     15273.80240576   -14421.65007704
  entropy T*S    EENTRO =         0.00644785
  eigenvalues    EBANDS =      -257.82628020
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.83256383 eV

  energy without entropy =     -175.83901168  energy(sigma->0) =     -175.83471312


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4942455E-03  (-0.5413160E-03)
 number of electron     111.9999978 magnetization 
 augmentation part       25.2446386 magnetization 

 Broyden mixing:
  rms(total) = 0.34817E-02    rms(broyden)= 0.34787E-02
  rms(prec ) = 0.62079E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5981
  0.5981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.55140974
  -Hartree energ DENC   =      -888.77351040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.16909470
  PAW double counting   =     15274.06777744   -14421.91555092
  entropy T*S    EENTRO =         0.00644233
  eigenvalues    EBANDS =      -257.82884256
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.83305808 eV

  energy without entropy =     -175.83950041  energy(sigma->0) =     -175.83520552


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




----------------------------------------- Iteration   48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.64

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1368663E-04  (-0.1187854E-04)
 number of electron     111.9999978 magnetization 
 augmentation part       25.2446386 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.55140974
  -Hartree energ DENC   =      -888.77615759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.16916065
  PAW double counting   =     15274.14756270   -14421.99540848
  entropy T*S    EENTRO =         0.00644542
  eigenvalues    EBANDS =      -257.82604650
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.83304439 eV

  energy without entropy =     -175.83948981  energy(sigma->0) =     -175.83519287


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3689       2 -36.3171       3 -36.9186       4 -36.3932       5 -33.8744
       6 -33.8150       7 -33.7271       8 -34.1079       9 -34.5571      10 -34.4115
      11 -34.6814      12 -34.7025      13 -39.2377      14 -38.6684      15 -38.6809
      16 -38.7501
 
 
 
 E-fermi :   6.6088     XC(G=0): -12.6507     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4959      2.00000
      2     -24.4777      2.00000
      3     -24.4187      2.00000
      4     -24.3860      2.00000
      5     -24.3634      2.00000
      6     -24.3217      2.00000
      7     -24.2302      2.00000
      8     -24.1705      2.00000
      9     -24.1680      2.00000
     10     -24.0962      2.00000
     11     -24.0173      2.00000
     12     -23.9557      2.00000
     13      -1.3639      2.00000
     14       1.1690      2.00000
     15       1.4209      2.00000
     16       1.5500      2.00000
     17       1.7261      2.00000
     18       1.7424      2.00000
     19       1.9056      2.00000
     20       2.1346      2.00000
     21       2.2455      2.00000
     22       2.3509      2.00000
     23       2.4454      2.00000
     24       2.6197      2.00000
     25       2.7197      2.00000
     26       2.9660      2.00000
     27       3.0265      2.00000
     28       3.0583      2.00000
     29       3.2302      2.00000
     30       3.3478      2.00000
     31       3.4134      2.00000
     32       3.4304      2.00000
     33       3.5668      2.00000
     34       3.5990      2.00000
     35       3.6647      2.00000
     36       3.8614      2.00000
     37       3.9742      2.00000
     38       4.0899      2.00000
     39       4.1289      2.00000
     40       4.3391      2.00000
     41       4.4411      2.00000
     42       4.5048      2.00000
     43       4.6571      2.00000
     44       4.7334      2.00000
     45       4.8678      2.00000
     46       5.0485      2.00000
     47       5.1244      2.00000
     48       5.3881      2.00000
     49       5.3990      2.00000
     50       5.4637      2.00000
     51       5.7193      2.00000
     52       5.7663      2.00000
     53       5.9807      2.00000
     54       6.1508      2.00000
     55       6.2499      2.00001
     56       6.3311      2.00097
     57       6.6960     -0.00068
     58       6.9097     -0.00031
     59       7.2778     -0.00000
     60       7.4439     -0.00000
     61       7.4850     -0.00000
     62       7.6813     -0.00000
     63       7.7202     -0.00000
     64       7.7916     -0.00000
     65       7.9330     -0.00000
     66       8.0818     -0.00000
     67       8.1043     -0.00000
     68       8.1294     -0.00000
     69       8.3067     -0.00000
     70       8.3956     -0.00000
     71       8.5623     -0.00000
     72       8.6633     -0.00000
     73       8.7864     -0.00000
     74       8.9517     -0.00000
     75       9.1412     -0.00000
     76       9.1955     -0.00000
     77       9.2500     -0.00000
     78       9.4268     -0.00000
     79       9.4757      0.00000
     80       9.5712      0.00000
     81       9.6937      0.00000
     82       9.7875      0.00000
     83       9.9332      0.00000
     84      10.0846      0.00000
     85      10.1921      0.00000
     86      10.3355      0.00000
     87      10.4176      0.00000
     88      10.4600      0.00000
     89      10.5773      0.00000
     90      10.7342      0.00000
     91      10.8436      0.00000
     92      10.9227      0.00000
     93      10.9755      0.00000
     94      11.1807      0.00000
     95      11.2905      0.00000
     96      11.4842      0.00000
     97      11.5674      0.00000
     98      11.6567      0.00000
     99      11.7862      0.00000
    100      11.9678      0.00000
    101      12.1943      0.00000
    102      12.6127      0.00000
    103      12.8149      0.00000
    104      12.8633      0.00000
    105      13.3820      0.00000
    106      14.7371      0.00000
    107      14.8763      0.00000
    108      15.6094      0.00000
    109      16.0673      0.00000
    110      16.3991      0.00000
    111      16.7481      0.00000
    112      16.9077      0.00000
    113      17.3306      0.00000
    114      17.4234      0.00000
    115      17.8567      0.00000
    116      18.0086      0.00000
    117      18.1153      0.00000
    118      18.5969      0.00000
    119      18.8317      0.00000
    120      19.1205      0.00000
    121      19.4148      0.00000
    122      19.4695      0.00000
    123      19.5800      0.00000
    124      20.0090      0.00000
    125      20.3046      0.00000
    126      20.3361      0.00000
    127      20.3629      0.00000
    128      20.4770      0.00000
    129      20.4924      0.00000
    130      20.6386      0.00000
    131      20.7008      0.00000
    132      20.9549      0.00000
    133      21.1858      0.00000
    134      21.3263      0.00000
    135      21.6999      0.00000
    136      21.8147      0.00000
    137      22.2679      0.00000
    138      22.3050      0.00000
    139      22.6115      0.00000
    140      22.6692      0.00000
    141      22.8286      0.00000
    142      22.9120      0.00000
    143      23.1197      0.00000
    144      23.2920      0.00000
    145      23.3393      0.00000
    146      23.5386      0.00000
    147      23.7828      0.00000
    148      23.8861      0.00000
    149      24.1779      0.00000
    150      24.3085      0.00000
    151      24.8892      0.00000
    152      24.9200      0.00000
    153      25.1509      0.00000
    154      25.2208      0.00000
    155      25.3310      0.00000
    156      25.4461      0.00000
    157      25.6529      0.00000
    158      25.7609      0.00000
    159      25.8658      0.00000
    160      26.0629      0.00000
    161      26.4051      0.00000
    162      26.5425      0.00000
    163      26.8607      0.00000
    164      26.9840      0.00000
    165      27.3385      0.00000
    166      27.4904      0.00000
    167      27.9655      0.00000
    168      28.0408      0.00000
    169      28.1711      0.00000
    170      28.4003      0.00000
    171      28.5255      0.00000
    172      28.7275      0.00000
    173      28.8551      0.00000
    174      29.0666      0.00000
    175      29.1859      0.00000
    176      29.3059      0.00000
    177      29.6118      0.00000
    178      29.9133      0.00000
    179      30.0264      0.00000
    180      30.3745      0.00000
    181      30.4888      0.00000
    182      30.6593      0.00000
    183      30.8437      0.00000
    184      31.3539      0.00000
    185      31.4203      0.00000
    186      31.6014      0.00000
    187      31.6510      0.00000
    188      31.9574      0.00000
    189      32.1044      0.00000
    190      32.2068      0.00000
    191      32.4565      0.00000
    192      32.5153      0.00000
    193      32.7498      0.00000
    194      32.8750      0.00000
    195      32.9480      0.00000
    196      33.1348      0.00000
    197      33.2371      0.00000
    198      33.3624      0.00000
    199      33.5522      0.00000
    200      33.5704      0.00000
    201      33.8655      0.00000
    202      33.9192      0.00000
    203      34.0450      0.00000
    204      34.3146      0.00000
    205      34.4307      0.00000
    206      34.4901      0.00000
    207      34.5402      0.00000
    208      34.6103      0.00000
    209      34.6650      0.00000
    210      34.7294      0.00000
    211      35.0387      0.00000
    212      35.2029      0.00000
    213      35.2881      0.00000
    214      35.3666      0.00000
    215      35.6604      0.00000
    216      35.7644      0.00000
    217      35.8254      0.00000
    218      36.1301      0.00000
    219      36.2608      0.00000
    220      36.3758      0.00000
    221      36.4795      0.00000
    222      36.6040      0.00000
    223      36.8709      0.00000
    224      37.0439      0.00000
    225      37.2884      0.00000
    226      37.3658      0.00000
    227      37.5394      0.00000
    228      37.6451      0.00000
    229      37.8656      0.00000
    230      38.0071      0.00000
    231      38.1318      0.00000
    232      38.1896      0.00000
    233      38.3030      0.00000
    234      38.3768      0.00000
    235      38.5278      0.00000
    236      38.7366      0.00000
    237      38.7823      0.00000
    238      39.0153      0.00000
    239      39.1160      0.00000
    240      39.2685      0.00000
    241      39.3593      0.00000
    242      39.6032      0.00000
    243      39.7766      0.00000
    244      39.8389      0.00000
    245      39.9892      0.00000
    246      40.1300      0.00000
    247      40.3963      0.00000
    248      40.4789      0.00000
    249      40.5663      0.00000
    250      40.8343      0.00000
    251      40.9267      0.00000
    252      40.9926      0.00000
    253      41.0287      0.00000
    254      41.1553      0.00000
    255      41.1874      0.00000
    256      41.2614      0.00000
    257      41.3564      0.00000
    258      41.4096      0.00000
    259      41.4659      0.00000
    260      41.5481      0.00000
    261      41.5782      0.00000
    262      41.6634      0.00000
    263      41.7177      0.00000
    264      41.7441      0.00000
    265      41.7703      0.00000
    266      41.8102      0.00000
    267      41.8442      0.00000
    268      41.8600      0.00000
    269      41.8914      0.00000
    270      41.9052      0.00000
    271      41.9229      0.00000
    272      41.9643      0.00000
    273      41.9853      0.00000
    274      42.0193      0.00000
    275      42.0649      0.00000
    276      42.1359      0.00000
    277      42.1422      0.00000
    278      42.2197      0.00000
    279      42.2500      0.00000
    280      42.2648      0.00000
    281      42.2740      0.00000
    282      42.3316      0.00000
    283      42.3501      0.00000
    284      42.3723      0.00000
    285      42.4183      0.00000
    286      42.4372      0.00000
    287      42.4932      0.00000
    288      42.5581      0.00000
    289      42.6352      0.00000
    290      42.6917      0.00000
    291      42.7341      0.00000
    292      42.8445      0.00000
    293      43.0688      0.00000
    294      43.2500      0.00000
    295      43.3391      0.00000
    296      43.3573      0.00000
    297      43.5290      0.00000
    298      43.8046      0.00000
    299      43.8817      0.00000
    300      43.9569      0.00000
    301      44.0711      0.00000
    302      44.4010      0.00000
    303      44.6403      0.00000
    304      44.7154      0.00000
    305      44.9340      0.00000
    306      45.0580      0.00000
    307      45.3878      0.00000
    308      45.6925      0.00000
    309      45.8173      0.00000
    310      45.8988      0.00000
    311      45.9589      0.00000
    312      46.1805      0.00000
    313      46.3015      0.00000
    314      46.5277      0.00000
    315      46.6442      0.00000
    316      46.7701      0.00000
    317      46.8488      0.00000
    318      46.9570      0.00000
    319      47.0653      0.00000
    320      47.1206      0.00000
    321      47.2170      0.00000
    322      47.2695      0.00000
    323      47.3133      0.00000
    324      47.3778      0.00000
    325      47.5125      0.00000
    326      47.5611      0.00000
    327      47.6199      0.00000
    328      47.7298      0.00000
    329      47.7481      0.00000
    330      47.7874      0.00000
    331      47.8804      0.00000
    332      47.9317      0.00000
    333      47.9781      0.00000
    334      48.1031      0.00000
    335      48.1703      0.00000
    336      48.2963      0.00000
    337      48.4049      0.00000
    338      48.6191      0.00000
    339      48.7898      0.00000
    340      48.9305      0.00000
    341      49.0571      0.00000
    342      49.1326      0.00000
    343      49.1990      0.00000
    344      49.4411      0.00000
    345      49.6222      0.00000
    346      49.8048      0.00000
    347      49.9529      0.00000
    348      50.0241      0.00000
    349      50.2048      0.00000
    350      50.3785      0.00000
    351      50.5100      0.00000
    352      50.6206      0.00000
    353      50.7157      0.00000
    354      50.8969      0.00000
    355      50.9769      0.00000
    356      51.2647      0.00000
    357      51.3336      0.00000
    358      51.5996      0.00000
    359      51.7733      0.00000
    360      51.8579      0.00000
    361      52.0614      0.00000
    362      52.1265      0.00000
    363      52.3606      0.00000
    364      52.4709      0.00000
    365      52.6096      0.00000
    366      52.6753      0.00000
    367      52.8723      0.00000
    368      52.9451      0.00000
    369      53.0645      0.00000
    370      53.2373      0.00000
    371      53.4513      0.00000
    372      53.4792      0.00000
    373      53.6667      0.00000
    374      53.9189      0.00000
    375      53.9400      0.00000
    376      54.1692      0.00000
    377      54.4340      0.00000
    378      54.5422      0.00000
    379      54.5976      0.00000
    380      54.6650      0.00000
    381      54.7590      0.00000
    382      54.9725      0.00000
    383      55.0952      0.00000
    384      55.1427      0.00000
    385      55.2459      0.00000
    386      55.4498      0.00000
    387      55.6362      0.00000
    388      55.7088      0.00000
    389      55.8953      0.00000
    390      55.9829      0.00000
    391      56.1413      0.00000
    392      56.2524      0.00000
    393      56.5015      0.00000
    394      56.6036      0.00000
    395      56.6451      0.00000
    396      56.7625      0.00000
    397      56.8681      0.00000
    398      57.0060      0.00000
    399      57.1782      0.00000
    400      57.2440      0.00000
    401      57.5436      0.00000
    402      57.6783      0.00000
    403      57.7564      0.00000
    404      57.8623      0.00000
    405      57.9947      0.00000
    406      58.0710      0.00000
    407      58.3161      0.00000
    408      58.3392      0.00000
    409      58.5051      0.00000
    410      58.5611      0.00000
    411      58.7474      0.00000
    412      59.0432      0.00000
    413      59.1044      0.00000
    414      59.2340      0.00000
    415      59.2941      0.00000
    416      59.4177      0.00000
    417      59.6007      0.00000
    418      59.7236      0.00000
    419      59.7814      0.00000
    420      60.0631      0.00000
    421      60.1166      0.00000
    422      60.3110      0.00000
    423      60.3624      0.00000
    424      60.5866      0.00000
    425      60.7091      0.00000
    426      60.8519      0.00000
    427      60.9946      0.00000
    428      61.0491      0.00000
    429      61.1346      0.00000
    430      61.2431      0.00000
    431      61.4061      0.00000
    432      61.4912      0.00000
    433      61.5474      0.00000
    434      61.9639      0.00000
    435      62.0712      0.00000
    436      62.1116      0.00000
    437      62.2550      0.00000
    438      62.3218      0.00000
    439      62.5199      0.00000
    440      62.6507      0.00000
    441      62.8382      0.00000
    442      62.8906      0.00000
    443      63.0637      0.00000
    444      63.1426      0.00000
    445      63.3333      0.00000
    446      63.5196      0.00000
    447      63.6806      0.00000
    448      63.7305      0.00000
    449      63.8948      0.00000
    450      64.0603      0.00000
    451      64.2012      0.00000
    452      64.2498      0.00000
    453      64.3903      0.00000
    454      64.5362      0.00000
    455      64.6419      0.00000
    456      64.6944      0.00000
    457      64.9023      0.00000
    458      64.9665      0.00000
    459      65.0690      0.00000
    460      65.1510      0.00000
    461      65.2308      0.00000
    462      65.3668      0.00000
    463      65.6252      0.00000
    464      65.6985      0.00000
    465      65.9198      0.00000
    466      66.0011      0.00000
    467      66.1644      0.00000
    468      66.2320      0.00000
    469      66.3953      0.00000
    470      66.5540      0.00000
    471      66.5680      0.00000
    472      66.7534      0.00000
    473      66.8926      0.00000
    474      67.1286      0.00000
    475      67.3358      0.00000
    476      67.6073      0.00000
    477      67.7477      0.00000
    478      67.9237      0.00000
    479      68.1501      0.00000
    480      68.3861      0.00000
    481      68.4941      0.00000
    482      68.7201      0.00000
    483      69.0414      0.00000
    484      69.2638      0.00000
    485      69.4096      0.00000
    486      69.7735      0.00000
    487      69.7761      0.00000
    488      69.9947      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.174   0.003  -0.011  -0.005   0.005  -7.401   0.003  -0.011
  0.003  -7.197   0.007   0.002  -0.002   0.003  -7.423   0.007
 -0.011   0.007  -7.222   0.001   0.000  -0.011   0.007  -7.448
 -0.005   0.002   0.001  -7.195  -0.001  -0.005   0.002   0.001
  0.005  -0.002   0.000  -0.001  -7.199   0.005  -0.002   0.000
 -7.401   0.003  -0.011  -0.005   0.005  -7.617   0.003  -0.011
  0.003  -7.423   0.007   0.002  -0.002   0.003  -7.639   0.007
 -0.011   0.007  -7.448   0.001   0.000  -0.011   0.007  -7.664
 -0.005   0.002   0.001  -7.421  -0.001  -0.005   0.002   0.001
  0.005  -0.002   0.000  -0.001  -7.426   0.005  -0.002   0.000
 -0.003   0.002   0.010  -0.002  -0.000  -0.003   0.002   0.010
 -0.006   0.007   0.021  -0.003  -0.000  -0.006   0.006   0.022
  0.027  -0.013  -0.009  -0.008  -0.025   0.027  -0.013  -0.009
 -0.008   0.033  -0.032   0.031   0.002  -0.008   0.033  -0.033
  0.023  -0.008  -0.004  -0.009   0.010   0.023  -0.008  -0.003
  0.038  -0.014  -0.012  -0.009  -0.032   0.038  -0.014  -0.012
 -0.009   0.043  -0.037   0.042   0.002  -0.010   0.044  -0.037
  0.031  -0.009  -0.008  -0.010   0.017   0.032  -0.010  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.201  -0.153   0.060  -0.347  -0.103  -2.968   0.201  -0.149   0.290   0.160  -0.152   0.001  -0.047  -0.009  -0.063   0.005
 -0.153   2.580  -0.332  -0.001   0.383   0.206  -3.458   0.406  -0.092  -0.459  -0.058  -0.017  -0.052  -0.052  -0.027   0.009
  0.060  -0.332   2.516  -0.161   0.072  -0.137   0.388  -3.579   0.109  -0.137  -0.097   0.003   0.030  -0.088   0.031   0.001
 -0.347  -0.001  -0.161   1.963  -0.085   0.290  -0.084   0.116  -2.781   0.065   0.225  -0.006  -0.051  -0.116  -0.098   0.004
 -0.103   0.383   0.072  -0.085   2.192   0.161  -0.449  -0.132   0.059  -3.216   0.031  -0.003   0.045   0.018  -0.095   0.004
 -2.968   0.206  -0.137   0.290   0.161   4.837  -0.254   0.190  -0.336  -0.175   0.047  -0.008   0.062   0.007   0.021   0.001
  0.201  -3.458   0.388  -0.084  -0.449  -0.254   5.417  -0.434   0.155   0.536  -0.153   0.012   0.095   0.022   0.003  -0.020
 -0.149   0.406  -3.579   0.116  -0.132   0.190  -0.434   5.369  -0.072   0.209   0.031   0.004  -0.057   0.097  -0.013   0.001
  0.290  -0.092   0.109  -2.781   0.059  -0.336   0.155  -0.072   4.616  -0.078  -0.206   0.006  -0.023   0.213   0.202  -0.003
  0.160  -0.459  -0.137   0.065  -3.216  -0.175   0.536   0.209  -0.078   5.005  -0.147   0.002  -0.135   0.029   0.154   0.000
 -0.152  -0.058  -0.097   0.225   0.031   0.047  -0.153   0.031  -0.206  -0.147   1.993  -0.091  -0.002   0.091   0.067   0.006
  0.001  -0.017   0.003  -0.006  -0.003  -0.008   0.012   0.004   0.006   0.002  -0.091   0.006  -0.000  -0.002  -0.002  -0.000
 -0.047  -0.052   0.030  -0.051   0.045   0.062   0.095  -0.057  -0.023  -0.135  -0.002  -0.000   0.275   0.012  -0.005  -0.029
 -0.009  -0.052  -0.088  -0.116   0.018   0.007   0.022   0.097   0.213   0.029   0.091  -0.002   0.012   0.264   0.020  -0.002
 -0.063  -0.027   0.031  -0.098  -0.095   0.021   0.003  -0.013   0.202   0.154   0.067  -0.002  -0.005   0.020   0.255  -0.001
  0.005   0.009   0.001   0.004   0.004   0.001  -0.020   0.001  -0.003   0.000   0.006  -0.000  -0.029  -0.002  -0.001   0.003
  0.000  -0.001   0.021   0.012  -0.003  -0.005   0.014  -0.032  -0.014  -0.001  -0.013   0.000  -0.002  -0.030  -0.001  -0.000
  0.002   0.001  -0.006   0.016   0.011   0.007  -0.004   0.005  -0.031  -0.019  -0.003   0.000   0.000  -0.002  -0.029   0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.614E+02 0.205E+02 0.313E+01   -.616E+02 -.218E+02 -.886E+00   -.177E+01 -.376E-01 -.151E+01   -.260E-02 0.508E-02 -.294E-02
   0.148E+02 0.358E+01 -.356E+01   -.143E+02 -.455E+01 0.194E+01   0.193E+00 0.206E+01 0.155E+01   -.567E-02 -.809E-02 -.405E-02
   -.406E+02 -.249E+02 -.192E+01   0.393E+02 0.281E+02 0.331E+00   0.128E+00 -.282E+00 0.786E+00   -.162E-02 -.316E-02 -.104E-02
   -.667E+02 0.113E+01 -.369E+01   0.664E+02 -.202E+01 0.382E+01   -.221E+00 -.150E+01 -.197E+01   0.141E-02 0.545E-03 0.276E-02
   -.305E+02 0.142E+02 0.497E+02   0.328E+02 -.141E+02 -.491E+02   -.164E+01 0.268E+00 -.168E+01   -.139E-01 0.116E-01 -.807E-02
   0.103E+02 0.292E+02 -.601E+02   -.878E+01 -.310E+02 0.640E+02   -.633E+00 0.702E-01 -.108E+01   -.635E-02 0.485E-02 0.116E-01
   0.301E+02 -.240E+02 0.636E+01   -.277E+02 0.264E+02 -.791E+01   -.220E+01 -.105E+01 0.101E+01   -.117E-01 -.102E-01 0.154E-01
   0.774E+01 0.222E+02 0.759E+01   -.979E+01 -.233E+02 -.818E+01   0.177E+01 0.759E+00 0.477E-01   0.151E-01 -.766E-02 -.678E-02
   0.128E+02 0.591E+01 0.733E+01   -.125E+02 -.609E+01 -.811E+01   -.131E+01 -.212E+01 0.881E-01   0.421E-02 0.269E-02 -.382E-02
   0.701E+02 -.445E+01 0.124E+02   -.693E+02 0.524E+01 -.134E+02   -.796E+00 0.805E+00 0.112E+01   0.187E-02 0.335E-02 -.500E-04
   -.429E+02 0.981E+01 -.117E+02   0.431E+02 -.102E+02 0.125E+02   -.124E+00 0.130E+01 0.357E+00   -.812E-03 0.296E-02 0.215E-02
   0.508E+02 -.730E+01 0.450E+01   -.513E+02 0.780E+01 -.383E+01   0.442E+00 0.307E+00 -.745E+00   0.135E-02 -.294E-02 -.589E-03
   -.391E+02 -.347E+02 0.375E+00   0.401E+02 0.343E+02 -.130E+00   -.797E+00 0.900E+00 0.362E+00   -.246E-02 -.391E-02 0.156E-02
   -.530E+02 0.132E+02 -.242E+02   0.532E+02 -.144E+02 0.251E+02   0.336E+00 0.949E+00 0.270E-02   0.321E-02 -.167E-02 0.265E-02
   -.245E+02 -.115E+02 0.158E+02   0.242E+02 0.102E+02 -.165E+02   0.256E+01 -.405E+00 0.577E+00   -.419E-02 -.257E-03 -.498E-02
   0.436E+02 -.152E+02 -.740E+00   -.438E+02 0.155E+02 0.428E+00   -.275E+00 0.254E-01 -.336E+00   0.577E-02 0.266E-03 0.362E-02
 -----------------------------------------------------------------------------------------------
   0.435E+01 -.205E+01 0.140E+01   0.213E-13 0.178E-14 -.311E-14   -.433E+01 0.206E+01 -.141E+01   -.164E-01 -.658E-02 0.738E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.71221      1.74337      5.51639        -1.907833     -1.359298      0.733840
      6.05322      4.27038      6.15718         0.728859      1.079273     -0.075528
      1.87244      4.49838      1.73143        -1.166578      2.960140     -0.801931
      2.73741      0.38479      2.59470        -0.507900     -2.384354     -1.836326
      0.47359      0.01630      0.40653         0.597733      0.384971     -1.069403
      0.21789      0.07006      3.29206         0.845245     -1.690422      2.783962
      6.44881      3.14068      3.62777         0.208362      1.402261     -0.518537
      3.62732      3.24840      6.45972        -0.258544     -0.284422     -0.548892
      3.74732      0.13357      0.28235        -0.935244     -2.290932     -0.686989
      5.03163      1.55367      2.11913         0.031461      1.601240      0.190631
      2.24606      1.30623      4.89366         0.012625      0.895640      1.161358
      5.02152      4.70126      2.03710        -0.059986      0.805541     -0.075659
      1.89443      4.54377      4.93337         0.157512      0.495186      0.609444
      3.00526      3.01995      3.11086         0.506135     -0.236752      0.888484
      1.02771      2.39692      1.06008         2.169894     -1.722412     -0.111713
      4.35239      5.58101      4.45233        -0.424905      0.343839     -0.645317
 -----------------------------------------------------------------------------------
    total drift:                               -0.003163     -0.000502     -0.002576


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.83304439 eV

  energy  without entropy=     -175.83948981  energy(sigma->0) =     -175.83519287
 
 d Force =-0.7782198E-01[-0.907E-01,-0.650E-01]  d Energy =-0.7773104E-01-0.909E-04
 d Force =-0.1377015E+00[-0.237E+00,-0.380E-01]  d Ewald  =-0.1377261E+00 0.247E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0170

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.833044  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.506350 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.030 BETA=-1.035
     LOOP+:  cpu time    3.37: real time    3.39


----------------------------------------- Iteration   49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: real time    1.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.8273216E-01  (-0.4972798E-03)
 number of electron     111.9999968 magnetization 
 augmentation part       25.2460096 magnetization 

 Broyden mixing:
  rms(total) = 0.35095E-02    rms(broyden)= 0.35029E-02
  rms(prec ) = 0.40914E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.45034184
  -Hartree energ DENC   =      -888.55900166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.19193668
  PAW double counting   =     15272.56965353   -14420.46239027
  entropy T*S    EENTRO =         0.00666658
  eigenvalues    EBANDS =      -257.99410605
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.75032592 eV

  energy without entropy =     -175.75699250  energy(sigma->0) =     -175.75254811


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7377721E-03  (-0.7937555E-03)
 number of electron     111.9999968 magnetization 
 augmentation part       25.2462725 magnetization 

 Broyden mixing:
  rms(total) = 0.25868E-02    rms(broyden)= 0.25832E-02
  rms(prec ) = 0.32296E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8600
  0.8600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.45034184
  -Hartree energ DENC   =      -888.53920592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.19287068
  PAW double counting   =     15271.63952653   -14419.53199709
  entropy T*S    EENTRO =         0.00667417
  eigenvalues    EBANDS =      -258.01397933
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.75106369 eV

  energy without entropy =     -175.75773786  energy(sigma->0) =     -175.75328842


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




----------------------------------------- Iteration   49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.35: real time    0.35
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.66

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.9977652E-05  (-0.2052684E-04)
 number of electron     111.9999968 magnetization 
 augmentation part       25.2462725 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.45034184
  -Hartree energ DENC   =      -888.55141361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.19233053
  PAW double counting   =     15271.37539369   -14419.26727893
  entropy T*S    EENTRO =         0.00666825
  eigenvalues    EBANDS =      -258.00288122
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.75105372 eV

  energy without entropy =     -175.75772197  energy(sigma->0) =     -175.75327647


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3723       2 -36.3197       3 -36.9084       4 -36.3858       5 -33.8861
       6 -33.8218       7 -33.7369       8 -34.1039       9 -34.5442      10 -34.4066
      11 -34.6838      12 -34.7232      13 -39.2285      14 -38.6532      15 -38.6782
      16 -38.7572
 
 
 
 E-fermi :   6.5998     XC(G=0): -12.6502     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4983      2.00000
      2     -24.4765      2.00000
      3     -24.4172      2.00000
      4     -24.3857      2.00000
      5     -24.3671      2.00000
      6     -24.3300      2.00000
      7     -24.2364      2.00000
      8     -24.1785      2.00000
      9     -24.1710      2.00000
     10     -24.1050      2.00000
     11     -24.0230      2.00000
     12     -23.9623      2.00000
     13      -1.3627      2.00000
     14       1.1682      2.00000
     15       1.4200      2.00000
     16       1.5493      2.00000
     17       1.7250      2.00000
     18       1.7338      2.00000
     19       1.9079      2.00000
     20       2.1368      2.00000
     21       2.2461      2.00000
     22       2.3373      2.00000
     23       2.4413      2.00000
     24       2.6230      2.00000
     25       2.7212      2.00000
     26       2.9617      2.00000
     27       3.0130      2.00000
     28       3.0626      2.00000
     29       3.2293      2.00000
     30       3.3372      2.00000
     31       3.4080      2.00000
     32       3.4241      2.00000
     33       3.5660      2.00000
     34       3.5877      2.00000
     35       3.6730      2.00000
     36       3.8666      2.00000
     37       3.9768      2.00000
     38       4.0795      2.00000
     39       4.1280      2.00000
     40       4.3419      2.00000
     41       4.4456      2.00000
     42       4.5037      2.00000
     43       4.6570      2.00000
     44       4.7331      2.00000
     45       4.8649      2.00000
     46       5.0507      2.00000
     47       5.1294      2.00000
     48       5.3841      2.00000
     49       5.3987      2.00000
     50       5.4527      2.00000
     51       5.7250      2.00000
     52       5.7788      2.00000
     53       5.9873      2.00000
     54       6.1679      2.00000
     55       6.2338      2.00001
     56       6.3344      2.00171
     57       6.6872     -0.00159
     58       6.9173     -0.00013
     59       7.2770     -0.00000
     60       7.4388     -0.00000
     61       7.4851     -0.00000
     62       7.6889     -0.00000
     63       7.7179     -0.00000
     64       7.8001     -0.00000
     65       7.9239     -0.00000
     66       8.0814     -0.00000
     67       8.0966     -0.00000
     68       8.1289     -0.00000
     69       8.3060     -0.00000
     70       8.3799     -0.00000
     71       8.5673     -0.00000
     72       8.6701     -0.00000
     73       8.7596     -0.00000
     74       8.9592     -0.00000
     75       9.1362     -0.00000
     76       9.1729     -0.00000
     77       9.2562     -0.00000
     78       9.4229      0.00000
     79       9.4745      0.00000
     80       9.5716      0.00000
     81       9.6968      0.00000
     82       9.7892      0.00000
     83       9.9273      0.00000
     84      10.0816      0.00000
     85      10.2055      0.00000
     86      10.3403      0.00000
     87      10.4226      0.00000
     88      10.4615      0.00000
     89      10.5722      0.00000
     90      10.7383      0.00000
     91      10.8511      0.00000
     92      10.9209      0.00000
     93      10.9831      0.00000
     94      11.1756      0.00000
     95      11.2921      0.00000
     96      11.4939      0.00000
     97      11.5678      0.00000
     98      11.6613      0.00000
     99      11.7982      0.00000
    100      11.9716      0.00000
    101      12.1890      0.00000
    102      12.6207      0.00000
    103      12.8304      0.00000
    104      12.8517      0.00000
    105      13.3854      0.00000
    106      14.7477      0.00000
    107      14.8718      0.00000
    108      15.6156      0.00000
    109      16.0651      0.00000
    110      16.3916      0.00000
    111      16.7449      0.00000
    112      16.9086      0.00000
    113      17.3286      0.00000
    114      17.4236      0.00000
    115      17.8658      0.00000
    116      17.9983      0.00000
    117      18.1169      0.00000
    118      18.6070      0.00000
    119      18.8220      0.00000
    120      19.1213      0.00000
    121      19.4134      0.00000
    122      19.4639      0.00000
    123      19.6053      0.00000
    124      20.0075      0.00000
    125      20.2861      0.00000
    126      20.3308      0.00000
    127      20.3570      0.00000
    128      20.4804      0.00000
    129      20.5090      0.00000
    130      20.6242      0.00000
    131      20.7057      0.00000
    132      20.9849      0.00000
    133      21.1765      0.00000
    134      21.2919      0.00000
    135      21.7086      0.00000
    136      21.8225      0.00000
    137      22.2562      0.00000
    138      22.3116      0.00000
    139      22.6350      0.00000
    140      22.6617      0.00000
    141      22.8147      0.00000
    142      22.9212      0.00000
    143      23.1211      0.00000
    144      23.3006      0.00000
    145      23.3629      0.00000
    146      23.5441      0.00000
    147      23.8048      0.00000
    148      23.8933      0.00000
    149      24.1962      0.00000
    150      24.2926      0.00000
    151      24.8732      0.00000
    152      24.9117      0.00000
    153      25.1512      0.00000
    154      25.2051      0.00000
    155      25.3332      0.00000
    156      25.4394      0.00000
    157      25.6738      0.00000
    158      25.7702      0.00000
    159      25.8453      0.00000
    160      26.0749      0.00000
    161      26.4132      0.00000
    162      26.5565      0.00000
    163      26.8426      0.00000
    164      26.9678      0.00000
    165      27.3469      0.00000
    166      27.4728      0.00000
    167      27.9764      0.00000
    168      28.0388      0.00000
    169      28.1688      0.00000
    170      28.3641      0.00000
    171      28.5195      0.00000
    172      28.7228      0.00000
    173      28.8343      0.00000
    174      29.0836      0.00000
    175      29.1708      0.00000
    176      29.3226      0.00000
    177      29.5969      0.00000
    178      29.9260      0.00000
    179      30.0270      0.00000
    180      30.3633      0.00000
    181      30.4941      0.00000
    182      30.6694      0.00000
    183      30.8329      0.00000
    184      31.3512      0.00000
    185      31.4012      0.00000
    186      31.5972      0.00000
    187      31.6684      0.00000
    188      31.9607      0.00000
    189      32.1130      0.00000
    190      32.2280      0.00000
    191      32.4792      0.00000
    192      32.5346      0.00000
    193      32.7443      0.00000
    194      32.8692      0.00000
    195      32.9517      0.00000
    196      33.1449      0.00000
    197      33.2465      0.00000
    198      33.3773      0.00000
    199      33.5412      0.00000
    200      33.5666      0.00000
    201      33.8651      0.00000
    202      33.9366      0.00000
    203      34.0579      0.00000
    204      34.3248      0.00000
    205      34.4254      0.00000
    206      34.4913      0.00000
    207      34.5516      0.00000
    208      34.6191      0.00000
    209      34.6601      0.00000
    210      34.7143      0.00000
    211      35.0150      0.00000
    212      35.1937      0.00000
    213      35.2653      0.00000
    214      35.4208      0.00000
    215      35.6630      0.00000
    216      35.7649      0.00000
    217      35.8293      0.00000
    218      36.1489      0.00000
    219      36.2590      0.00000
    220      36.3671      0.00000
    221      36.4637      0.00000
    222      36.5943      0.00000
    223      36.8670      0.00000
    224      37.0512      0.00000
    225      37.2877      0.00000
    226      37.3592      0.00000
    227      37.5672      0.00000
    228      37.6508      0.00000
    229      37.8567      0.00000
    230      38.0138      0.00000
    231      38.0967      0.00000
    232      38.1928      0.00000
    233      38.2897      0.00000
    234      38.3812      0.00000
    235      38.5234      0.00000
    236      38.7493      0.00000
    237      38.7773      0.00000
    238      39.0176      0.00000
    239      39.1289      0.00000
    240      39.2620      0.00000
    241      39.3568      0.00000
    242      39.6333      0.00000
    243      39.7855      0.00000
    244      39.8484      0.00000
    245      39.9810      0.00000
    246      40.1213      0.00000
    247      40.3835      0.00000
    248      40.4680      0.00000
    249      40.5654      0.00000
    250      40.8422      0.00000
    251      40.9362      0.00000
    252      40.9831      0.00000
    253      41.0067      0.00000
    254      41.1579      0.00000
    255      41.2061      0.00000
    256      41.2585      0.00000
    257      41.3646      0.00000
    258      41.4200      0.00000
    259      41.4772      0.00000
    260      41.5473      0.00000
    261      41.5839      0.00000
    262      41.6636      0.00000
    263      41.7199      0.00000
    264      41.7470      0.00000
    265      41.7706      0.00000
    266      41.8089      0.00000
    267      41.8468      0.00000
    268      41.8641      0.00000
    269      41.8958      0.00000
    270      41.9059      0.00000
    271      41.9201      0.00000
    272      41.9574      0.00000
    273      41.9859      0.00000
    274      42.0146      0.00000
    275      42.0630      0.00000
    276      42.1314      0.00000
    277      42.1357      0.00000
    278      42.2087      0.00000
    279      42.2509      0.00000
    280      42.2674      0.00000
    281      42.2723      0.00000
    282      42.3323      0.00000
    283      42.3504      0.00000
    284      42.3667      0.00000
    285      42.4213      0.00000
    286      42.4442      0.00000
    287      42.4938      0.00000
    288      42.5609      0.00000
    289      42.6277      0.00000
    290      42.6934      0.00000
    291      42.7457      0.00000
    292      42.8547      0.00000
    293      43.0734      0.00000
    294      43.2573      0.00000
    295      43.3269      0.00000
    296      43.3555      0.00000
    297      43.5163      0.00000
    298      43.8019      0.00000
    299      43.8892      0.00000
    300      43.9470      0.00000
    301      44.0844      0.00000
    302      44.3919      0.00000
    303      44.6188      0.00000
    304      44.7017      0.00000
    305      44.9254      0.00000
    306      45.0806      0.00000
    307      45.4076      0.00000
    308      45.6879      0.00000
    309      45.7865      0.00000
    310      45.8835      0.00000
    311      45.9630      0.00000
    312      46.2026      0.00000
    313      46.3081      0.00000
    314      46.5220      0.00000
    315      46.6135      0.00000
    316      46.7699      0.00000
    317      46.8580      0.00000
    318      46.9660      0.00000
    319      47.0708      0.00000
    320      47.1237      0.00000
    321      47.2241      0.00000
    322      47.2813      0.00000
    323      47.3285      0.00000
    324      47.3822      0.00000
    325      47.5153      0.00000
    326      47.5630      0.00000
    327      47.6286      0.00000
    328      47.7255      0.00000
    329      47.7486      0.00000
    330      47.7929      0.00000
    331      47.9070      0.00000
    332      47.9261      0.00000
    333      47.9778      0.00000
    334      48.1046      0.00000
    335      48.1511      0.00000
    336      48.2754      0.00000
    337      48.3993      0.00000
    338      48.6350      0.00000
    339      48.7681      0.00000
    340      48.9428      0.00000
    341      49.0623      0.00000
    342      49.1349      0.00000
    343      49.2111      0.00000
    344      49.4342      0.00000
    345      49.5968      0.00000
    346      49.8045      0.00000
    347      49.9398      0.00000
    348      50.0127      0.00000
    349      50.1827      0.00000
    350      50.3852      0.00000
    351      50.5066      0.00000
    352      50.6613      0.00000
    353      50.7228      0.00000
    354      50.8947      0.00000
    355      50.9850      0.00000
    356      51.2568      0.00000
    357      51.3439      0.00000
    358      51.6020      0.00000
    359      51.7875      0.00000
    360      51.8602      0.00000
    361      52.0826      0.00000
    362      52.1072      0.00000
    363      52.3529      0.00000
    364      52.4582      0.00000
    365      52.5805      0.00000
    366      52.6799      0.00000
    367      52.8687      0.00000
    368      52.9287      0.00000
    369      53.0810      0.00000
    370      53.2583      0.00000
    371      53.4458      0.00000
    372      53.5155      0.00000
    373      53.6607      0.00000
    374      53.9201      0.00000
    375      53.9573      0.00000
    376      54.1617      0.00000
    377      54.4568      0.00000
    378      54.5447      0.00000
    379      54.6056      0.00000
    380      54.6778      0.00000
    381      54.7804      0.00000
    382      54.9874      0.00000
    383      55.1005      0.00000
    384      55.1501      0.00000
    385      55.2339      0.00000
    386      55.4519      0.00000
    387      55.6458      0.00000
    388      55.7100      0.00000
    389      55.9062      0.00000
    390      55.9979      0.00000
    391      56.1338      0.00000
    392      56.2292      0.00000
    393      56.4930      0.00000
    394      56.5961      0.00000
    395      56.6354      0.00000
    396      56.7606      0.00000
    397      56.8582      0.00000
    398      56.9768      0.00000
    399      57.1606      0.00000
    400      57.2432      0.00000
    401      57.5381      0.00000
    402      57.6660      0.00000
    403      57.7529      0.00000
    404      57.8535      0.00000
    405      58.0109      0.00000
    406      58.0787      0.00000
    407      58.3097      0.00000
    408      58.3315      0.00000
    409      58.5070      0.00000
    410      58.5542      0.00000
    411      58.7307      0.00000
    412      59.0484      0.00000
    413      59.1169      0.00000
    414      59.2281      0.00000
    415      59.3015      0.00000
    416      59.4126      0.00000
    417      59.6001      0.00000
    418      59.7098      0.00000
    419      59.8154      0.00000
    420      60.0509      0.00000
    421      60.1354      0.00000
    422      60.3027      0.00000
    423      60.3809      0.00000
    424      60.5916      0.00000
    425      60.7040      0.00000
    426      60.8323      0.00000
    427      60.9847      0.00000
    428      61.0658      0.00000
    429      61.1185      0.00000
    430      61.2443      0.00000
    431      61.4154      0.00000
    432      61.4975      0.00000
    433      61.5338      0.00000
    434      61.9692      0.00000
    435      62.0673      0.00000
    436      62.0955      0.00000
    437      62.2560      0.00000
    438      62.3352      0.00000
    439      62.5278      0.00000
    440      62.6756      0.00000
    441      62.8382      0.00000
    442      62.8965      0.00000
    443      63.0460      0.00000
    444      63.1229      0.00000
    445      63.3269      0.00000
    446      63.5175      0.00000
    447      63.6853      0.00000
    448      63.7491      0.00000
    449      63.8829      0.00000
    450      64.0497      0.00000
    451      64.2034      0.00000
    452      64.2538      0.00000
    453      64.4142      0.00000
    454      64.5419      0.00000
    455      64.6353      0.00000
    456      64.6802      0.00000
    457      64.9179      0.00000
    458      65.0113      0.00000
    459      65.0727      0.00000
    460      65.1421      0.00000
    461      65.2248      0.00000
    462      65.3688      0.00000
    463      65.6411      0.00000
    464      65.7112      0.00000
    465      65.9124      0.00000
    466      65.9978      0.00000
    467      66.1547      0.00000
    468      66.2236      0.00000
    469      66.4149      0.00000
    470      66.5606      0.00000
    471      66.5673      0.00000
    472      66.7316      0.00000
    473      66.9004      0.00000
    474      67.1378      0.00000
    475      67.3042      0.00000
    476      67.6305      0.00000
    477      67.7377      0.00000
    478      67.9395      0.00000
    479      68.1615      0.00000
    480      68.3821      0.00000
    481      68.5063      0.00000
    482      68.6937      0.00000
    483      69.0360      0.00000
    484      69.2677      0.00000
    485      69.4212      0.00000
    486      69.7906      0.00000
    487      69.9792      0.00000
    488      69.9902      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.175   0.002  -0.010  -0.005   0.005  -7.401   0.002  -0.010
  0.002  -7.198   0.007   0.002  -0.002   0.002  -7.424   0.007
 -0.010   0.007  -7.224   0.000   0.000  -0.010   0.007  -7.450
 -0.005   0.002   0.000  -7.196  -0.002  -0.005   0.002   0.000
  0.005  -0.002   0.000  -0.002  -7.200   0.005  -0.002   0.000
 -7.401   0.002  -0.010  -0.005   0.005  -7.617   0.002  -0.010
  0.002  -7.424   0.007   0.002  -0.002   0.002  -7.640   0.007
 -0.010   0.007  -7.450   0.000   0.000  -0.010   0.007  -7.665
 -0.005   0.002   0.000  -7.422  -0.002  -0.005   0.002   0.000
  0.005  -0.002   0.000  -0.002  -7.426   0.005  -0.002   0.000
 -0.003   0.003   0.011  -0.001  -0.000  -0.003   0.002   0.011
 -0.005   0.007   0.022  -0.002  -0.000  -0.005   0.007   0.022
  0.027  -0.013  -0.011  -0.008  -0.029   0.027  -0.013  -0.011
 -0.008   0.036  -0.033   0.031   0.002  -0.008   0.037  -0.033
  0.026  -0.008  -0.003  -0.009   0.010   0.026  -0.008  -0.003
  0.038  -0.014  -0.015  -0.009  -0.037   0.038  -0.014  -0.014
 -0.009   0.048  -0.037   0.042   0.002  -0.009   0.048  -0.038
  0.036  -0.009  -0.007  -0.010   0.017   0.036  -0.009  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.202  -0.173   0.059  -0.330  -0.096  -2.973   0.217  -0.146   0.273   0.154  -0.153   0.001  -0.046  -0.011  -0.068   0.004
 -0.173   2.572  -0.320   0.004   0.371   0.222  -3.454   0.391  -0.098  -0.445  -0.059  -0.016  -0.049  -0.057  -0.028   0.008
  0.059  -0.320   2.516  -0.163   0.070  -0.135   0.373  -3.578   0.111  -0.134  -0.096   0.003   0.033  -0.090   0.030   0.001
 -0.330   0.004  -0.163   1.957  -0.089   0.273  -0.090   0.119  -2.778   0.068   0.227  -0.007  -0.051  -0.117  -0.097   0.004
 -0.096   0.371   0.070  -0.089   2.176   0.154  -0.436  -0.129   0.062  -3.197   0.029  -0.002   0.049   0.018  -0.096   0.004
 -2.973   0.222  -0.135   0.273   0.154   4.845  -0.269   0.189  -0.316  -0.170   0.046  -0.007   0.063   0.006   0.028   0.001
  0.217  -3.454   0.373  -0.090  -0.436  -0.269   5.414  -0.419   0.164   0.520  -0.147   0.012   0.094   0.029   0.003  -0.019
 -0.146   0.391  -3.578   0.119  -0.129   0.189  -0.419   5.366  -0.078   0.206   0.032   0.005  -0.061   0.101  -0.012   0.000
  0.273  -0.098   0.111  -2.778   0.062  -0.316   0.164  -0.078   4.614  -0.081  -0.209   0.008  -0.023   0.216   0.202  -0.002
  0.154  -0.445  -0.134   0.068  -3.197  -0.170   0.520   0.206  -0.081   4.986  -0.148   0.002  -0.141   0.030   0.153  -0.001
 -0.153  -0.059  -0.096   0.227   0.029   0.046  -0.147   0.032  -0.209  -0.148   1.994  -0.091   0.001   0.093   0.068   0.007
  0.001  -0.016   0.003  -0.007  -0.002  -0.007   0.012   0.005   0.008   0.002  -0.091   0.006  -0.000  -0.002  -0.002  -0.000
 -0.046  -0.049   0.033  -0.051   0.049   0.063   0.094  -0.061  -0.023  -0.141   0.001  -0.000   0.275   0.013  -0.005  -0.029
 -0.011  -0.057  -0.090  -0.117   0.018   0.006   0.029   0.101   0.216   0.030   0.093  -0.002   0.013   0.264   0.021  -0.002
 -0.068  -0.028   0.030  -0.097  -0.096   0.028   0.003  -0.012   0.202   0.153   0.068  -0.002  -0.005   0.021   0.255  -0.001
  0.004   0.008   0.001   0.004   0.004   0.001  -0.019   0.000  -0.002  -0.001   0.007  -0.000  -0.029  -0.002  -0.001   0.003
  0.001  -0.001   0.021   0.012  -0.003  -0.005   0.015  -0.033  -0.014  -0.001  -0.014   0.000  -0.001  -0.030  -0.002  -0.000
  0.002   0.001  -0.006   0.016   0.011   0.008  -0.004   0.005  -0.031  -0.019  -0.004   0.000   0.000  -0.002  -0.030   0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.611E+02 0.224E+02 0.307E+01   -.612E+02 -.239E+02 -.770E+00   -.185E+01 -.103E+00 -.162E+01   0.420E-03 -.762E-03 -.595E-02
   0.146E+02 0.111E+01 -.383E+01   -.141E+02 -.188E+01 0.232E+01   0.272E+00 0.203E+01 0.144E+01   0.983E-03 -.134E-02 -.198E-03
   -.396E+02 -.262E+02 -.218E+01   0.383E+02 0.297E+02 0.492E+00   0.351E-01 -.303E+00 0.752E+00   -.135E-02 0.340E-02 0.441E-02
   -.665E+02 0.220E+01 -.540E+01   0.660E+02 -.313E+01 0.576E+01   -.105E+00 -.165E+01 -.192E+01   -.134E-02 -.482E-02 0.111E-04
   -.292E+02 0.156E+02 0.511E+02   0.313E+02 -.156E+02 -.506E+02   -.164E+01 0.339E+00 -.166E+01   -.228E-02 -.439E-03 0.807E-02
   0.108E+02 0.317E+02 -.607E+02   -.930E+01 -.336E+02 0.646E+02   -.606E+00 0.114E+00 -.113E+01   -.334E-02 -.124E-02 -.475E-02
   0.322E+02 -.258E+02 0.628E+01   -.300E+02 0.283E+02 -.788E+01   -.218E+01 -.995E+00 0.117E+01   -.166E-02 -.113E-02 -.889E-03
   0.762E+01 0.222E+02 0.813E+01   -.971E+01 -.233E+02 -.876E+01   0.177E+01 0.747E+00 0.114E+00   0.153E-02 -.457E-03 0.519E-02
   0.115E+02 0.592E+01 0.853E+01   -.112E+02 -.611E+01 -.936E+01   -.124E+01 -.207E+01 0.330E-01   0.188E-03 -.256E-03 0.235E-02
   0.700E+02 -.454E+01 0.121E+02   -.692E+02 0.541E+01 -.129E+02   -.777E+00 0.878E+00 0.111E+01   0.178E-02 -.426E-03 0.339E-02
   -.429E+02 0.112E+02 -.114E+02   0.430E+02 -.116E+02 0.121E+02   -.126E+00 0.130E+01 0.364E+00   -.222E-02 -.402E-03 -.254E-02
   0.492E+02 -.815E+01 0.319E+01   -.496E+02 0.866E+01 -.246E+01   0.532E+00 0.306E+00 -.677E+00   0.170E-02 0.459E-03 0.333E-02
   -.394E+02 -.356E+02 0.687E+00   0.404E+02 0.352E+02 -.450E+00   -.741E+00 0.941E+00 0.357E+00   -.269E-02 0.185E-03 -.410E-02
   -.546E+02 0.130E+02 -.248E+02   0.550E+02 -.143E+02 0.258E+02   0.267E+00 0.102E+01 -.125E-01   -.115E-02 0.307E-02 -.284E-02
   -.242E+02 -.117E+02 0.168E+02   0.239E+02 0.103E+02 -.176E+02   0.271E+01 -.437E+00 0.615E+00   -.149E-04 0.195E-02 0.408E-02
   0.434E+02 -.155E+02 -.853E-01   -.435E+02 0.159E+02 -.335E+00   -.339E+00 0.179E-01 -.346E+00   0.259E-02 0.187E-02 -.480E-02
 -----------------------------------------------------------------------------------------------
   0.402E+01 -.213E+01 0.141E+01   0.995E-13 -.711E-14 -.466E-13   -.402E+01 0.213E+01 -.142E+01   -.686E-02 -.354E-03 0.476E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.71512      1.75352      5.52252        -1.959905     -1.606005      0.675596
      6.05745      4.26393      6.15135         0.770798      1.255828     -0.063745
      1.88248      4.49520      1.73699        -1.322965      3.162457     -0.934796
      2.73720      0.39538      2.58090        -0.578903     -2.584455     -1.555677
      0.48389      0.01572      0.41271         0.422505      0.363321     -1.185357
      0.21763      0.07229      3.29939         0.897321     -1.747223      2.704910
      6.45374      3.13471      3.62233         0.068438      1.475454     -0.437682
      3.62768      3.25162      6.45794        -0.318709     -0.310900     -0.507509
      3.74683      0.13218      0.28328        -0.895767     -2.260990     -0.799997
      5.02969      1.54251      2.11588         0.061000      1.740215      0.248221
      2.25116      1.31369      4.89508         0.013989      0.864776      1.117388
      5.01546      4.69743      2.03030         0.093242      0.823436      0.053762
      1.89111      4.54389      4.93337         0.240167      0.553446      0.589581
      3.00259      3.01933      3.11070         0.589648     -0.294588      0.987539
      1.02032      2.40110      1.06556         2.356217     -1.786901     -0.122684
      4.35258      5.58087      4.45557        -0.441672      0.352439     -0.770840
 -----------------------------------------------------------------------------------
    total drift:                               -0.004597      0.000309     -0.001290


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.75105372 eV

  energy  without entropy=     -175.75772197  energy(sigma->0) =     -175.75327647
 
 d Force =-0.8207402E-01[-0.944E-01,-0.697E-01]  d Energy =-0.8199068E-01-0.833E-04
 d Force =-0.1010694E+00[-0.195E+00,-0.686E-02]  d Ewald  =-0.1010679E+00-0.153E-05


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0179

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.751054  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.424360 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.031 BETA=-1.036
     LOOP+:  cpu time    3.38: real time    3.50


----------------------------------------- Iteration   50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.35: real time    1.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.39

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.8388620E-01  (-0.3936250E-04)
 number of electron     111.9999950 magnetization 
 augmentation part       25.2475618 magnetization 

 Broyden mixing:
  rms(total) = 0.41271E-02    rms(broyden)= 0.41233E-02
  rms(prec ) = 0.46305E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.40974046
  -Hartree energ DENC   =      -888.26743952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.21626942
  PAW double counting   =     15267.35865777   -14415.29522705
  entropy T*S    EENTRO =         0.00702431
  eigenvalues    EBANDS =      -258.17531359
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.66717749 eV

  energy without entropy =     -175.67420180  energy(sigma->0) =     -175.66951893


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.40: real time    0.40
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.72: real time    0.72

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3870680E-03  (-0.4427883E-03)
 number of electron     111.9999950 magnetization 
 augmentation part       25.2478412 magnetization 

 Broyden mixing:
  rms(total) = 0.26352E-02    rms(broyden)= 0.26329E-02
  rms(prec ) = 0.31540E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4735
  1.4735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.40974046
  -Hartree energ DENC   =      -888.26119660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.21648367
  PAW double counting   =     15266.74329448   -14414.67874154
  entropy T*S    EENTRO =         0.00703407
  eigenvalues    EBANDS =      -258.18286130
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.66756456 eV

  energy without entropy =     -175.67459863  energy(sigma->0) =     -175.66990925


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




----------------------------------------- Iteration   50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.69

 eigenvalue-minimisations  :   854
 total energy-change (2. order) :-0.7732706E-07  (-0.1012691E-04)
 number of electron     111.9999950 magnetization 
 augmentation part       25.2478412 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6590.40974046
  -Hartree energ DENC   =      -888.26621722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.21623541
  PAW double counting   =     15266.21522785   -14414.14993688
  entropy T*S    EENTRO =         0.00702282
  eigenvalues    EBANDS =      -258.17881582
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.66756464 eV

  energy without entropy =     -175.67458745  energy(sigma->0) =     -175.66990557


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.3775       2 -36.3227       3 -36.8978       4 -36.3776       5 -33.8973
       6 -33.8310       7 -33.7471       8 -34.0983       9 -34.5299      10 -34.4032
      11 -34.6856      12 -34.7443      13 -39.2184      14 -38.6387      15 -38.6753
      16 -38.7641
 
 
 
 E-fermi :   6.5936     XC(G=0): -12.6496     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5008      2.00000
      2     -24.4734      2.00000
      3     -24.4148      2.00000
      4     -24.3854      2.00000
      5     -24.3688      2.00000
      6     -24.3389      2.00000
      7     -24.2434      2.00000
      8     -24.1898      2.00000
      9     -24.1733      2.00000
     10     -24.1135      2.00000
     11     -24.0298      2.00000
     12     -23.9706      2.00000
     13      -1.3614      2.00000
     14       1.1681      2.00000
     15       1.4183      2.00000
     16       1.5489      2.00000
     17       1.7164      2.00000
     18       1.7330      2.00000
     19       1.9099      2.00000
     20       2.1389      2.00000
     21       2.2458      2.00000
     22       2.3242      2.00000
     23       2.4376      2.00000
     24       2.6254      2.00000
     25       2.7229      2.00000
     26       2.9573      2.00000
     27       2.9974      2.00000
     28       3.0662      2.00000
     29       3.2277      2.00000
     30       3.3243      2.00000
     31       3.4066      2.00000
     32       3.4191      2.00000
     33       3.5612      2.00000
     34       3.5791      2.00000
     35       3.6824      2.00000
     36       3.8737      2.00000
     37       3.9784      2.00000
     38       4.0719      2.00000
     39       4.1281      2.00000
     40       4.3429      2.00000
     41       4.4522      2.00000
     42       4.5031      2.00000
     43       4.6573      2.00000
     44       4.7329      2.00000
     45       4.8623      2.00000
     46       5.0517      2.00000
     47       5.1351      2.00000
     48       5.3805      2.00000
     49       5.3985      2.00000
     50       5.4421      2.00000
     51       5.7293      2.00000
     52       5.7908      2.00000
     53       5.9939      2.00000
     54       6.1832      2.00000
     55       6.2168      2.00000
     56       6.3394      2.00278
     57       6.6813     -0.00273
     58       6.9245     -0.00006
     59       7.2736     -0.00000
     60       7.4348     -0.00000
     61       7.4852     -0.00000
     62       7.6951     -0.00000
     63       7.7138     -0.00000
     64       7.8071     -0.00000
     65       7.9131     -0.00000
     66       8.0760     -0.00000
     67       8.0897     -0.00000
     68       8.1322     -0.00000
     69       8.3064     -0.00000
     70       8.3656     -0.00000
     71       8.5725     -0.00000
     72       8.6766     -0.00000
     73       8.7320     -0.00000
     74       8.9656     -0.00000
     75       9.1314     -0.00000
     76       9.1506     -0.00000
     77       9.2625     -0.00000
     78       9.4189      0.00000
     79       9.4757      0.00000
     80       9.5718      0.00000
     81       9.6982      0.00000
     82       9.7900      0.00000
     83       9.9219      0.00000
     84      10.0770      0.00000
     85      10.2199      0.00000
     86      10.3470      0.00000
     87      10.4235      0.00000
     88      10.4632      0.00000
     89      10.5695      0.00000
     90      10.7425      0.00000
     91      10.8616      0.00000
     92      10.9163      0.00000
     93      10.9906      0.00000
     94      11.1707      0.00000
     95      11.2967      0.00000
     96      11.5026      0.00000
     97      11.5675      0.00000
     98      11.6676      0.00000
     99      11.8095      0.00000
    100      11.9754      0.00000
    101      12.1821      0.00000
    102      12.6279      0.00000
    103      12.8250      0.00000
    104      12.8591      0.00000
    105      13.3878      0.00000
    106      14.7576      0.00000
    107      14.8709      0.00000
    108      15.6245      0.00000
    109      16.0638      0.00000
    110      16.3842      0.00000
    111      16.7417      0.00000
    112      16.9109      0.00000
    113      17.3232      0.00000
    114      17.4282      0.00000
    115      17.8735      0.00000
    116      17.9874      0.00000
    117      18.1155      0.00000
    118      18.6152      0.00000
    119      18.8128      0.00000
    120      19.1209      0.00000
    121      19.4116      0.00000
    122      19.4588      0.00000
    123      19.6298      0.00000
    124      20.0013      0.00000
    125      20.2635      0.00000
    126      20.3277      0.00000
    127      20.3518      0.00000
    128      20.4864      0.00000
    129      20.5274      0.00000
    130      20.6126      0.00000
    131      20.7092      0.00000
    132      21.0141      0.00000
    133      21.1648      0.00000
    134      21.2574      0.00000
    135      21.7194      0.00000
    136      21.8315      0.00000
    137      22.2423      0.00000
    138      22.3177      0.00000
    139      22.6509      0.00000
    140      22.6628      0.00000
    141      22.8035      0.00000
    142      22.9280      0.00000
    143      23.1177      0.00000
    144      23.3075      0.00000
    145      23.3884      0.00000
    146      23.5512      0.00000
    147      23.8292      0.00000
    148      23.9045      0.00000
    149      24.2137      0.00000
    150      24.2791      0.00000
    151      24.8539      0.00000
    152      24.9058      0.00000
    153      25.1425      0.00000
    154      25.1868      0.00000
    155      25.3436      0.00000
    156      25.4304      0.00000
    157      25.6902      0.00000
    158      25.7842      0.00000
    159      25.8315      0.00000
    160      26.0861      0.00000
    161      26.4216      0.00000
    162      26.5715      0.00000
    163      26.8252      0.00000
    164      26.9511      0.00000
    165      27.3501      0.00000
    166      27.4596      0.00000
    167      27.9814      0.00000
    168      28.0400      0.00000
    169      28.1681      0.00000
    170      28.3253      0.00000
    171      28.5158      0.00000
    172      28.7157      0.00000
    173      28.8124      0.00000
    174      29.1006      0.00000
    175      29.1538      0.00000
    176      29.3431      0.00000
    177      29.5830      0.00000
    178      29.9395      0.00000
    179      30.0310      0.00000
    180      30.3503      0.00000
    181      30.4952      0.00000
    182      30.6804      0.00000
    183      30.8243      0.00000
    184      31.3486      0.00000
    185      31.3815      0.00000
    186      31.5911      0.00000
    187      31.6834      0.00000
    188      31.9608      0.00000
    189      32.1242      0.00000
    190      32.2476      0.00000
    191      32.5028      0.00000
    192      32.5541      0.00000
    193      32.7394      0.00000
    194      32.8657      0.00000
    195      32.9562      0.00000
    196      33.1497      0.00000
    197      33.2609      0.00000
    198      33.3930      0.00000
    199      33.5240      0.00000
    200      33.5696      0.00000
    201      33.8643      0.00000
    202      33.9541      0.00000
    203      34.0702      0.00000
    204      34.3298      0.00000
    205      34.4201      0.00000
    206      34.4942      0.00000
    207      34.5591      0.00000
    208      34.6298      0.00000
    209      34.6559      0.00000
    210      34.7001      0.00000
    211      34.9891      0.00000
    212      35.1861      0.00000
    213      35.2402      0.00000
    214      35.4797      0.00000
    215      35.6579      0.00000
    216      35.7702      0.00000
    217      35.8355      0.00000
    218      36.1680      0.00000
    219      36.2594      0.00000
    220      36.3581      0.00000
    221      36.4432      0.00000
    222      36.5881      0.00000
    223      36.8640      0.00000
    224      37.0575      0.00000
    225      37.2868      0.00000
    226      37.3552      0.00000
    227      37.5962      0.00000
    228      37.6534      0.00000
    229      37.8478      0.00000
    230      38.0161      0.00000
    231      38.0653      0.00000
    232      38.1959      0.00000
    233      38.2763      0.00000
    234      38.3870      0.00000
    235      38.5176      0.00000
    236      38.7604      0.00000
    237      38.7749      0.00000
    238      39.0203      0.00000
    239      39.1421      0.00000
    240      39.2563      0.00000
    241      39.3535      0.00000
    242      39.6585      0.00000
    243      39.7885      0.00000
    244      39.8613      0.00000
    245      39.9720      0.00000
    246      40.1175      0.00000
    247      40.3665      0.00000
    248      40.4576      0.00000
    249      40.5657      0.00000
    250      40.8476      0.00000
    251      40.9397      0.00000
    252      40.9590      0.00000
    253      41.0009      0.00000
    254      41.1579      0.00000
    255      41.2253      0.00000
    256      41.2560      0.00000
    257      41.3715      0.00000
    258      41.4293      0.00000
    259      41.4900      0.00000
    260      41.5488      0.00000
    261      41.5911      0.00000
    262      41.6645      0.00000
    263      41.7209      0.00000
    264      41.7496      0.00000
    265      41.7717      0.00000
    266      41.8078      0.00000
    267      41.8473      0.00000
    268      41.8673      0.00000
    269      41.8944      0.00000
    270      41.9093      0.00000
    271      41.9215      0.00000
    272      41.9517      0.00000
    273      41.9873      0.00000
    274      42.0096      0.00000
    275      42.0613      0.00000
    276      42.1247      0.00000
    277      42.1318      0.00000
    278      42.1972      0.00000
    279      42.2505      0.00000
    280      42.2655      0.00000
    281      42.2742      0.00000
    282      42.3330      0.00000
    283      42.3505      0.00000
    284      42.3639      0.00000
    285      42.4241      0.00000
    286      42.4542      0.00000
    287      42.4939      0.00000
    288      42.5637      0.00000
    289      42.6202      0.00000
    290      42.6945      0.00000
    291      42.7589      0.00000
    292      42.8666      0.00000
    293      43.0840      0.00000
    294      43.2652      0.00000
    295      43.3083      0.00000
    296      43.3573      0.00000
    297      43.5077      0.00000
    298      43.7930      0.00000
    299      43.8901      0.00000
    300      43.9460      0.00000
    301      44.1034      0.00000
    302      44.3860      0.00000
    303      44.5906      0.00000
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    305      44.9202      0.00000
    306      45.1030      0.00000
    307      45.4253      0.00000
    308      45.6769      0.00000
    309      45.7619      0.00000
    310      45.8713      0.00000
    311      45.9677      0.00000
    312      46.2242      0.00000
    313      46.3177      0.00000
    314      46.5088      0.00000
    315      46.5849      0.00000
    316      46.7655      0.00000
    317      46.8657      0.00000
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    319      47.0771      0.00000
    320      47.1309      0.00000
    321      47.2322      0.00000
    322      47.2932      0.00000
    323      47.3465      0.00000
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    325      47.5157      0.00000
    326      47.5642      0.00000
    327      47.6393      0.00000
    328      47.7152      0.00000
    329      47.7511      0.00000
    330      47.7969      0.00000
    331      47.9185      0.00000
    332      47.9357      0.00000
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    334      48.1035      0.00000
    335      48.1389      0.00000
    336      48.2559      0.00000
    337      48.3953      0.00000
    338      48.6465      0.00000
    339      48.7528      0.00000
    340      48.9502      0.00000
    341      49.0671      0.00000
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    469      66.4367      0.00000
    470      66.5624      0.00000
    471      66.5778      0.00000
    472      66.7138      0.00000
    473      66.9125      0.00000
    474      67.1390      0.00000
    475      67.2833      0.00000
    476      67.6564      0.00000
    477      67.7291      0.00000
    478      67.9573      0.00000
    479      68.1708      0.00000
    480      68.3834      0.00000
    481      68.5130      0.00000
    482      68.6695      0.00000
    483      69.0139      0.00000
    484      69.2835      0.00000
    485      69.4174      0.00000
    486      69.7167      0.00000
    487      69.7829      0.00000
    488      69.9569      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
 
 pseudopotential strength for first ion, spin component:           1
 -7.175   0.001  -0.010  -0.005   0.005  -7.402   0.001  -0.010
  0.001  -7.199   0.007   0.001  -0.002   0.001  -7.425   0.007
 -0.010   0.007  -7.226  -0.000   0.000  -0.010   0.007  -7.452
 -0.005   0.001  -0.000  -7.197  -0.003  -0.005   0.001  -0.000
  0.005  -0.002   0.000  -0.003  -7.200   0.005  -0.002   0.000
 -7.402   0.001  -0.010  -0.005   0.005  -7.618   0.001  -0.010
  0.001  -7.425   0.007   0.001  -0.002   0.001  -7.641   0.007
 -0.010   0.007  -7.452  -0.000   0.000  -0.010   0.007  -7.667
 -0.005   0.001  -0.000  -7.423  -0.003  -0.005   0.001  -0.000
  0.005  -0.002   0.000  -0.003  -7.426   0.005  -0.002   0.000
 -0.002   0.003   0.011  -0.000  -0.000  -0.002   0.003   0.011
 -0.004   0.007   0.022  -0.000   0.000  -0.004   0.007   0.023
  0.027  -0.013  -0.013  -0.007  -0.032   0.027  -0.013  -0.013
 -0.007   0.039  -0.033   0.031   0.002  -0.007   0.040  -0.033
  0.029  -0.007  -0.003  -0.009   0.010   0.030  -0.007  -0.003
  0.038  -0.013  -0.017  -0.008  -0.042   0.038  -0.013  -0.017
 -0.008   0.052  -0.037   0.042   0.002  -0.009   0.053  -0.038
  0.040  -0.008  -0.007  -0.010   0.017   0.040  -0.009  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.203  -0.190   0.058  -0.312  -0.090  -2.978   0.231  -0.143   0.255   0.147  -0.153   0.001  -0.045  -0.012  -0.073   0.004
 -0.190   2.560  -0.306   0.005   0.357   0.235  -3.444   0.375  -0.100  -0.429  -0.061  -0.016  -0.047  -0.061  -0.028   0.008
  0.058  -0.306   2.509  -0.163   0.069  -0.133   0.356  -3.571   0.113  -0.131  -0.094   0.003   0.035  -0.092   0.029   0.001
 -0.312   0.005  -0.163   1.949  -0.094   0.255  -0.093   0.120  -2.771   0.071   0.228  -0.008  -0.050  -0.118  -0.097   0.005
 -0.090   0.357   0.069  -0.094   2.160   0.147  -0.421  -0.126   0.065  -3.176   0.026  -0.002   0.053   0.019  -0.095   0.005
 -2.978   0.235  -0.133   0.255   0.147   4.852  -0.281   0.189  -0.294  -0.164   0.045  -0.007   0.063   0.005   0.035   0.001
  0.231  -3.444   0.356  -0.093  -0.421  -0.281   5.404  -0.402   0.170   0.501  -0.140   0.012   0.094   0.035   0.004  -0.019
 -0.143   0.375  -3.571   0.120  -0.126   0.189  -0.402   5.357  -0.083   0.203   0.033   0.005  -0.065   0.104  -0.011   0.000
  0.255  -0.100   0.113  -2.771   0.065  -0.294   0.170  -0.083   4.607  -0.083  -0.211   0.009  -0.023   0.218   0.204  -0.002
  0.147  -0.429  -0.131   0.071  -3.176  -0.164   0.501   0.203  -0.083   4.966  -0.149   0.002  -0.146   0.031   0.152  -0.002
 -0.153  -0.061  -0.094   0.228   0.026   0.045  -0.140   0.033  -0.211  -0.149   1.995  -0.091   0.004   0.094   0.069   0.007
  0.001  -0.016   0.003  -0.008  -0.002  -0.007   0.012   0.005   0.009   0.002  -0.091   0.006  -0.001  -0.002  -0.002  -0.000
 -0.045  -0.047   0.035  -0.050   0.053   0.063   0.094  -0.065  -0.023  -0.146   0.004  -0.001   0.275   0.013  -0.005  -0.029
 -0.012  -0.061  -0.092  -0.118   0.019   0.005   0.035   0.104   0.218   0.031   0.094  -0.002   0.013   0.265   0.021  -0.002
 -0.073  -0.028   0.029  -0.097  -0.095   0.035   0.004  -0.011   0.204   0.152   0.069  -0.002  -0.005   0.021   0.256  -0.001
  0.004   0.008   0.001   0.005   0.005   0.001  -0.019   0.000  -0.002  -0.002   0.007  -0.000  -0.029  -0.002  -0.001   0.003
  0.001  -0.001   0.022   0.012  -0.003  -0.004   0.016  -0.034  -0.014  -0.001  -0.014   0.000  -0.001  -0.030  -0.002  -0.000
  0.002   0.001  -0.006   0.016   0.011   0.008  -0.004   0.005  -0.031  -0.019  -0.004   0.000   0.000  -0.002  -0.030   0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.24: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.608E+02 0.242E+02 0.314E+01   -.609E+02 -.259E+02 -.811E+00   -.192E+01 -.166E+00 -.173E+01   -.405E-02 0.839E-02 -.214E-02
   0.145E+02 -.117E+01 -.415E+01   -.141E+02 0.601E+00 0.277E+01   0.355E+00 0.198E+01 0.132E+01   -.257E-02 0.132E-02 0.571E-02
   -.388E+02 -.273E+02 -.246E+01   0.374E+02 0.309E+02 0.673E+00   -.560E-01 -.328E+00 0.718E+00   0.628E-02 0.230E-02 0.429E-02
   -.664E+02 0.306E+01 -.718E+01   0.657E+02 -.401E+01 0.779E+01   0.151E-01 -.180E+01 -.188E+01   0.390E-02 -.415E-02 -.551E-02
   -.277E+02 0.168E+02 0.521E+02   0.295E+02 -.169E+02 -.517E+02   -.165E+01 0.403E+00 -.165E+01   0.125E-01 -.235E-01 0.172E-01
   0.114E+02 0.338E+02 -.610E+02   -.992E+01 -.357E+02 0.648E+02   -.564E+00 0.154E+00 -.118E+01   0.831E-02 -.115E-01 -.194E-01
   0.343E+02 -.273E+02 0.617E+01   -.323E+02 0.298E+02 -.780E+01   -.215E+01 -.931E+00 0.131E+01   0.608E-02 0.189E-01 -.204E-01
   0.739E+01 0.222E+02 0.855E+01   -.953E+01 -.233E+02 -.921E+01   0.177E+01 0.725E+00 0.186E+00   -.408E-02 0.127E-01 0.196E-01
   0.101E+02 0.586E+01 0.968E+01   -.981E+01 -.607E+01 -.106E+02   -.116E+01 -.201E+01 -.133E-01   -.516E-02 -.445E-02 0.121E-01
   0.698E+02 -.457E+01 0.116E+02   -.689E+02 0.548E+01 -.124E+02   -.757E+00 0.943E+00 0.109E+01   -.866E-02 0.317E-02 0.229E-02
   -.428E+02 0.125E+02 -.110E+02   0.430E+02 -.130E+02 0.117E+02   -.129E+00 0.130E+01 0.366E+00   0.425E-02 0.189E-02 -.625E-02
   0.476E+02 -.898E+01 0.192E+01   -.479E+02 0.952E+01 -.113E+01   0.619E+00 0.304E+00 -.615E+00   -.401E-02 -.361E-02 -.197E-03
   -.396E+02 -.363E+02 0.101E+01   0.407E+02 0.360E+02 -.790E+00   -.683E+00 0.986E+00 0.348E+00   0.182E-02 -.373E-02 -.403E-02
   -.562E+02 0.129E+02 -.253E+02   0.567E+02 -.143E+02 0.265E+02   0.202E+00 0.108E+01 -.232E-01   -.103E-02 0.314E-02 -.104E-01
   -.239E+02 -.120E+02 0.178E+02   0.236E+02 0.106E+02 -.186E+02   0.283E+01 -.460E+00 0.647E+00   0.851E-02 0.101E-01 0.116E-01
   0.432E+02 -.159E+02 0.615E+00   -.432E+02 0.163E+02 -.115E+01   -.402E+00 0.109E-01 -.357E+00   -.516E-02 -.647E-02 -.833E-02
 -----------------------------------------------------------------------------------------------
   0.366E+01 -.219E+01 0.145E+01   0.142E-13 0.711E-14 -.264E-13   -.369E+01 0.219E+01 -.146E+01   0.170E-01 0.447E-02 -.389E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.71730      1.76319      5.52903        -2.004254     -1.831547      0.603675
      6.06206      4.25786      6.14540         0.804805      1.415767     -0.058161
      1.89217      4.49323      1.74227        -1.469490      3.325433     -1.060506
      2.73676      0.40513      2.56622        -0.652664     -2.761608     -1.268308
      0.49455      0.01528      0.41852         0.246238      0.335962     -1.287075
      0.21774      0.07384      3.30799         0.940922     -1.780090      2.606852
      6.45878      3.12925      3.61662        -0.079575      1.531849     -0.341205
      3.62791      3.25476      6.45591        -0.373695     -0.340521     -0.460364
      3.74613      0.13027      0.28406        -0.845534     -2.225051     -0.912681
      5.02773      1.53152      2.11263         0.102552      1.861194      0.317390
      2.25635      1.32147      4.89677         0.013158      0.828051      1.068902
      5.00931      4.69370      2.02339         0.248687      0.837771      0.176642
      1.88778      4.54414      4.93350         0.326296      0.619915      0.564087
      3.00001      3.01863      3.11074         0.665814     -0.345013      1.077040
      1.01330      2.40499      1.07110         2.526777     -1.828080     -0.134908
      4.35267      5.58080      4.45871        -0.454276      0.356233     -0.896500
 -----------------------------------------------------------------------------------
    total drift:                               -0.004238      0.000265     -0.005121


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.66756464 eV

  energy  without entropy=     -175.67458745  energy(sigma->0) =     -175.66990557
 
 d Force =-0.8356730E-01[-0.953E-01,-0.719E-01]  d Energy =-0.8348908E-01-0.782E-04
 d Force =-0.4062970E-01[-0.130E+00, 0.491E-01]  d Ewald  =-0.4060138E-01-0.283E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0182

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.667565  see above
  kinetic energy EKIN   =         2.326694
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1200.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.340870 eV

  maximum distance moved by ions :      0.28E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :  1200.000
 mean temperature <T/S>/<1/S>  :  1200.000

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.030 BETA=-1.035
    POTLOK:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    0.24: real time    0.24
 writing wavefunctions
     LOOP+:  cpu time    3.84: real time    3.90
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    46192. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5424. kBytes
   fftplans  :       1025. kBytes
   grid      :       2617. kBytes
   one-center:        124. kBytes
   wavefun   :       7002. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      180.374
                            User time (sec):      179.361
                          System time (sec):        1.013
                         Elapsed time (sec):      181.540
  
                   Maximum memory used (kb):       62876.
                   Average memory used (kb):           0.
  
                          Minor page faults:       103234
                          Major page faults:            6
                 Voluntary context switches:         3868
