 vasp.5.3.5 31Mar14 (build Jul 17 2014 13:01:49) gamma-only                     
  
 executed on             LinuxIFC date 2016.05.15  18:48:25
 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
 
  Using predictor-coordinates on the file
 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  0.898  0.627  0.936-   2 2.41   6 2.60  15 2.62  10 2.65   9 2.66  16 2.70  13 2.72  14 2.83
                             7 3.08  12 3.30  11 3.45
   2  0.555  0.502  0.013-   1 2.41   9 2.53  16 2.64   7 2.83  11 2.91  14 2.96   6 3.03   5 3.07
                             3 3.08  12 3.13  15 3.21  12 3.34   4 3.41   5 3.43
   3  0.360  0.157  0.748-  12 2.43   8 2.58   4 2.65   5 2.69  10 2.73  15 2.88  16 3.05   2 3.08
                             9 3.09   6 3.20   6 3.40   9 3.49
   4  0.482  0.112  0.360-  12 2.36   3 2.65   7 2.66   5 2.71  11 2.77  14 2.85  15 2.95   8 2.96
                            16 3.03   2 3.41
   5  0.499  0.490  0.541-   9 2.55   3 2.69  11 2.69   4 2.71  15 2.74  14 2.83   2 3.07   7 3.15
                             6 3.21  13 3.25  13 3.27   2 3.43  16 3.47
   6  0.876  0.261  0.770-   8 2.48  10 2.52  13 2.57   1 2.60  12 2.95  15 3.01   2 3.03  16 3.11
                             7 3.19   3 3.20   5 3.21   7 3.30   3 3.40
   7  0.842  0.285  0.262-  16 2.44   4 2.66   8 2.68  13 2.69   2 2.83  10 2.87  12 2.87   1 3.08
                             5 3.15   6 3.19  14 3.20   6 3.30  14 3.40
   8  0.059  0.038  0.516-   6 2.48   3 2.58   7 2.68  11 2.85  14 2.88  15 2.95   4 2.96  10 3.12
                            13 3.14   9 3.27  10 3.36  13 3.37  16 3.47
   9  0.283  0.689  0.805-   2 2.53   5 2.55   1 2.66  13 2.67  10 2.78  15 2.86  16 2.93   3 3.09
                            11 3.12  12 3.19   8 3.27  11 3.37   3 3.49
  10  0.057  1.000  0.997-   6 2.52   1 2.65  16 2.72   3 2.73   9 2.78   7 2.87  11 2.92  12 3.08
                             8 3.12  14 3.24  15 3.35   8 3.36  12 3.39
  11  0.286  0.739  0.285-  16 2.62   5 2.69  13 2.71   4 2.77   8 2.85   2 2.91  10 2.92  14 3.07
                             9 3.12  12 3.14   9 3.37  14 3.42   1 3.45
  12  0.581  0.018  0.020-   4 2.36   3 2.43  15 2.53  14 2.80   7 2.87   6 2.95  10 3.08   2 3.13
                            11 3.14   9 3.19   1 3.30   2 3.34  10 3.39
  13  0.001  0.556  0.534-  14 2.48   6 2.57   9 2.67   7 2.69  11 2.71   1 2.72  15 2.99  16 3.11
                             8 3.14   5 3.25   5 3.27   8 3.37
  14  0.759  0.769  0.326-  15 2.40  13 2.48  12 2.80   5 2.83   1 2.83   4 2.85   8 2.88   2 2.96
                            11 3.07   7 3.20  10 3.24   7 3.40  11 3.42
  15  0.675  0.850  0.679-  14 2.40  12 2.53   1 2.62   5 2.74   9 2.86   3 2.88   4 2.95   8 2.95
                            13 2.99   6 3.01   2 3.21  10 3.35
  16  0.180  0.382  0.123-   7 2.44  11 2.62   2 2.64   1 2.70  10 2.72   9 2.93   4 3.03   3 3.05
                             6 3.11  13 3.11   8 3.47   5 3.47
 
  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   = 1401.6    initial temperature
   TEBEG  = 1400.0;   TEEND  =1400.0 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  =   0.12  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  =   0.12


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


  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) 
   0.89779652  0.62670192  0.93557235
   0.55543505  0.50226055  0.01348347
   0.36046271  0.15725113  0.74840374
   0.48213154  0.11195745  0.35982321
   0.49893807  0.48995810  0.54134206
   0.87629088  0.26070097  0.77012760
   0.84229578  0.28482647  0.26190724
   0.05859822  0.03767259  0.51572106
   0.28263597  0.68863546  0.80489119
   0.05698793  0.99983480  0.99670262
   0.28561168  0.73882873  0.28528408
   0.58097277  0.01841805  0.02023124
   0.00091217  0.55600932  0.53390693
   0.75855617  0.76924943  0.32634987
   0.67538559  0.84995957  0.67946172
   0.18038763  0.38193571  0.12273994
 
 position of ions in cartesian coordinates  (Angst):
   5.80215016  4.05015899  6.04628235
   3.58958571  3.24593721  0.08713900
   2.32954653  1.01625997  4.83667600
   3.11585034  0.72354250  2.32541366
   3.22446516  3.16643070  3.49850757
   5.66316660  1.68482071  4.97706983
   5.44346796  1.84073552  1.69261642
   0.37870011  0.24346499  3.33292785
   1.82657908  4.45041416  5.20173496
   0.36829339  6.46158847  6.44134627
   1.84581007  4.77479600  1.84369290
   3.75462722  0.11902956  0.13074752
   0.00589505  3.59329702  3.45045688
   4.90228766  4.97139452  2.10908698
   4.36478480  5.49299640  4.39112743
   1.16578322  2.46831915  0.79322602
 


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


 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    41521. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5421. 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         2429
 Maximum index for augmentation-charges          859 (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    0.98: real time    0.98
       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    1.02: real time    1.03

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1755375E+03  (-0.7014260E-03)
 number of electron     112.0000090 magnetization 
 augmentation part       25.2792135 magnetization 

 Broyden mixing:
  rms(total) = 0.22905E-01    rms(broyden)= 0.22887E-01
  rms(prec ) = 0.61881E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6509.40731912
  -Hartree energ DENC   =      -970.77435637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.98179180
  PAW double counting   =     15437.47085744   -14584.54167136
  entropy T*S    EENTRO =         0.01748996
  eigenvalues    EBANDS =      -257.65186957
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.53753035 eV

  energy without entropy =     -175.55502031  energy(sigma->0) =     -175.54336034


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  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    0.73: real time    0.73

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2131354E-02  (-0.2452168E-04)
 number of electron     112.0000090 magnetization 
 augmentation part       25.2860890 magnetization 

 Broyden mixing:
  rms(total) = 0.39002E-01    rms(broyden)= 0.38951E-01
  rms(prec ) = 0.99153E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3648
  0.3648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6509.40731912
  -Hartree energ DENC   =      -970.84318612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.97897826
  PAW double counting   =     15438.27228634   -14585.34423040
  entropy T*S    EENTRO =         0.01803684
  eigenvalues    EBANDS =      -257.58740145
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.53966170 eV

  energy without entropy =     -175.55769854  energy(sigma->0) =     -175.54567398


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




----------------------------------------- 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  :   905
 total energy-change (2. order) : 0.3478071E-02  (-0.3558177E-05)
 number of electron     112.0000090 magnetization 
 augmentation part       25.2813347 magnetization 

 Broyden mixing:
  rms(total) = 0.44397E-02    rms(broyden)= 0.43134E-02
  rms(prec ) = 0.78854E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4275
  0.4275  0.4275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6509.40731912
  -Hartree energ DENC   =      -970.82810209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.97991030
  PAW double counting   =     15437.87172529   -14584.94274081
  entropy T*S    EENTRO =         0.01774928
  eigenvalues    EBANDS =      -257.59871635
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.53618363 eV

  energy without entropy =     -175.55393291  energy(sigma->0) =     -175.54210006


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: 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  :   650
 total energy-change (2. order) : 0.2763138E-04  (-0.3442163E-06)
 number of electron     112.0000090 magnetization 
 augmentation part       25.2813347 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6509.40731912
  -Hartree energ DENC   =      -970.81196831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.98048223
  PAW double counting   =     15438.06778561   -14585.13967022
  entropy T*S    EENTRO =         0.01771587
  eigenvalues    EBANDS =      -257.61334805
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.53615600 eV

  energy without entropy =     -175.55387187  energy(sigma->0) =     -175.54206129


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




 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 -36.3464       2 -36.7184       3 -36.4122       4 -36.2973       5 -34.0338
       6 -33.8218       7 -33.7265       8 -33.9119       9 -34.5144      10 -34.7211
      11 -34.9094      12 -34.7859      13 -38.7092      14 -38.9860      15 -38.5295
      16 -38.5164
 
 
 
 E-fermi :   6.6879     XC(G=0): -12.6449     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0066      2.00000
      2     -24.5900      2.00000
      3     -24.5237      2.00000
      4     -24.4226      2.00000
      5     -24.3624      2.00000
      6     -24.3235      2.00000
      7     -24.2482      2.00000
      8     -24.2120      2.00000
      9     -24.1603      2.00000
     10     -24.0545      2.00000
     11     -23.7491      2.00000
     12     -23.5515      2.00000
     13      -1.4050      2.00000
     14       1.0963      2.00000
     15       1.4767      2.00000
     16       1.4930      2.00000
     17       1.7183      2.00000
     18       1.9227      2.00000
     19       1.9925      2.00000
     20       2.1377      2.00000
     21       2.2851      2.00000
     22       2.3237      2.00000
     23       2.3694      2.00000
     24       2.6407      2.00000
     25       2.7428      2.00000
     26       2.8425      2.00000
     27       2.9555      2.00000
     28       3.0049      2.00000
     29       3.1566      2.00000
     30       3.2260      2.00000
     31       3.4126      2.00000
     32       3.5078      2.00000
     33       3.6473      2.00000
     34       3.6831      2.00000
     35       3.8255      2.00000
     36       3.8505      2.00000
     37       4.0091      2.00000
     38       4.1449      2.00000
     39       4.2274      2.00000
     40       4.3753      2.00000
     41       4.4281      2.00000
     42       4.5626      2.00000
     43       4.7012      2.00000
     44       4.8032      2.00000
     45       4.9534      2.00000
     46       4.9911      2.00000
     47       5.1861      2.00000
     48       5.2607      2.00000
     49       5.2812      2.00000
     50       5.4070      2.00000
     51       5.6261      2.00000
     52       5.7143      2.00000
     53       5.9132      2.00000
     54       6.1239      2.00000
     55       6.3840      2.00213
     56       6.4014      2.00398
     57       6.7768      0.05615
     58       6.8170     -0.06190
     59       7.0358     -0.00035
     60       7.2695     -0.00000
     61       7.3621     -0.00000
     62       7.4231     -0.00000
     63       7.5842     -0.00000
     64       7.8214     -0.00000
     65       7.9372     -0.00000
     66       8.0769     -0.00000
     67       8.2113     -0.00000
     68       8.2594     -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
 -7.170   0.007  -0.007  -0.025   0.001  -7.396   0.007  -0.007
  0.007  -7.173  -0.004   0.001   0.008   0.007  -7.399  -0.003
 -0.007  -0.004  -7.169  -0.002  -0.010  -0.007  -0.003  -7.395
 -0.025   0.001  -0.002  -7.162  -0.006  -0.024   0.001  -0.002
  0.001   0.008  -0.010  -0.006  -7.182   0.001   0.008  -0.010
 -7.396   0.007  -0.007  -0.024   0.001  -7.612   0.007  -0.007
  0.007  -7.399  -0.003   0.001   0.008   0.007  -7.615  -0.003
 -0.007  -0.003  -7.395  -0.002  -0.010  -0.007  -0.003  -7.611
 -0.024   0.001  -0.002  -7.389  -0.006  -0.024   0.001  -0.002
  0.001   0.008  -0.010  -0.006  -7.408   0.001   0.008  -0.010
 -0.004   0.012  -0.001   0.002  -0.007  -0.004   0.012  -0.001
 -0.009   0.023  -0.002   0.005  -0.014  -0.009   0.023  -0.002
 -0.013  -0.007   0.003   0.004   0.000  -0.013  -0.007   0.003
  0.004  -0.003  -0.006  -0.019   0.003   0.004  -0.003  -0.007
 -0.008   0.004   0.013  -0.001  -0.029  -0.008   0.004   0.013
 -0.018  -0.011   0.004   0.005   0.002  -0.018  -0.012   0.004
  0.005  -0.005  -0.012  -0.025   0.003   0.005  -0.005  -0.012
 -0.011   0.005   0.017  -0.005  -0.036  -0.011   0.005   0.017
 total augmentation occupancy for first ion, spin component:           1
  2.433  -0.269  -0.007   0.260  -0.107  -3.615   0.273  -0.036  -0.280   0.138   0.066  -0.008   0.032  -0.017   0.010  -0.002
 -0.269   2.302   0.004   0.167   0.066   0.273  -3.391   0.001  -0.072  -0.154  -0.004  -0.009  -0.023   0.023   0.016   0.003
 -0.007   0.004   2.471  -0.176   0.007  -0.031  -0.003  -3.514   0.284  -0.015  -0.106   0.008   0.025   0.091  -0.002  -0.002
  0.260   0.167  -0.176   2.396   0.109  -0.267  -0.075   0.278  -3.538  -0.156   0.054  -0.002   0.015   0.075  -0.002  -0.005
 -0.107   0.066   0.007   0.109   2.549   0.139  -0.165  -0.016  -0.178  -3.724   0.070  -0.002  -0.052  -0.013  -0.028   0.011
 -3.615   0.273  -0.031  -0.267   0.139   5.772  -0.165  -0.066   0.100  -0.140  -0.057   0.014  -0.023   0.006  -0.025  -0.002
  0.273  -3.391  -0.003  -0.075  -0.165  -0.165   5.420   0.055  -0.049   0.122  -0.058   0.025  -0.011  -0.039   0.000  -0.002
 -0.036   0.001  -3.514   0.278  -0.016  -0.066   0.055   5.483  -0.407  -0.039  -0.031  -0.012  -0.034  -0.099  -0.008   0.004
 -0.280  -0.072   0.284  -3.538  -0.178   0.100  -0.049  -0.407   5.580   0.078  -0.132   0.002  -0.001  -0.068  -0.017   0.006
  0.138  -0.154  -0.015  -0.156  -3.724  -0.140   0.122  -0.039   0.078   5.817   0.019  -0.005   0.066  -0.001   0.007  -0.013
  0.066  -0.004  -0.106   0.054   0.070  -0.057  -0.058  -0.031  -0.132   0.019   2.261  -0.093  -0.034  -0.115   0.029   0.002
 -0.008  -0.009   0.008  -0.002  -0.002   0.014   0.025  -0.012   0.002  -0.005  -0.093   0.006  -0.000   0.000  -0.001  -0.000
  0.032  -0.023   0.025   0.015  -0.052  -0.023  -0.011  -0.034  -0.001   0.066  -0.034  -0.000   0.299  -0.037  -0.049  -0.033
 -0.017   0.023   0.091   0.075  -0.013   0.006  -0.039  -0.099  -0.068  -0.001  -0.115   0.000  -0.037   0.300   0.024   0.004
  0.010   0.016  -0.002  -0.002  -0.028  -0.025   0.000  -0.008  -0.017   0.007   0.029  -0.001  -0.049   0.024   0.306   0.005
 -0.002   0.003  -0.002  -0.005   0.011  -0.002  -0.002   0.004   0.006  -0.013   0.002  -0.000  -0.033   0.004   0.005   0.004
 -0.002  -0.004  -0.008  -0.003   0.001   0.006   0.006   0.008  -0.002   0.003   0.010   0.000   0.003  -0.033  -0.003  -0.000
  0.004  -0.004  -0.004  -0.000   0.015  -0.006   0.005   0.011   0.005  -0.023  -0.010   0.000   0.005  -0.002  -0.032  -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
 -----------------------------------------------------------------------------------------------
   -.297E+02 -.831E+02 -.341E+02   0.310E+02 0.830E+02 0.342E+02   -.146E+01 0.661E+00 0.291E+01   -.438E-02 0.379E-02 0.579E-02
   0.609E+02 -.357E+02 -.170E+02   -.617E+02 0.347E+02 0.174E+02   0.364E+00 0.119E+00 -.204E+00   -.308E-03 -.559E-02 0.545E-02
   -.152E+02 0.256E+02 -.615E+02   0.150E+02 -.257E+02 0.604E+02   0.155E+00 0.980E+00 0.118E+01   0.905E-02 0.252E-02 -.703E-02
   0.504E+02 0.524E+02 0.365E+02   -.522E+02 -.525E+02 -.339E+02   0.101E+01 0.132E+01 -.314E+01   0.201E-02 0.197E-02 0.843E-03
   0.785E+02 -.428E+02 0.128E+02   -.766E+02 0.419E+02 -.153E+02   -.306E+01 -.477E+00 0.628E+00   0.467E-02 -.194E-01 -.128E-01
   0.415E+02 -.773E+01 -.857E+02   -.459E+02 0.873E+01 0.871E+02   0.305E+01 -.284E+00 -.187E+01   -.157E-01 -.205E-02 0.164E-02
   0.340E+02 -.390E+01 0.680E+02   -.377E+02 0.375E+01 -.672E+02   0.241E+01 0.498E+00 0.641E+00   -.279E-01 -.563E-02 0.762E-03
   -.124E+03 0.145E+03 0.567E+02   0.125E+03 -.149E+03 -.602E+02   -.306E+00 0.260E+01 0.121E+01   0.123E-01 0.484E-02 -.668E-02
   0.751E+01 -.390E+02 -.410E+02   -.776E+01 0.394E+02 0.424E+02   -.138E+00 -.225E+00 -.121E+01   0.478E-02 0.288E-03 -.216E-02
   -.519E+02 0.707E+02 -.371E+02   0.521E+02 -.702E+02 0.374E+02   0.208E+00 -.855E+00 0.187E+01   0.151E-02 0.991E-04 0.400E-02
   -.714E+00 -.254E+02 0.484E+02   0.957E+00 0.247E+02 -.481E+02   0.202E+00 0.144E+01 0.608E+00   0.852E-02 0.489E-02 0.202E-02
   0.435E+02 0.465E+02 -.451E+01   -.427E+02 -.478E+02 0.403E+01   -.125E+01 -.192E+01 0.578E+00   -.411E-02 0.424E-02 0.926E-02
   -.659E+02 -.616E+02 0.782E+01   0.659E+02 0.627E+02 -.801E+01   -.404E+00 -.713E+00 -.114E+01   -.155E-02 -.924E-03 -.541E-02
   0.111E+02 -.172E+02 0.734E+02   -.118E+02 0.177E+02 -.738E+02   0.225E+01 0.444E+00 -.113E+01   -.104E-01 0.387E-02 -.589E-03
   0.396E+02 -.634E+01 -.395E+02   -.402E+02 0.723E+01 0.397E+02   0.589E+00 0.122E+01 -.573E+00   -.857E-02 0.313E-02 -.934E-02
   -.846E+02 -.206E+02 0.153E+02   0.865E+02 0.211E+02 -.162E+02   0.909E+00 -.182E+01 0.115E+01   0.836E-02 -.666E-02 0.500E-02
 -----------------------------------------------------------------------------------------------
   -.451E+01 -.297E+01 -.149E+01   0.426E-13 0.355E-13 -.142E-13   0.454E+01 0.297E+01 0.150E+01   -.218E-01 -.106E-01 -.924E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.80215      4.05016      6.04628        -0.207503      0.638484      3.007062
      3.58959      3.24594      0.08714        -0.467304     -0.878683      0.243184
      2.32955      1.01626      4.83668        -0.048039      0.877056      0.086253
      3.11585      0.72354      2.32541        -0.727096      1.195395     -0.455064
      3.22447      3.16643      3.49851        -1.137268     -1.385146     -1.971336
      5.66317      1.68482      4.97707        -1.361079      0.709478     -0.415031
      5.44347      1.84074      1.69262        -1.262653      0.335410      1.455713
      0.37870      0.24346      3.33293         1.120484     -0.926589     -2.274101
      1.82658      4.45041      5.20173        -0.384985      0.226327      0.193644
      0.36829      6.46159      6.44135         0.455010     -0.358688      2.107774
      1.84581      4.77480      1.84369         0.454262      0.745293      0.878238
      3.75463      0.11903      0.13075        -0.515961     -3.177730      0.103094
      0.00590      3.59330      3.45046        -0.350808      0.354276     -1.333384
      4.90229      4.97139      2.10909         1.587006      0.899317     -1.543325
      4.36478      5.49300      4.39113        -0.045566      2.118551     -0.390047
      1.16578      2.46832      0.79323         2.896594     -1.375545      0.313394
 -----------------------------------------------------------------------------------
    total drift:                                0.005094     -0.002795      0.006069


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.53615600 eV

  energy  without entropy=     -175.55387187  energy(sigma->0) =     -175.54206129
 


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


    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  =      -175.536156  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.821680 eV

  maximum distance moved by ions :      0.26E-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    0.10: real time    0.10
     LOOP+:  cpu time    3.48: real time    3.50


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.09: real time    1.09
       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    1.13: real time    1.14

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.7941965E-02  (-0.5942991E-01)
 number of electron     112.0000085 magnetization 
 augmentation part       25.2842237 magnetization 

 Broyden mixing:
  rms(total) = 0.52029E-01    rms(broyden)= 0.51356E-01
  rms(prec ) = 0.88782E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6505.89316864
  -Hartree energ DENC   =      -974.16713558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96477810
  PAW double counting   =     15438.39609571   -14585.46810296
  entropy T*S    EENTRO =         0.01854859
  eigenvalues    EBANDS =      -257.78083116
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.52824167 eV

  energy without entropy =     -175.54679026  energy(sigma->0) =     -175.53442453


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




----------------------------------------- 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    0.41: real time    0.41
    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    0.73: real time    0.74

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7286716E-02  (-0.8098995E-02)
 number of electron     112.0000086 magnetization 
 augmentation part       25.2694010 magnetization 

 Broyden mixing:
  rms(total) = 0.53694E-01    rms(broyden)= 0.53640E-01
  rms(prec ) = 0.97166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4556
  0.4556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6505.89316864
  -Hartree energ DENC   =      -974.91627367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.93450474
  PAW double counting   =     15440.17585056   -14587.23872731
  entropy T*S    EENTRO =         0.01887659
  eigenvalues    EBANDS =      -257.07871163
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.53552838 eV

  energy without entropy =     -175.55440497  energy(sigma->0) =     -175.54182058


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: 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) : 0.4413524E-02  (-0.2000214E-03)
 number of electron     112.0000085 magnetization 
 augmentation part       25.2780053 magnetization 

 Broyden mixing:
  rms(total) = 0.25204E-01    rms(broyden)= 0.25188E-01
  rms(prec ) = 0.32285E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0539
  1.6750  0.4328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6505.89316864
  -Hartree energ DENC   =      -974.52963481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.94593437
  PAW double counting   =     15440.54443538   -14587.62485888
  entropy T*S    EENTRO =         0.01892281
  eigenvalues    EBANDS =      -257.43200681
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.53111486 eV

  energy without entropy =     -175.55003767  energy(sigma->0) =     -175.53742246


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




----------------------------------------- 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    0.38: 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    0.68

 eigenvalue-minimisations  :   969
 total energy-change (2. order) : 0.3821832E-04  (-0.1236134E-04)
 number of electron     112.0000085 magnetization 
 augmentation part       25.2780053 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6505.89316864
  -Hartree energ DENC   =      -974.33354569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.95220456
  PAW double counting   =     15441.73728767   -14588.83491012
  entropy T*S    EENTRO =         0.01878488
  eigenvalues    EBANDS =      -257.60445065
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.53107664 eV

  energy without entropy =     -175.54986152  energy(sigma->0) =     -175.53733827


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




 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 -36.3599       2 -36.7375       3 -36.3999       4 -36.2814       5 -34.0320
       6 -33.8219       7 -33.7214       8 -33.9144       9 -34.5304      10 -34.7242
      11 -34.9215      12 -34.7927      13 -38.7200      14 -38.9775      15 -38.5328
      16 -38.5190
 
 
 
 E-fermi :   6.6885     XC(G=0): -12.6456     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0322      2.00000
      2     -24.5927      2.00000
      3     -24.5223      2.00000
      4     -24.4199      2.00000
      5     -24.3670      2.00000
      6     -24.3248      2.00000
      7     -24.2475      2.00000
      8     -24.2117      2.00000
      9     -24.1588      2.00000
     10     -24.0542      2.00000
     11     -23.7478      2.00000
     12     -23.5342      2.00000
     13      -1.4030      2.00000
     14       1.0979      2.00000
     15       1.4821      2.00000
     16       1.4959      2.00000
     17       1.7214      2.00000
     18       1.9218      2.00000
     19       1.9991      2.00000
     20       2.1382      2.00000
     21       2.2785      2.00000
     22       2.3268      2.00000
     23       2.3677      2.00000
     24       2.6387      2.00000
     25       2.7382      2.00000
     26       2.8446      2.00000
     27       2.9614      2.00000
     28       3.0135      2.00000
     29       3.1518      2.00000
     30       3.2247      2.00000
     31       3.4070      2.00000
     32       3.5226      2.00000
     33       3.6576      2.00000
     34       3.6836      2.00000
     35       3.8204      2.00000
     36       3.8360      2.00000
     37       4.0097      2.00000
     38       4.1314      2.00000
     39       4.2258      2.00000
     40       4.3706      2.00000
     41       4.4127      2.00000
     42       4.5488      2.00000
     43       4.7131      2.00000
     44       4.8076      2.00000
     45       4.9526      2.00000
     46       4.9870      2.00000
     47       5.1921      2.00000
     48       5.2622      2.00000
     49       5.2820      2.00000
     50       5.4083      2.00000
     51       5.6214      2.00000
     52       5.7229      2.00000
     53       5.8992      2.00000
     54       6.1292      2.00000
     55       6.3991      2.00360
     56       6.4117      2.00553
     57       6.7784      0.05053
     58       6.8152     -0.05918
     59       7.0290     -0.00049
     60       7.2812     -0.00000
     61       7.3598     -0.00000
     62       7.4208     -0.00000
     63       7.5852     -0.00000
     64       7.8305     -0.00000
     65       7.9478     -0.00000
     66       8.0716     -0.00000
     67       8.1934     -0.00000
     68       8.2415     -0.00000
     69       8.5282     -0.00000
     70       8.6147     -0.00000
     71       8.6793     -0.00000
     72       8.7505     -0.00000
     73       8.8977     -0.00000
     74       8.9798     -0.00000
     75       9.1973     -0.00000
     76       9.2432     -0.00000
     77       9.3743     -0.00000
     78       9.4120     -0.00000
     79       9.5882     -0.00000
     80       9.6757     -0.00000
     81       9.7910     -0.00000
     82       9.8260     -0.00000
     83       9.9381     -0.00000
     84      10.0602      0.00000
     85      10.2788      0.00000
     86      10.3634      0.00000
     87      10.3888      0.00000
     88      10.5178      0.00000
     89      10.6328      0.00000
     90      10.6581      0.00000
     91      10.8138      0.00000
     92      10.8762      0.00000
     93      10.9952      0.00000
     94      11.0171      0.00000
     95      11.2240      0.00000
     96      11.3474      0.00000
     97      11.4565      0.00000
     98      11.7357      0.00000
     99      12.0186      0.00000
    100      12.1666      0.00000
    101      12.2793      0.00000
    102      12.4878      0.00000
    103      12.5835      0.00000
    104      12.8295      0.00000
    105      13.4470      0.00000
    106      14.6343      0.00000
    107      15.0402      0.00000
    108      15.7102      0.00000
    109      15.7816      0.00000
    110      16.4320      0.00000
    111      16.7849      0.00000
    112      16.9691      0.00000
    113      17.4195      0.00000
    114      17.5429      0.00000
    115      17.8035      0.00000
    116      18.0520      0.00000
    117      18.2310      0.00000
    118      18.5555      0.00000
    119      18.7597      0.00000
    120      18.9606      0.00000
    121      19.0750      0.00000
    122      19.2559      0.00000
    123      19.6932      0.00000
    124      19.8029      0.00000
    125      20.0328      0.00000
    126      20.1846      0.00000
    127      20.3069      0.00000
    128      20.3191      0.00000
    129      20.4928      0.00000
    130      20.5319      0.00000
    131      20.6939      0.00000
    132      20.9285      0.00000
    133      21.3196      0.00000
    134      21.5964      0.00000
    135      21.9116      0.00000
    136      21.9286      0.00000
    137      22.0465      0.00000
    138      22.1237      0.00000
    139      22.4204      0.00000
    140      22.5593      0.00000
    141      22.7632      0.00000
    142      22.8308      0.00000
    143      23.0097      0.00000
    144      23.1407      0.00000
    145      23.2730      0.00000
    146      23.5409      0.00000
    147      23.8370      0.00000
    148      24.0646      0.00000
    149      24.2105      0.00000
    150      24.3635      0.00000
    151      24.6439      0.00000
    152      24.8811      0.00000
    153      25.0315      0.00000
    154      25.2258      0.00000
    155      25.2937      0.00000
    156      25.5268      0.00000
    157      25.7034      0.00000
    158      25.8944      0.00000
    159      26.1688      0.00000
    160      26.3049      0.00000
    161      26.6135      0.00000
    162      26.8133      0.00000
    163      26.9733      0.00000
    164      27.1688      0.00000
    165      27.4727      0.00000
    166      27.6689      0.00000
    167      27.9759      0.00000
    168      28.1528      0.00000
    169      28.2444      0.00000
    170      28.3853      0.00000
    171      28.5027      0.00000
    172      28.7138      0.00000
    173      28.8262      0.00000
    174      28.9306      0.00000
    175      29.3430      0.00000
    176      29.4616      0.00000
    177      29.5631      0.00000
    178      29.8931      0.00000
    179      30.1892      0.00000
    180      30.3882      0.00000
    181      30.5154      0.00000
    182      30.7749      0.00000
    183      30.9941      0.00000
    184      31.2110      0.00000
    185      31.3326      0.00000
    186      31.4260      0.00000
    187      31.4624      0.00000
    188      31.6105      0.00000
    189      31.8875      0.00000
    190      32.1334      0.00000
    191      32.3784      0.00000
    192      32.4793      0.00000
    193      32.6839      0.00000
    194      32.9350      0.00000
    195      33.0941      0.00000
    196      33.2053      0.00000
    197      33.3113      0.00000
    198      33.5138      0.00000
    199      33.5413      0.00000
    200      33.6687      0.00000
    201      33.8347      0.00000
    202      33.8853      0.00000
    203      34.1329      0.00000
    204      34.2159      0.00000
    205      34.3620      0.00000
    206      34.4059      0.00000
    207      34.4914      0.00000
    208      34.5662      0.00000
    209      34.7104      0.00000
    210      34.7644      0.00000
    211      34.9018      0.00000
    212      35.0083      0.00000
    213      35.2376      0.00000
    214      35.3342      0.00000
    215      35.7210      0.00000
    216      35.8852      0.00000
    217      35.9287      0.00000
    218      35.9620      0.00000
    219      36.2754      0.00000
    220      36.4458      0.00000
    221      36.6426      0.00000
    222      36.7301      0.00000
    223      36.9422      0.00000
    224      37.0947      0.00000
    225      37.1765      0.00000
    226      37.3496      0.00000
    227      37.5873      0.00000
    228      37.7341      0.00000
    229      37.7844      0.00000
    230      37.9920      0.00000
    231      38.0613      0.00000
    232      38.2870      0.00000
    233      38.5082      0.00000
    234      38.6675      0.00000
    235      38.7357      0.00000
    236      38.7817      0.00000
    237      38.9104      0.00000
    238      38.9504      0.00000
    239      39.1157      0.00000
    240      39.3768      0.00000
    241      39.5300      0.00000
    242      39.5549      0.00000
    243      39.6203      0.00000
    244      39.7268      0.00000
    245      39.9086      0.00000
    246      40.1287      0.00000
    247      40.2096      0.00000
    248      40.4492      0.00000
    249      40.5387      0.00000
    250      40.5496      0.00000
    251      40.7193      0.00000
    252      40.8596      0.00000
    253      41.0010      0.00000
    254      41.0882      0.00000
    255      41.2515      0.00000
    256      41.3588      0.00000
    257      41.4410      0.00000
    258      41.5001      0.00000
    259      41.5145      0.00000
    260      41.5906      0.00000
    261      41.6043      0.00000
    262      41.7485      0.00000
    263      41.8216      0.00000
    264      41.8297      0.00000
    265      41.8684      0.00000
    266      41.8848      0.00000
    267      41.8947      0.00000
    268      41.9242      0.00000
    269      41.9371      0.00000
    270      41.9631      0.00000
    271      41.9699      0.00000
    272      42.0090      0.00000
    273      42.0241      0.00000
    274      42.0572      0.00000
    275      42.1134      0.00000
    276      42.1146      0.00000
    277      42.1416      0.00000
    278      42.1537      0.00000
    279      42.1886      0.00000
    280      42.2127      0.00000
    281      42.2340      0.00000
    282      42.2589      0.00000
    283      42.2879      0.00000
    284      42.3114      0.00000
    285      42.3900      0.00000
    286      42.3982      0.00000
    287      42.4782      0.00000
    288      42.5207      0.00000
    289      42.5711      0.00000
    290      42.6109      0.00000
    291      42.7615      0.00000
    292      42.8245      0.00000
    293      43.1885      0.00000
    294      43.3151      0.00000
    295      43.4740      0.00000
    296      43.5635      0.00000
    297      43.6814      0.00000
    298      43.8670      0.00000
    299      43.9467      0.00000
    300      44.1378      0.00000
    301      44.3214      0.00000
    302      44.5001      0.00000
    303      44.7539      0.00000
    304      44.9571      0.00000
    305      45.0654      0.00000
    306      45.2990      0.00000
    307      45.3656      0.00000
    308      45.5131      0.00000
    309      45.6535      0.00000
    310      45.8959      0.00000
    311      45.9800      0.00000
    312      46.1369      0.00000
    313      46.3376      0.00000
    314      46.4979      0.00000
    315      46.6677      0.00000
    316      46.7731      0.00000
    317      46.8352      0.00000
    318      46.9930      0.00000
    319      47.1023      0.00000
    320      47.1497      0.00000
    321      47.2524      0.00000
    322      47.3427      0.00000
    323      47.4647      0.00000
    324      47.5154      0.00000
    325      47.5367      0.00000
    326      47.5746      0.00000
    327      47.5924      0.00000
    328      47.6890      0.00000
    329      47.7368      0.00000
    330      47.8020      0.00000
    331      47.8553      0.00000
    332      47.9309      0.00000
    333      47.9554      0.00000
    334      48.0919      0.00000
    335      48.1854      0.00000
    336      48.2680      0.00000
    337      48.4134      0.00000
    338      48.4618      0.00000
    339      48.5924      0.00000
    340      48.7942      0.00000
    341      48.9520      0.00000
    342      49.1309      0.00000
    343      49.2684      0.00000
    344      49.4153      0.00000
    345      49.6178      0.00000
    346      49.8874      0.00000
    347      50.0131      0.00000
    348      50.0966      0.00000
    349      50.1512      0.00000
    350      50.2538      0.00000
    351      50.4181      0.00000
    352      50.6459      0.00000
    353      50.6570      0.00000
    354      50.8643      0.00000
    355      50.9828      0.00000
    356      51.2839      0.00000
    357      51.4188      0.00000
    358      51.6644      0.00000
    359      51.8294      0.00000
    360      51.9038      0.00000
    361      52.0039      0.00000
    362      52.1082      0.00000
    363      52.2661      0.00000
    364      52.4527      0.00000
    365      52.5013      0.00000
    366      52.8097      0.00000
    367      52.8702      0.00000
    368      53.0866      0.00000
    369      53.2374      0.00000
    370      53.2686      0.00000
    371      53.5218      0.00000
    372      53.6091      0.00000
    373      53.7391      0.00000
    374      53.8689      0.00000
    375      54.0221      0.00000
    376      54.0872      0.00000
    377      54.2775      0.00000
    378      54.3673      0.00000
    379      54.5883      0.00000
    380      54.7170      0.00000
    381      54.7725      0.00000
    382      54.8169      0.00000
    383      54.9709      0.00000
    384      55.1536      0.00000
    385      55.3337      0.00000
    386      55.4435      0.00000
    387      55.6009      0.00000
    388      55.6802      0.00000
    389      55.7912      0.00000
    390      55.8494      0.00000
    391      56.0277      0.00000
    392      56.2140      0.00000
    393      56.4297      0.00000
    394      56.4597      0.00000
    395      56.6446      0.00000
    396      56.8344      0.00000
    397      56.8902      0.00000
    398      56.9652      0.00000
    399      57.1878      0.00000
    400      57.3514      0.00000
    401      57.5212      0.00000
    402      57.6700      0.00000
    403      57.7474      0.00000
    404      57.9647      0.00000
    405      58.0893      0.00000
    406      58.2477      0.00000
    407      58.3312      0.00000
    408      58.4674      0.00000
    409      58.5410      0.00000
    410      58.7179      0.00000
    411      58.7980      0.00000
    412      58.8766      0.00000
    413      59.1593      0.00000
    414      59.2327      0.00000
    415      59.3411      0.00000
    416      59.5022      0.00000
    417      59.6033      0.00000
    418      59.6544      0.00000
    419      59.8441      0.00000
    420      59.9083      0.00000
    421      60.1068      0.00000
    422      60.3782      0.00000
    423      60.4153      0.00000
    424      60.4880      0.00000
    425      60.5349      0.00000
    426      60.8428      0.00000
    427      61.0404      0.00000
    428      61.1859      0.00000
    429      61.2661      0.00000
    430      61.3332      0.00000
    431      61.5763      0.00000
    432      61.6956      0.00000
    433      61.7744      0.00000
    434      61.8767      0.00000
    435      61.9343      0.00000
    436      62.1714      0.00000
    437      62.2666      0.00000
    438      62.3755      0.00000
    439      62.4523      0.00000
    440      62.5636      0.00000
    441      62.7416      0.00000
    442      62.9008      0.00000
    443      62.9963      0.00000
    444      63.1395      0.00000
    445      63.2733      0.00000
    446      63.4833      0.00000
    447      63.5650      0.00000
    448      63.6787      0.00000
    449      63.8453      0.00000
    450      64.0316      0.00000
    451      64.1230      0.00000
    452      64.1686      0.00000
    453      64.3313      0.00000
    454      64.4106      0.00000
    455      64.5844      0.00000
    456      64.7156      0.00000
    457      64.7401      0.00000
    458      64.9480      0.00000
    459      65.0839      0.00000
    460      65.1459      0.00000
    461      65.2420      0.00000
    462      65.4142      0.00000
    463      65.5699      0.00000
    464      65.7422      0.00000
    465      65.9311      0.00000
    466      65.9766      0.00000
    467      66.0246      0.00000
    468      66.1741      0.00000
    469      66.3873      0.00000
    470      66.5665      0.00000
    471      66.6839      0.00000
    472      66.7534      0.00000
    473      67.0921      0.00000
    474      67.2693      0.00000
    475      67.3082      0.00000
    476      67.5380      0.00000
    477      67.9368      0.00000
    478      68.1154      0.00000
    479      68.3838      0.00000
    480      68.5075      0.00000
    481      68.7566      0.00000
    482      68.7933      0.00000
    483      69.0651      0.00000
    484      69.2170      0.00000
    485      69.2640      0.00000
    486      69.6161      0.00000
    487      69.7264      0.00000
    488      69.9958      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   0.007  -0.007  -0.025   0.000  -7.400   0.007  -0.007
  0.007  -7.177  -0.004   0.001   0.009   0.007  -7.403  -0.004
 -0.007  -0.004  -7.173  -0.001  -0.010  -0.007  -0.004  -7.399
 -0.025   0.001  -0.001  -7.166  -0.006  -0.025   0.001  -0.001
  0.000   0.009  -0.010  -0.006  -7.186   0.000   0.009  -0.010
 -7.400   0.007  -0.007  -0.025   0.000  -7.615   0.007  -0.007
  0.007  -7.403  -0.004   0.001   0.009   0.007  -7.618  -0.004
 -0.007  -0.004  -7.399  -0.001  -0.010  -0.007  -0.004  -7.615
 -0.025   0.001  -0.001  -7.393  -0.006  -0.025   0.001  -0.001
  0.000   0.009  -0.010  -0.006  -7.412   0.000   0.009  -0.010
 -0.004   0.012  -0.001   0.002  -0.007  -0.003   0.012  -0.001
 -0.008   0.024  -0.001   0.004  -0.014  -0.008   0.024  -0.002
 -0.013  -0.005   0.003   0.004   0.000  -0.013  -0.006   0.003
  0.004  -0.003  -0.005  -0.019   0.003   0.004  -0.003  -0.005
 -0.008   0.004   0.013   0.000  -0.029  -0.008   0.004   0.013
 -0.017  -0.010   0.005   0.005   0.002  -0.017  -0.010   0.005
  0.005  -0.006  -0.010  -0.025   0.003   0.005  -0.006  -0.010
 -0.012   0.005   0.017  -0.003  -0.036  -0.012   0.005   0.017
 total augmentation occupancy for first ion, spin component:           1
  2.410  -0.271  -0.023   0.254  -0.107  -3.585   0.278  -0.016  -0.275   0.137   0.057  -0.008   0.031  -0.018   0.015  -0.002
 -0.271   2.283   0.004   0.166   0.068   0.277  -3.371   0.001  -0.075  -0.154   0.000  -0.010  -0.026   0.025   0.015   0.003
 -0.023   0.004   2.453  -0.180   0.007  -0.011  -0.003  -3.490   0.290  -0.015  -0.108   0.008   0.022   0.088  -0.001  -0.001
  0.254   0.166  -0.180   2.382   0.093  -0.262  -0.078   0.284  -3.520  -0.135   0.063  -0.002   0.013   0.076  -0.005  -0.004
 -0.107   0.068   0.007   0.093   2.524   0.138  -0.164  -0.016  -0.156  -3.693   0.070  -0.002  -0.054  -0.012  -0.030   0.011
 -3.585   0.277  -0.011  -0.262   0.138   5.734  -0.174  -0.089   0.095  -0.139  -0.046   0.015  -0.021   0.008  -0.030  -0.002
  0.278  -3.371  -0.003  -0.078  -0.164  -0.174   5.397   0.055  -0.043   0.123  -0.062   0.026  -0.005  -0.043   0.001  -0.002
 -0.016   0.001  -3.490   0.284  -0.016  -0.089   0.055   5.454  -0.414  -0.041  -0.026  -0.012  -0.031  -0.097  -0.009   0.004
 -0.275  -0.075   0.290  -3.520  -0.156   0.095  -0.043  -0.414   5.554   0.053  -0.145   0.002   0.001  -0.069  -0.011   0.006
  0.137  -0.154  -0.015  -0.135  -3.693  -0.139   0.123  -0.041   0.053   5.777   0.017  -0.004   0.069  -0.002   0.008  -0.014
  0.057   0.000  -0.108   0.063   0.070  -0.046  -0.062  -0.026  -0.145   0.017   2.257  -0.093  -0.037  -0.114   0.032   0.002
 -0.008  -0.010   0.008  -0.002  -0.002   0.015   0.026  -0.012   0.002  -0.004  -0.093   0.006   0.000   0.000  -0.001  -0.000
  0.031  -0.026   0.022   0.013  -0.054  -0.021  -0.005  -0.031   0.001   0.069  -0.037   0.000   0.298  -0.039  -0.047  -0.033
 -0.018   0.025   0.088   0.076  -0.012   0.008  -0.043  -0.097  -0.069  -0.002  -0.114   0.000  -0.039   0.299   0.024   0.004
  0.015   0.015  -0.001  -0.005  -0.030  -0.030   0.001  -0.009  -0.011   0.008   0.032  -0.001  -0.047   0.024   0.304   0.005
 -0.002   0.003  -0.001  -0.004   0.011  -0.002  -0.002   0.004   0.006  -0.014   0.002  -0.000  -0.033   0.004   0.005   0.004
 -0.001  -0.004  -0.008  -0.004   0.001   0.005   0.006   0.008  -0.002   0.003   0.010   0.000   0.004  -0.034  -0.003  -0.000
  0.004  -0.004  -0.004  -0.000   0.015  -0.006   0.005   0.011   0.005  -0.023  -0.010   0.000   0.005  -0.002  -0.032  -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
 -----------------------------------------------------------------------------------------------
   -.294E+02 -.848E+02 -.326E+02   0.306E+02 0.847E+02 0.326E+02   -.151E+01 0.680E+00 0.290E+01   0.127E-01 0.109E+00 -.274E-01
   0.619E+02 -.378E+02 -.145E+02   -.627E+02 0.369E+02 0.150E+02   0.365E+00 0.212E+00 -.297E+00   -.156E+00 -.410E-01 -.256E-01
   -.137E+02 0.278E+02 -.621E+02   0.135E+02 -.279E+02 0.612E+02   0.696E-01 0.103E+01 0.117E+01   0.851E-01 -.996E-01 -.763E-01
   0.515E+02 0.535E+02 0.360E+02   -.532E+02 -.535E+02 -.332E+02   0.930E+00 0.130E+01 -.332E+01   -.824E-01 -.878E-01 0.433E-01
   0.788E+02 -.454E+02 0.112E+02   -.766E+02 0.450E+02 -.138E+02   -.308E+01 -.592E+00 0.617E+00   -.242E+00 -.238E+00 0.356E-01
   0.419E+02 -.788E+01 -.860E+02   -.464E+02 0.917E+01 0.876E+02   0.312E+01 -.321E+00 -.197E+01   -.828E-01 -.223E+00 -.283E-01
   0.330E+02 -.327E+01 0.654E+02   -.363E+02 0.337E+01 -.645E+02   0.242E+01 0.483E+00 0.700E+00   -.318E+00 -.271E+00 0.369E-01
   -.126E+03 0.149E+03 0.574E+02   0.127E+03 -.152E+03 -.612E+02   -.334E+00 0.265E+01 0.131E+01   0.435E+00 -.609E-01 0.631E-01
   0.642E+01 -.397E+02 -.407E+02   -.663E+01 0.400E+02 0.421E+02   0.384E-02 -.286E+00 -.112E+01   0.648E-01 0.980E-01 -.223E-01
   -.526E+02 0.721E+02 -.363E+02   0.527E+02 -.716E+02 0.366E+02   0.230E+00 -.877E+00 0.178E+01   0.147E+00 -.238E-01 -.267E-01
   0.905E+00 -.259E+02 0.477E+02   -.775E+00 0.251E+02 -.475E+02   0.799E-01 0.141E+01 0.688E+00   0.864E-01 0.150E+00 0.240E-01
   0.438E+02 0.485E+02 -.227E+01   -.429E+02 -.498E+02 0.149E+01   -.117E+01 -.195E+01 0.589E+00   -.180E+00 0.251E-01 0.279E-01
   -.663E+02 -.637E+02 0.802E+01   0.661E+02 0.647E+02 -.831E+01   -.390E+00 -.614E+00 -.121E+01   0.130E+00 0.469E-01 0.308E-01
   0.965E+01 -.179E+02 0.734E+02   -.100E+02 0.182E+02 -.740E+02   0.229E+01 0.499E+00 -.111E+01   -.139E+00 0.160E+00 0.148E-01
   0.403E+02 -.528E+01 -.417E+02   -.408E+02 0.603E+01 0.422E+02   0.601E+00 0.110E+01 -.514E+00   -.197E+00 0.163E+00 -.201E-01
   -.850E+02 -.215E+02 0.156E+02   0.867E+02 0.220E+02 -.164E+02   0.944E+00 -.177E+01 0.106E+01   0.220E+00 -.805E-01 -.560E-02
 -----------------------------------------------------------------------------------------------
   -.435E+01 -.258E+01 -.132E+01   -.284E-13 -.924E-13 -.391E-13   0.457E+01 0.295E+01 0.128E+01   -.215E+00 -.374E+00 0.441E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.79845      4.04920      6.05292        -0.226761      0.670246      2.917349
      3.58829      3.23768      0.09451        -0.570077     -0.735953      0.111819
      2.33576      1.02959      4.82819        -0.112966      0.790270      0.273988
      3.12254      0.72259      2.32710        -0.855064      1.225052     -0.466850
      3.22780      3.16143      3.49722        -1.178688     -1.209464     -1.948679
      5.66346      1.68079      4.97864        -1.400225      0.748219     -0.347447
      5.44525      1.84137      1.67885        -1.219204      0.318476      1.624367
      0.37362      0.25288      3.33519         1.207494     -1.051923     -2.390596
      1.81985      4.45133      5.19799        -0.144473      0.106809      0.291060
      0.37104      6.46212      6.44511         0.468607     -0.391098      2.040921
      1.85460      4.77687      1.84449         0.296296      0.678013      0.966618
      3.74514      0.12431      0.13839        -0.405682     -3.253946     -0.170789
      0.00544      3.58602      3.45553        -0.416240      0.472346     -1.474175
      4.89975      4.96612      2.10865         1.757569      0.883216     -1.636027
      4.36487      5.49650      4.37696        -0.104914      2.016477     -0.017586
      1.16900      2.46657      0.79629         2.911366     -1.275284      0.226496
 -----------------------------------------------------------------------------------
    total drift:                                0.007038     -0.008543      0.000471


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.53107664 eV

  energy  without entropy=     -175.54986152  energy(sigma->0) =     -175.53733827
 
 d Force =-0.5208476E-02[-0.187E-01, 0.833E-02]  d Energy =-0.5079360E-02-0.129E-03
 d Force =-0.3514096E+01[-0.367E+01,-0.336E+01]  d Ewald  =-0.3514150E+01 0.543E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0010

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.531077  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.816600 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= 0.996 BETA= 0.000
     LOOP+:  cpu time    3.99: real time    4.01


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: 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) : 0.1010340E-01  (-0.5830034E-04)
 number of electron     112.0000082 magnetization 
 augmentation part       25.2762835 magnetization 

 Broyden mixing:
  rms(total) = 0.15981E-01    rms(broyden)= 0.15928E-01
  rms(prec ) = 0.21964E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6502.47363154
  -Hartree energ DENC   =      -977.99435221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91156553
  PAW double counting   =     15447.31051341   -14594.43272274
  entropy T*S    EENTRO =         0.02118766
  eigenvalues    EBANDS =      -257.37157096
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.52101146 eV

  energy without entropy =     -175.54219911  energy(sigma->0) =     -175.52807401


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




----------------------------------------- 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    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5647598E-03  (-0.5542882E-03)
 number of electron     112.0000082 magnetization 
 augmentation part       25.2746217 magnetization 

 Broyden mixing:
  rms(total) = 0.13320E-01    rms(broyden)= 0.13312E-01
  rms(prec ) = 0.25213E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6787
  0.6787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6502.47363154
  -Hartree energ DENC   =      -977.87445703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.92011184
  PAW double counting   =     15447.41971306   -14594.54904317
  entropy T*S    EENTRO =         0.02136165
  eigenvalues    EBANDS =      -257.47653781
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.52157622 eV

  energy without entropy =     -175.54293786  energy(sigma->0) =     -175.52869677


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




----------------------------------------- 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
    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  :   959
 total energy-change (2. order) : 0.1802443E-03  (-0.1655242E-04)
 number of electron     112.0000082 magnetization 
 augmentation part       25.2761832 magnetization 

 Broyden mixing:
  rms(total) = 0.60020E-02    rms(broyden)= 0.59941E-02
  rms(prec ) = 0.80958E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  1.2268  0.3522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6502.47363154
  -Hartree energ DENC   =      -977.94788270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91711232
  PAW double counting   =     15448.34951013   -14595.47633456
  entropy T*S    EENTRO =         0.02126655
  eigenvalues    EBANDS =      -257.40834199
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.52139597 eV

  energy without entropy =     -175.54266252  energy(sigma->0) =     -175.52848482


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




----------------------------------------- Iteration    3(   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  :   680
 total energy-change (2. order) : 0.1142747E-05  (-0.4268073E-06)
 number of electron     112.0000082 magnetization 
 augmentation part       25.2761832 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6502.47363154
  -Hartree energ DENC   =      -977.96427380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91764618
  PAW double counting   =     15447.19200653   -14594.31907445
  entropy T*S    EENTRO =         0.02124811
  eigenvalues    EBANDS =      -257.39115397
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.52139483 eV

  energy without entropy =     -175.54264294  energy(sigma->0) =     -175.52847753


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




 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 -36.3635       2 -36.7549       3 -36.4137       4 -36.3008       5 -34.0247
       6 -33.8069       7 -33.6989       8 -33.9093       9 -34.5568      10 -34.7253
      11 -34.9412      12 -34.8125      13 -38.7279      14 -38.9597      15 -38.5409
      16 -38.5117
 
 
 
 E-fermi :   6.6847     XC(G=0): -12.6463     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0448      2.00000
      2     -24.5836      2.00000
      3     -24.5152      2.00000
      4     -24.4122      2.00000
      5     -24.3624      2.00000
      6     -24.3166      2.00000
      7     -24.2364      2.00000
      8     -24.1970      2.00000
      9     -24.1474      2.00000
     10     -24.0395      2.00000
     11     -23.7339      2.00000
     12     -23.5083      2.00000
     13      -1.4009      2.00000
     14       1.1004      2.00000
     15       1.4859      2.00000
     16       1.4983      2.00000
     17       1.7242      2.00000
     18       1.9194      2.00000
     19       2.0064      2.00000
     20       2.1402      2.00000
     21       2.2725      2.00000
     22       2.3320      2.00000
     23       2.3681      2.00000
     24       2.6340      2.00000
     25       2.7322      2.00000
     26       2.8454      2.00000
     27       2.9644      2.00000
     28       3.0219      2.00000
     29       3.1467      2.00000
     30       3.2252      2.00000
     31       3.4016      2.00000
     32       3.5370      2.00000
     33       3.6659      2.00000
     34       3.6864      2.00000
     35       3.8132      2.00000
     36       3.8204      2.00000
     37       4.0051      2.00000
     38       4.1225      2.00000
     39       4.2237      2.00000
     40       4.3655      2.00000
     41       4.3965      2.00000
     42       4.5355      2.00000
     43       4.7247      2.00000
     44       4.8127      2.00000
     45       4.9455      2.00000
     46       4.9841      2.00000
     47       5.1988      2.00000
     48       5.2595      2.00000
     49       5.2849      2.00000
     50       5.4109      2.00000
     51       5.6137      2.00000
     52       5.7290      2.00000
     53       5.8809      2.00000
     54       6.1367      2.00000
     55       6.4046      2.00496
     56       6.4301      2.01102
     57       6.7759      0.04410
     58       6.8118     -0.05965
     59       7.0282     -0.00043
     60       7.2927     -0.00000
     61       7.3578     -0.00000
     62       7.4158     -0.00000
     63       7.5855     -0.00000
     64       7.8423     -0.00000
     65       7.9583     -0.00000
     66       8.0616     -0.00000
     67       8.1721     -0.00000
     68       8.2229     -0.00000
     69       8.5247     -0.00000
     70       8.6029     -0.00000
     71       8.6812     -0.00000
     72       8.7524     -0.00000
     73       8.8900     -0.00000
     74       8.9728     -0.00000
     75       9.1943     -0.00000
     76       9.2392     -0.00000
     77       9.3794     -0.00000
     78       9.4107     -0.00000
     79       9.5936     -0.00000
     80       9.6818     -0.00000
     81       9.7887     -0.00000
     82       9.8249     -0.00000
     83       9.9504     -0.00000
     84      10.0485      0.00000
     85      10.2901      0.00000
     86      10.3628      0.00000
     87      10.3861      0.00000
     88      10.5170      0.00000
     89      10.6354      0.00000
     90      10.6643      0.00000
     91      10.8266      0.00000
     92      10.8707      0.00000
     93      10.9933      0.00000
     94      11.0128      0.00000
     95      11.2281      0.00000
     96      11.3544      0.00000
     97      11.4422      0.00000
     98      11.7288      0.00000
     99      12.0089      0.00000
    100      12.1650      0.00000
    101      12.3041      0.00000
    102      12.4891      0.00000
    103      12.5934      0.00000
    104      12.8178      0.00000
    105      13.4376      0.00000
    106      14.6528      0.00000
    107      15.0508      0.00000
    108      15.6981      0.00000
    109      15.7665      0.00000
    110      16.4244      0.00000
    111      16.7895      0.00000
    112      16.9657      0.00000
    113      17.4240      0.00000
    114      17.5455      0.00000
    115      17.7996      0.00000
    116      18.0429      0.00000
    117      18.2295      0.00000
    118      18.5408      0.00000
    119      18.7572      0.00000
    120      18.9715      0.00000
    121      19.0906      0.00000
    122      19.2623      0.00000
    123      19.6732      0.00000
    124      19.8108      0.00000
    125      20.0118      0.00000
    126      20.1797      0.00000
    127      20.2889      0.00000
    128      20.3168      0.00000
    129      20.4674      0.00000
    130      20.5021      0.00000
    131      20.6679      0.00000
    132      20.9290      0.00000
    133      21.3108      0.00000
    134      21.5833      0.00000
    135      21.8992      0.00000
    136      21.9198      0.00000
    137      22.0455      0.00000
    138      22.1301      0.00000
    139      22.4094      0.00000
    140      22.5709      0.00000
    141      22.7348      0.00000
    142      22.8312      0.00000
    143      23.0283      0.00000
    144      23.1653      0.00000
    145      23.2654      0.00000
    146      23.5561      0.00000
    147      23.8354      0.00000
    148      24.0563      0.00000
    149      24.2068      0.00000
    150      24.3565      0.00000
    151      24.6104      0.00000
    152      24.8721      0.00000
    153      25.0311      0.00000
    154      25.1964      0.00000
    155      25.3155      0.00000
    156      25.5152      0.00000
    157      25.7048      0.00000
    158      25.9007      0.00000
    159      26.1732      0.00000
    160      26.2949      0.00000
    161      26.6121      0.00000
    162      26.8268      0.00000
    163      26.9843      0.00000
    164      27.1919      0.00000
    165      27.4671      0.00000
    166      27.6665      0.00000
    167      27.9423      0.00000
    168      28.1747      0.00000
    169      28.2407      0.00000
    170      28.3963      0.00000
    171      28.5009      0.00000
    172      28.7094      0.00000
    173      28.8011      0.00000
    174      28.9022      0.00000
    175      29.3440      0.00000
    176      29.4314      0.00000
    177      29.5759      0.00000
    178      29.9197      0.00000
    179      30.2046      0.00000
    180      30.4009      0.00000
    181      30.5469      0.00000
    182      30.7803      0.00000
    183      30.9727      0.00000
    184      31.2119      0.00000
    185      31.3338      0.00000
    186      31.4127      0.00000
    187      31.4904      0.00000
    188      31.6353      0.00000
    189      31.9164      0.00000
    190      32.1364      0.00000
    191      32.3785      0.00000
    192      32.4832      0.00000
    193      32.6925      0.00000
    194      32.9258      0.00000
    195      33.0914      0.00000
    196      33.1932      0.00000
    197      33.3049      0.00000
    198      33.5098      0.00000
    199      33.5481      0.00000
    200      33.6764      0.00000
    201      33.8196      0.00000
    202      33.8812      0.00000
    203      34.1178      0.00000
    204      34.2053      0.00000
    205      34.3454      0.00000
    206      34.4070      0.00000
    207      34.4895      0.00000
    208      34.5681      0.00000
    209      34.6963      0.00000
    210      34.7611      0.00000
    211      34.8923      0.00000
    212      35.0369      0.00000
    213      35.2432      0.00000
    214      35.3146      0.00000
    215      35.7222      0.00000
    216      35.8710      0.00000
    217      35.9181      0.00000
    218      35.9767      0.00000
    219      36.2540      0.00000
    220      36.4444      0.00000
    221      36.6287      0.00000
    222      36.7254      0.00000
    223      36.9491      0.00000
    224      37.1103      0.00000
    225      37.1411      0.00000
    226      37.3533      0.00000
    227      37.5894      0.00000
    228      37.7380      0.00000
    229      37.7675      0.00000
    230      37.9764      0.00000
    231      38.0710      0.00000
    232      38.2790      0.00000
    233      38.5251      0.00000
    234      38.6575      0.00000
    235      38.7505      0.00000
    236      38.7671      0.00000
    237      38.9151      0.00000
    238      38.9563      0.00000
    239      39.1180      0.00000
    240      39.3688      0.00000
    241      39.5271      0.00000
    242      39.5311      0.00000
    243      39.6366      0.00000
    244      39.7553      0.00000
    245      39.8900      0.00000
    246      40.1350      0.00000
    247      40.2155      0.00000
    248      40.4572      0.00000
    249      40.5150      0.00000
    250      40.5535      0.00000
    251      40.7172      0.00000
    252      40.8578      0.00000
    253      41.0091      0.00000
    254      41.0858      0.00000
    255      41.2235      0.00000
    256      41.3709      0.00000
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    259      41.5191      0.00000
    260      41.6046      0.00000
    261      41.6202      0.00000
    262      41.7426      0.00000
    263      41.8128      0.00000
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    265      41.8669      0.00000
    266      41.8833      0.00000
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    268      41.9226      0.00000
    269      41.9349      0.00000
    270      41.9620      0.00000
    271      41.9671      0.00000
    272      42.0024      0.00000
    273      42.0141      0.00000
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    276      42.1122      0.00000
    277      42.1331      0.00000
    278      42.1570      0.00000
    279      42.1900      0.00000
    280      42.2148      0.00000
    281      42.2225      0.00000
    282      42.2693      0.00000
    283      42.2818      0.00000
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    287      42.4708      0.00000
    288      42.5163      0.00000
    289      42.5587      0.00000
    290      42.6121      0.00000
    291      42.7687      0.00000
    292      42.8500      0.00000
    293      43.1699      0.00000
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    300      44.1425      0.00000
    301      44.3360      0.00000
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    307      45.3452      0.00000
    308      45.5052      0.00000
    309      45.6328      0.00000
    310      45.9076      0.00000
    311      46.0011      0.00000
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    458      64.9692      0.00000
    459      65.0684      0.00000
    460      65.1370      0.00000
    461      65.2303      0.00000
    462      65.4031      0.00000
    463      65.5454      0.00000
    464      65.7413      0.00000
    465      65.9178      0.00000
    466      65.9652      0.00000
    467      66.0234      0.00000
    468      66.1772      0.00000
    469      66.3742      0.00000
    470      66.5499      0.00000
    471      66.6592      0.00000
    472      66.7497      0.00000
    473      67.0856      0.00000
    474      67.2773      0.00000
    475      67.3037      0.00000
    476      67.5205      0.00000
    477      67.9147      0.00000
    478      68.1076      0.00000
    479      68.3699      0.00000
    480      68.4751      0.00000
    481      68.7685      0.00000
    482      68.7940      0.00000
    483      69.0856      0.00000
    484      69.2248      0.00000
    485      69.2663      0.00000
    486      69.6154      0.00000
    487      69.7487      0.00000
    488      70.0079      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   0.008  -0.007  -0.026   0.000  -7.401   0.008  -0.007
  0.008  -7.178  -0.005   0.001   0.010   0.008  -7.404  -0.004
 -0.007  -0.005  -7.175  -0.001  -0.010  -0.007  -0.004  -7.400
 -0.026   0.001  -0.001  -7.168  -0.005  -0.026   0.001  -0.001
  0.000   0.010  -0.010  -0.005  -7.187   0.000   0.010  -0.010
 -7.401   0.008  -0.007  -0.026   0.000  -7.617   0.008  -0.007
  0.008  -7.404  -0.004   0.001   0.010   0.008  -7.619  -0.004
 -0.007  -0.004  -7.400  -0.001  -0.010  -0.007  -0.004  -7.616
 -0.026   0.001  -0.001  -7.394  -0.005  -0.026   0.001  -0.001
  0.000   0.010  -0.010  -0.005  -7.413   0.000   0.009  -0.010
 -0.003   0.013  -0.001   0.001  -0.007  -0.003   0.013  -0.001
 -0.008   0.025  -0.002   0.004  -0.014  -0.007   0.026  -0.002
 -0.014  -0.003   0.003   0.004   0.001  -0.014  -0.003   0.003
  0.004  -0.004  -0.002  -0.020   0.003   0.004  -0.004  -0.002
 -0.009   0.004   0.014   0.002  -0.030  -0.009   0.004   0.014
 -0.018  -0.007   0.005   0.004   0.002  -0.018  -0.007   0.005
  0.004  -0.006  -0.006  -0.026   0.003   0.005  -0.006  -0.006
 -0.012   0.004   0.017  -0.000  -0.037  -0.013   0.005   0.017
 total augmentation occupancy for first ion, spin component:           1
  2.380  -0.272  -0.040   0.247  -0.108  -3.543   0.283   0.003  -0.269   0.136   0.047  -0.008   0.030  -0.018   0.020  -0.001
 -0.272   2.255   0.004   0.166   0.068   0.282  -3.338   0.000  -0.080  -0.153   0.005  -0.011  -0.029   0.027   0.014   0.003
 -0.040   0.004   2.428  -0.183   0.008   0.010  -0.004  -3.458   0.296  -0.016  -0.110   0.009   0.019   0.086   0.001  -0.001
  0.247   0.166  -0.183   2.360   0.077  -0.254  -0.082   0.289  -3.491  -0.113   0.073  -0.002   0.011   0.076  -0.009  -0.004
 -0.108   0.068   0.008   0.077   2.489   0.137  -0.163  -0.017  -0.133  -3.649   0.071  -0.003  -0.055  -0.012  -0.032   0.011
 -3.543   0.282   0.010  -0.254   0.137   5.682  -0.184  -0.112   0.090  -0.137  -0.034   0.015  -0.018   0.009  -0.035  -0.003
  0.283  -3.338  -0.004  -0.082  -0.163  -0.184   5.360   0.055  -0.034   0.123  -0.065   0.028  -0.000  -0.046   0.001  -0.001
  0.003   0.000  -3.458   0.289  -0.017  -0.112   0.055   5.413  -0.422  -0.042  -0.021  -0.012  -0.029  -0.096  -0.011   0.004
 -0.269  -0.080   0.296  -3.491  -0.133   0.090  -0.034  -0.422   5.516   0.027  -0.159   0.002   0.003  -0.068  -0.006   0.005
  0.136  -0.153  -0.016  -0.113  -3.649  -0.137   0.123  -0.042   0.027   5.723   0.015  -0.004   0.071  -0.003   0.011  -0.014
  0.047   0.005  -0.110   0.073   0.071  -0.034  -0.065  -0.021  -0.159   0.015   2.252  -0.093  -0.039  -0.112   0.034   0.002
 -0.008  -0.011   0.009  -0.002  -0.003   0.015   0.028  -0.012   0.002  -0.004  -0.093   0.006   0.000  -0.000  -0.001  -0.000
  0.030  -0.029   0.019   0.011  -0.055  -0.018  -0.000  -0.029   0.003   0.071  -0.039   0.000   0.297  -0.040  -0.045  -0.033
 -0.018   0.027   0.086   0.076  -0.012   0.009  -0.046  -0.096  -0.068  -0.003  -0.112  -0.000  -0.040   0.299   0.023   0.004
  0.020   0.014   0.001  -0.009  -0.032  -0.035   0.001  -0.011  -0.006   0.011   0.034  -0.001  -0.045   0.023   0.302   0.005
 -0.001   0.003  -0.001  -0.004   0.011  -0.003  -0.001   0.004   0.005  -0.014   0.002  -0.000  -0.033   0.004   0.005   0.004
 -0.001  -0.004  -0.009  -0.003   0.001   0.005   0.006   0.010  -0.003   0.003   0.010   0.000   0.004  -0.034  -0.003  -0.000
  0.003  -0.003  -0.005  -0.001   0.015  -0.006   0.005   0.011   0.005  -0.024  -0.010   0.000   0.005  -0.002  -0.032  -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
 -----------------------------------------------------------------------------------------------
   -.290E+02 -.863E+02 -.308E+02   0.303E+02 0.864E+02 0.307E+02   -.156E+01 0.706E+00 0.289E+01   0.560E-02 -.173E-01 0.373E-02
   0.625E+02 -.400E+02 -.120E+02   -.636E+02 0.391E+02 0.124E+02   0.365E+00 0.282E+00 -.375E+00   0.791E-02 -.295E-01 0.255E-02
   -.120E+02 0.298E+02 -.628E+02   0.118E+02 -.302E+02 0.621E+02   -.115E-01 0.110E+01 0.114E+01   0.126E-01 0.987E-02 -.513E-02
   0.524E+02 0.546E+02 0.355E+02   -.542E+02 -.546E+02 -.325E+02   0.891E+00 0.128E+01 -.351E+01   0.208E-01 0.170E-01 -.460E-03
   0.785E+02 -.487E+02 0.942E+01   -.766E+02 0.485E+02 -.119E+02   -.309E+01 -.761E+00 0.598E+00   0.182E-01 -.592E-01 -.630E-02
   0.420E+02 -.828E+01 -.863E+02   -.466E+02 0.943E+01 0.881E+02   0.316E+01 -.364E+00 -.206E+01   -.145E-01 -.102E-01 0.295E-02
   0.312E+02 -.314E+01 0.631E+02   -.348E+02 0.298E+01 -.620E+02   0.240E+01 0.441E+00 0.714E+00   -.200E-01 -.213E-01 0.432E-02
   -.127E+03 0.152E+03 0.578E+02   0.128E+03 -.156E+03 -.617E+02   -.363E+00 0.269E+01 0.141E+01   -.156E-01 0.587E-01 0.357E-02
   0.548E+01 -.402E+02 -.404E+02   -.552E+01 0.405E+02 0.419E+02   0.143E+00 -.332E+00 -.101E+01   -.121E-03 -.229E-02 -.616E-02
   -.529E+02 0.732E+02 -.352E+02   0.532E+02 -.728E+02 0.355E+02   0.252E+00 -.886E+00 0.168E+01   -.737E-02 0.255E-01 0.227E-03
   0.264E+01 -.261E+02 0.472E+02   -.247E+01 0.254E+02 -.469E+02   -.470E-01 0.137E+01 0.760E+00   0.811E-02 0.415E-02 0.393E-02
   0.438E+02 0.505E+02 0.620E-01   -.430E+02 -.518E+02 -.110E+01   -.106E+01 -.198E+01 0.592E+00   0.408E-02 0.213E-01 0.856E-02
   -.663E+02 -.656E+02 0.810E+01   0.663E+02 0.668E+02 -.842E+01   -.399E+00 -.513E+00 -.128E+01   -.128E-01 -.315E-01 -.193E-02
   0.800E+01 -.183E+02 0.733E+02   -.841E+01 0.186E+02 -.739E+02   0.233E+01 0.547E+00 -.107E+01   -.822E-02 0.909E-02 -.984E-03
   0.405E+02 -.375E+01 -.438E+02   -.413E+02 0.467E+01 0.446E+02   0.591E+00 0.984E+00 -.448E+00   -.639E-02 0.225E-01 -.113E-01
   -.846E+02 -.224E+02 0.159E+02   0.866E+02 0.229E+02 -.168E+02   0.955E+00 -.172E+01 0.985E+00   -.160E-01 -.277E-01 0.330E-02
 -----------------------------------------------------------------------------------------------
   -.453E+01 -.281E+01 -.101E+01   0.000E+00 0.355E-13 0.284E-13   0.455E+01 0.284E+01 0.101E+01   -.237E-01 -.308E-01 0.865E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.79465      4.04850      6.06073        -0.232419      0.719796      2.800685
      3.58677      3.22911      0.10193        -0.687575     -0.604673     -0.023427
      2.34192      1.04324      4.81981        -0.178077      0.680843      0.468146
      3.12889      0.72213      2.32860        -0.972399      1.235531     -0.499008
      3.23065      3.15591      3.49510        -1.208350     -1.060256     -1.931969
      5.66317      1.67707      4.98007        -1.444787      0.772917     -0.269388
      5.44652      1.84215      1.66575        -1.199140      0.261940      1.786419
      0.36903      0.26186      3.33645         1.321872     -1.176716     -2.475821
      1.81309      4.45228      5.19429         0.097728      0.011880      0.394881
      0.37388      6.46256      6.44931         0.512970     -0.437884      1.952592
      1.86346      4.77909      1.84550         0.132789      0.643625      1.042867
      3.73556      0.12890      0.14600        -0.321705     -3.306553     -0.437090
      0.00491      3.57883      3.46030        -0.468085      0.612651     -1.603581
      4.89758      4.96102      2.10787         1.913729      0.884867     -1.728623
      4.36493      5.50043      4.36278        -0.196914      1.923158      0.366371
      1.17283      2.46455      0.79941         2.932823     -1.160516      0.157809
 -----------------------------------------------------------------------------------
    total drift:                                0.002461      0.000611      0.000864


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.52139483 eV

  energy  without entropy=     -175.54264294  energy(sigma->0) =     -175.52847753
 
 d Force =-0.9338651E-02[-0.228E-01, 0.414E-02]  d Energy =-0.9681812E-02 0.343E-03
 d Force =-0.3419493E+01[-0.358E+01,-0.326E+01]  d Ewald  =-0.3419537E+01 0.443E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.521395  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.806918 eV

  maximum distance moved by ions :      0.27E-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    0.09: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time    4.02: real time    4.04


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: 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) : 0.1178939E-01  ( 0.2377094E-04)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2728814 magnetization 

 Broyden mixing:
  rms(total) = 0.16771E-01    rms(broyden)= 0.16746E-01
  rms(prec ) = 0.24126E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6499.18400124
  -Hartree energ DENC   =      -981.24968632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.89725922
  PAW double counting   =     15449.21577640   -14596.38080832
  entropy T*S    EENTRO =         0.02540655
  eigenvalues    EBANDS =      -257.37016489
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.50960659 eV

  energy without entropy =     -175.53501314  energy(sigma->0) =     -175.51807544


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




----------------------------------------- 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    0.38: 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) :-0.1396284E-03  (-0.9023380E-04)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2739106 magnetization 

 Broyden mixing:
  rms(total) = 0.12970E-01    rms(broyden)= 0.12963E-01
  rms(prec ) = 0.27405E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6953
  0.6953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6499.18400124
  -Hartree energ DENC   =      -981.42697515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.88846366
  PAW double counting   =     15448.02973286   -14595.18672749
  entropy T*S    EENTRO =         0.02508564
  eigenvalues    EBANDS =      -257.20952763
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.50974622 eV

  energy without entropy =     -175.53483185  energy(sigma->0) =     -175.51810809


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




----------------------------------------- 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    0.32: real time    0.32
    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    0.64: real time    0.64

 eigenvalue-minimisations  :   783
 total energy-change (2. order) : 0.2484641E-03  (-0.2697269E-05)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2728586 magnetization 

 Broyden mixing:
  rms(total) = 0.65044E-02    rms(broyden)= 0.64952E-02
  rms(prec ) = 0.87687E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0793
  1.7714  0.3872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6499.18400124
  -Hartree energ DENC   =      -981.31869091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.89371353
  PAW double counting   =     15447.14600350   -14594.30750292
  entropy T*S    EENTRO =         0.02524386
  eigenvalues    EBANDS =      -257.30796697
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.50949775 eV

  energy without entropy =     -175.53474161  energy(sigma->0) =     -175.51791237


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




----------------------------------------- Iteration    4(   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    0.57: real time    0.57

 eigenvalue-minimisations  :   660
 total energy-change (2. order) :-0.7370350E-05  (-0.3270522E-06)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2728586 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6499.18400124
  -Hartree energ DENC   =      -981.30817781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.89374452
  PAW double counting   =     15446.72731586   -14593.88899356
  entropy T*S    EENTRO =         0.02532131
  eigenvalues    EBANDS =      -257.31835563
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.50950512 eV

  energy without entropy =     -175.53482643  energy(sigma->0) =     -175.51794556


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




 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 -36.3692       2 -36.7648       3 -36.4166       4 -36.3090       5 -34.0231
       6 -33.8049       7 -33.6899       8 -33.9002       9 -34.5779      10 -34.7260
      11 -34.9513      12 -34.8252      13 -38.7354      14 -38.9504      15 -38.5429
      16 -38.5121
 
 
 
 E-fermi :   6.6794     XC(G=0): -12.6469     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0584      2.00000
      2     -24.5769      2.00000
      3     -24.5148      2.00000
      4     -24.4086      2.00000
      5     -24.3622      2.00000
      6     -24.3153      2.00000
      7     -24.2334      2.00000
      8     -24.1929      2.00000
      9     -24.1417      2.00000
     10     -24.0361      2.00000
     11     -23.7253      2.00000
     12     -23.4900      2.00000
     13      -1.3986      2.00000
     14       1.1026      2.00000
     15       1.4897      2.00000
     16       1.5014      2.00000
     17       1.7262      2.00000
     18       1.9161      2.00000
     19       2.0131      2.00000
     20       2.1410      2.00000
     21       2.2660      2.00000
     22       2.3366      2.00000
     23       2.3669      2.00000
     24       2.6300      2.00000
     25       2.7264      2.00000
     26       2.8442      2.00000
     27       2.9673      2.00000
     28       3.0307      2.00000
     29       3.1420      2.00000
     30       3.2271      2.00000
     31       3.3968      2.00000
     32       3.5513      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
 -7.177   0.008  -0.007  -0.027   0.000  -7.403   0.008  -0.006
  0.008  -7.180  -0.005   0.001   0.011   0.008  -7.405  -0.005
 -0.007  -0.005  -7.176  -0.001  -0.010  -0.006  -0.005  -7.402
 -0.027   0.001  -0.001  -7.170  -0.004  -0.027   0.000  -0.001
  0.000   0.011  -0.010  -0.004  -7.189   0.000   0.011  -0.010
 -7.403   0.008  -0.006  -0.027   0.000  -7.618   0.008  -0.006
  0.008  -7.405  -0.005   0.000   0.011   0.008  -7.621  -0.005
 -0.006  -0.005  -7.402  -0.001  -0.010  -0.006  -0.005  -7.618
 -0.027   0.000  -0.001  -7.397  -0.004  -0.027   0.000  -0.001
  0.000   0.011  -0.010  -0.004  -7.415   0.000   0.010  -0.010
 -0.003   0.013  -0.001   0.001  -0.006  -0.003   0.013  -0.001
 -0.007   0.027  -0.001   0.003  -0.014  -0.007   0.027  -0.002
 -0.015  -0.001   0.004   0.003   0.001  -0.014  -0.001   0.004
  0.003  -0.004   0.001  -0.021   0.002   0.004  -0.004   0.001
 -0.009   0.003   0.014   0.004  -0.030  -0.009   0.004   0.014
 -0.019  -0.004   0.005   0.004   0.003  -0.019  -0.004   0.006
  0.004  -0.006  -0.002  -0.026   0.003   0.004  -0.006  -0.002
 -0.013   0.004   0.018   0.003  -0.038  -0.013   0.004   0.018
 total augmentation occupancy for first ion, spin component:           1
  2.353  -0.274  -0.056   0.239  -0.108  -3.506   0.288   0.023  -0.263   0.135   0.037  -0.008   0.030  -0.018   0.025  -0.001
 -0.274   2.229   0.004   0.167   0.069   0.286  -3.307  -0.000  -0.084  -0.151   0.009  -0.012  -0.032   0.029   0.014   0.002
 -0.056   0.004   2.405  -0.187   0.008   0.030  -0.006  -3.428   0.301  -0.016  -0.112   0.009   0.015   0.083   0.002  -0.001
  0.239   0.167  -0.187   2.340   0.060  -0.247  -0.087   0.294  -3.464  -0.091   0.083  -0.002   0.009   0.077  -0.013  -0.004
 -0.108   0.069   0.008   0.060   2.457   0.136  -0.160  -0.017  -0.110  -3.609   0.071  -0.003  -0.057  -0.011  -0.034   0.011
 -3.506   0.286   0.030  -0.247   0.136   5.635  -0.194  -0.135   0.084  -0.136  -0.022   0.015  -0.016   0.011  -0.039  -0.004
  0.288  -3.307  -0.006  -0.087  -0.160  -0.194   5.326   0.057  -0.026   0.121  -0.067   0.030   0.006  -0.049   0.002  -0.001
  0.023  -0.000  -3.428   0.294  -0.017  -0.135   0.057   5.376  -0.429  -0.043  -0.017  -0.013  -0.027  -0.093  -0.013   0.004
 -0.263  -0.084   0.301  -3.464  -0.110   0.084  -0.026  -0.429   5.479   0.001  -0.174   0.001   0.004  -0.067   0.000   0.005
  0.135  -0.151  -0.016  -0.091  -3.609  -0.136   0.121  -0.043   0.001   5.673   0.012  -0.003   0.074  -0.004   0.013  -0.014
  0.037   0.009  -0.112   0.083   0.071  -0.022  -0.067  -0.017  -0.174   0.012   2.246  -0.092  -0.041  -0.110   0.037   0.003
 -0.008  -0.012   0.009  -0.002  -0.003   0.015   0.030  -0.013   0.001  -0.003  -0.092   0.006   0.000  -0.000  -0.001  -0.000
  0.030  -0.032   0.015   0.009  -0.057  -0.016   0.006  -0.027   0.004   0.074  -0.041   0.000   0.297  -0.041  -0.043  -0.033
 -0.018   0.029   0.083   0.077  -0.011   0.011  -0.049  -0.093  -0.067  -0.004  -0.110  -0.000  -0.041   0.299   0.023   0.004
  0.025   0.014   0.002  -0.013  -0.034  -0.039   0.002  -0.013   0.000   0.013   0.037  -0.001  -0.043   0.023   0.300   0.005
 -0.001   0.002  -0.001  -0.004   0.011  -0.004  -0.001   0.004   0.005  -0.014   0.003  -0.000  -0.033   0.004   0.005   0.004
 -0.001  -0.004  -0.010  -0.003   0.001   0.004   0.006   0.011  -0.003   0.003   0.010   0.000   0.004  -0.034  -0.003  -0.000
  0.003  -0.003  -0.005  -0.001   0.016  -0.006   0.004   0.012   0.006  -0.025  -0.011   0.000   0.005  -0.002  -0.031  -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
 -----------------------------------------------------------------------------------------------
   -.287E+02 -.879E+02 -.288E+02   0.301E+02 0.879E+02 0.287E+02   -.163E+01 0.733E+00 0.287E+01   -.143E-01 0.958E-02 -.847E-02
   0.633E+02 -.422E+02 -.934E+01   -.644E+02 0.413E+02 0.965E+01   0.363E+00 0.361E+00 -.444E+00   -.479E-02 0.493E-01 -.616E-02
   -.101E+02 0.320E+02 -.636E+02   0.994E+01 -.326E+02 0.631E+02   -.101E+00 0.117E+01 0.110E+01   -.204E-01 -.265E-02 0.427E-02
   0.532E+02 0.559E+02 0.350E+02   -.551E+02 -.559E+02 -.319E+02   0.840E+00 0.124E+01 -.368E+01   -.217E-01 -.185E-01 0.508E-02
   0.784E+02 -.523E+02 0.740E+01   -.765E+02 0.522E+02 -.991E+01   -.310E+01 -.939E+00 0.581E+00   -.919E-02 0.110E+00 0.168E-01
   0.418E+02 -.837E+01 -.867E+02   -.465E+02 0.949E+01 0.886E+02   0.321E+01 -.387E+00 -.215E+01   0.196E-01 0.369E-01 -.578E-03
   0.296E+02 -.283E+01 0.610E+02   -.331E+02 0.257E+01 -.598E+02   0.237E+01 0.402E+00 0.739E+00   0.385E-01 0.582E-01 -.123E-01
   -.128E+03 0.155E+03 0.577E+02   0.130E+03 -.159E+03 -.617E+02   -.387E+00 0.273E+01 0.150E+01   -.719E-02 -.823E-01 -.651E-03
   0.449E+01 -.407E+02 -.402E+02   -.444E+01 0.410E+02 0.415E+02   0.278E+00 -.379E+00 -.920E+00   -.203E-04 -.762E-02 0.124E-01
   -.534E+02 0.744E+02 -.340E+02   0.536E+02 -.739E+02 0.343E+02   0.283E+00 -.896E+00 0.157E+01   0.150E-02 -.350E-01 -.282E-02
   0.428E+01 -.263E+02 0.467E+02   -.413E+01 0.256E+02 -.464E+02   -.175E+00 0.134E+01 0.824E+00   -.101E-01 -.190E-01 -.840E-02
   0.438E+02 0.525E+02 0.243E+01   -.431E+02 -.538E+02 -.371E+01   -.959E+00 -.201E+01 0.599E+00   0.352E-02 -.331E-01 -.137E-01
   -.665E+02 -.677E+02 0.795E+01   0.664E+02 0.688E+02 -.833E+01   -.403E+00 -.411E+00 -.135E+01   0.905E-02 0.414E-01 0.112E-01
   0.656E+01 -.188E+02 0.730E+02   -.687E+01 0.191E+02 -.738E+02   0.236E+01 0.591E+00 -.103E+01   0.113E-01 -.251E-01 0.625E-02
   0.409E+02 -.216E+01 -.458E+02   -.418E+02 0.315E+01 0.469E+02   0.594E+00 0.868E+00 -.391E+00   0.188E-01 -.464E-01 0.127E-01
   -.843E+02 -.232E+02 0.164E+02   0.862E+02 0.238E+02 -.172E+02   0.971E+00 -.165E+01 0.905E+00   0.158E-01 0.515E-01 -.935E-02
 -----------------------------------------------------------------------------------------------
   -.454E+01 -.284E+01 -.751E+00   0.568E-13 -.142E-13 0.746E-13   0.451E+01 0.275E+01 0.747E+00   0.304E-01 0.870E-01 0.625E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.79075      4.04809      6.06969        -0.240480      0.760635      2.677432
      3.58496      3.22029      0.10936        -0.795980     -0.476046     -0.139170
      2.34803      1.05720      4.81161        -0.245630      0.584188      0.664222
      3.13486      0.72217      2.32990        -1.085982      1.239683     -0.523743
      3.23299      3.14994      3.49218        -1.216191     -0.887954     -1.916292
      5.66227      1.67366      4.98139        -1.466234      0.776314     -0.186239
      5.44729      1.84303      1.65338        -1.147339      0.200546      1.926423
      0.36500      0.27036      3.33667         1.391122     -1.257055     -2.533336
      1.80634      4.45323      5.19068         0.332140     -0.088434      0.477877
      0.37684      0.00026      6.45394         0.539410     -0.464873      1.857408
      1.87237      4.78145      1.84673        -0.027745      0.593171      1.107570
      3.72590      0.13279      0.15353        -0.216630     -3.352837     -0.700920
      0.00427      3.57175      3.46474        -0.530562      0.738932     -1.718506
      4.89580      4.95610      2.10673         2.064296      0.870452     -1.813701
      4.36495      5.50476      4.34865        -0.271192      1.818628      0.724583
      1.17728      2.46228      0.80256         2.917949     -1.052306      0.099265
 -----------------------------------------------------------------------------------
    total drift:                                0.000954      0.003043      0.002872


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.50950512 eV

  energy  without entropy=     -175.53482643  energy(sigma->0) =     -175.51794556
 
 d Force =-0.1186115E-01[-0.244E-01, 0.710E-03]  d Energy =-0.1188971E-01 0.286E-04
 d Force =-0.3289598E+01[-0.345E+01,-0.313E+01]  d Ewald  =-0.3289630E+01 0.318E-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  =      -175.509505  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.795029 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= 2.004 BETA=-1.009
     LOOP+:  cpu time    3.95: real time    3.97


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.14: real time    1.14
       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    1.18: real time    1.19

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.1291578E-01  ( 0.7664257E-04)
 number of electron     112.0000051 magnetization 
 augmentation part       25.2706557 magnetization 

 Broyden mixing:
  rms(total) = 0.61162E-02    rms(broyden)= 0.61014E-02
  rms(prec ) = 0.96930E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6496.05068724
  -Hartree energ DENC   =      -984.57405789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.86831474
  PAW double counting   =     15443.26405143   -14590.45942473
  entropy T*S    EENTRO =         0.03120687
  eigenvalues    EBANDS =      -257.17048613
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.49658197 eV

  energy without entropy =     -175.52778883  energy(sigma->0) =     -175.50698426


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




----------------------------------------- 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    0.38: 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) :-0.4701186E-04  (-0.1069443E-03)
 number of electron     112.0000051 magnetization 
 augmentation part       25.2702192 magnetization 

 Broyden mixing:
  rms(total) = 0.48283E-02    rms(broyden)= 0.48243E-02
  rms(prec ) = 0.10086E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6518
  0.6518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6496.05068724
  -Hartree energ DENC   =      -984.49677582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.87103189
  PAW double counting   =     15444.21470504   -14591.41241269
  entropy T*S    EENTRO =         0.03132059
  eigenvalues    EBANDS =      -257.24287744
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.49662898 eV

  energy without entropy =     -175.52794957  energy(sigma->0) =     -175.50706917


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




----------------------------------------- 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    0.29: 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  :   740
 total energy-change (2. order) : 0.3821673E-04  (-0.2541128E-05)
 number of electron     112.0000051 magnetization 
 augmentation part       25.2702192 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6496.05068724
  -Hartree energ DENC   =      -984.53846520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.86910568
  PAW double counting   =     15444.74306962   -14591.93854733
  entropy T*S    EENTRO =         0.03126206
  eigenvalues    EBANDS =      -257.20524746
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.49659076 eV

  energy without entropy =     -175.52785282  energy(sigma->0) =     -175.50701145


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




 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 -36.3811       2 -36.7831       3 -36.4140       4 -36.3122       5 -34.0175
       6 -33.7995       7 -33.6745       8 -33.8940       9 -34.6018      10 -34.7265
      11 -34.9652      12 -34.8292      13 -38.7433      14 -38.9412      15 -38.5511
      16 -38.5147
 
 
 
 E-fermi :   6.6718     XC(G=0): -12.6475     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0679      2.00000
      2     -24.5682      2.00000
      3     -24.5114      2.00000
      4     -24.4012      2.00000
      5     -24.3610      2.00000
      6     -24.3115      2.00000
      7     -24.2267      2.00000
      8     -24.1836      2.00000
      9     -24.1349      2.00000
     10     -24.0270      2.00000
     11     -23.7139      2.00000
     12     -23.4740      2.00000
     13      -1.3967      2.00000
     14       1.1040      2.00000
     15       1.4914      2.00000
     16       1.5047      2.00000
     17       1.7279      2.00000
     18       1.9114      2.00000
     19       2.0190      2.00000
     20       2.1416      2.00000
     21       2.2596      2.00000
     22       2.3401      2.00000
     23       2.3661      2.00000
     24       2.6262      2.00000
     25       2.7216      2.00000
     26       2.8409      2.00000
     27       2.9687      2.00000
     28       3.0387      2.00000
     29       3.1389      2.00000
     30       3.2292      2.00000
     31       3.3917      2.00000
     32       3.5644      2.00000
     33       3.6749      2.00000
     34       3.6972      2.00000
     35       3.7876      2.00000
     36       3.8040      2.00000
     37       3.9960      2.00000
     38       4.1074      2.00000
     39       4.2254      2.00000
     40       4.3516      2.00000
     41       4.3685      2.00000
     42       4.5081      2.00000
     43       4.7447      2.00000
     44       4.8207      2.00000
     45       4.9246      2.00000
     46       4.9872      2.00000
     47       5.2082      2.00000
     48       5.2580      2.00000
     49       5.2925      2.00000
     50       5.4222      2.00000
     51       5.6031      2.00000
     52       5.7363      2.00000
     53       5.8479      2.00000
     54       6.1539      2.00000
     55       6.4113      2.00926
     56       6.4666      2.03703
     57       6.7686      0.01861
     58       6.8038     -0.06472
     59       7.0358     -0.00017
     60       7.3140     -0.00000
     61       7.3541     -0.00000
     62       7.4076     -0.00000
     63       7.5901     -0.00000
     64       7.8671     -0.00000
     65       7.9789     -0.00000
     66       8.0449     -0.00000
     67       8.1284     -0.00000
     68       8.1884     -0.00000
     69       8.5098     -0.00000
     70       8.5797     -0.00000
     71       8.6781     -0.00000
     72       8.7637     -0.00000
     73       8.8815     -0.00000
     74       8.9652     -0.00000
     75       9.1818     -0.00000
     76       9.2349     -0.00000
     77       9.3871     -0.00000
     78       9.4073     -0.00000
     79       9.6015     -0.00000
     80       9.6941     -0.00000
     81       9.7713     -0.00000
     82       9.8293     -0.00000
     83       9.9738      0.00000
     84      10.0272      0.00000
     85      10.2830      0.00000
     86      10.3610      0.00000
     87      10.4092      0.00000
     88      10.5076      0.00000
     89      10.6416      0.00000
     90      10.6746      0.00000
     91      10.8393      0.00000
     92      10.8792      0.00000
     93      10.9883      0.00000
     94      11.0094      0.00000
     95      11.2356      0.00000
     96      11.3782      0.00000
     97      11.4254      0.00000
     98      11.7136      0.00000
     99      11.9826      0.00000
    100      12.1707      0.00000
    101      12.3488      0.00000
    102      12.4947      0.00000
    103      12.6169      0.00000
    104      12.7984      0.00000
    105      13.4188      0.00000
    106      14.6926      0.00000
    107      15.0737      0.00000
    108      15.6698      0.00000
    109      15.7484      0.00000
    110      16.4140      0.00000
    111      16.7879      0.00000
    112      16.9620      0.00000
    113      17.4299      0.00000
    114      17.5453      0.00000
    115      17.7872      0.00000
    116      18.0210      0.00000
    117      18.2280      0.00000
    118      18.5163      0.00000
    119      18.7631      0.00000
    120      18.9925      0.00000
    121      19.1170      0.00000
    122      19.2764      0.00000
    123      19.6380      0.00000
    124      19.8262      0.00000
    125      19.9853      0.00000
    126      20.1759      0.00000
    127      20.2743      0.00000
    128      20.3141      0.00000
    129      20.4158      0.00000
    130      20.4501      0.00000
    131      20.6241      0.00000
    132      20.9334      0.00000
    133      21.2946      0.00000
    134      21.5531      0.00000
    135      21.8586      0.00000
    136      21.9091      0.00000
    137      22.0496      0.00000
    138      22.1352      0.00000
    139      22.3767      0.00000
    140      22.5855      0.00000
    141      22.6931      0.00000
    142      22.8371      0.00000
    143      23.0647      0.00000
    144      23.2276      0.00000
    145      23.2511      0.00000
    146      23.5876      0.00000
    147      23.8310      0.00000
    148      24.0375      0.00000
    149      24.1818      0.00000
    150      24.3604      0.00000
    151      24.5347      0.00000
    152      24.8653      0.00000
    153      25.0407      0.00000
    154      25.1524      0.00000
    155      25.3455      0.00000
    156      25.4857      0.00000
    157      25.7002      0.00000
    158      25.9261      0.00000
    159      26.1727      0.00000
    160      26.2838      0.00000
    161      26.6022      0.00000
    162      26.8641      0.00000
    163      27.0047      0.00000
    164      27.2238      0.00000
    165      27.4705      0.00000
    166      27.6569      0.00000
    167      27.8661      0.00000
    168      28.1901      0.00000
    169      28.2558      0.00000
    170      28.4093      0.00000
    171      28.5111      0.00000
    172      28.6820      0.00000
    173      28.7661      0.00000
    174      28.8526      0.00000
    175      29.3323      0.00000
    176      29.3855      0.00000
    177      29.6016      0.00000
    178      29.9670      0.00000
    179      30.2382      0.00000
    180      30.4195      0.00000
    181      30.6019      0.00000
    182      30.7958      0.00000
    183      30.9395      0.00000
    184      31.1975      0.00000
    185      31.3405      0.00000
    186      31.3890      0.00000
    187      31.5543      0.00000
    188      31.6813      0.00000
    189      31.9593      0.00000
    190      32.1428      0.00000
    191      32.3814      0.00000
    192      32.4940      0.00000
    193      32.7095      0.00000
    194      32.9145      0.00000
    195      33.0903      0.00000
    196      33.1808      0.00000
    197      33.2906      0.00000
    198      33.4926      0.00000
    199      33.5642      0.00000
    200      33.6935      0.00000
    201      33.7928      0.00000
    202      33.8777      0.00000
    203      34.0946      0.00000
    204      34.1745      0.00000
    205      34.3185      0.00000
    206      34.4244      0.00000
    207      34.4792      0.00000
    208      34.5622      0.00000
    209      34.6921      0.00000
    210      34.7670      0.00000
    211      34.8949      0.00000
    212      35.1095      0.00000
    213      35.2346      0.00000
    214      35.3120      0.00000
    215      35.7186      0.00000
    216      35.8127      0.00000
    217      35.8985      0.00000
    218      36.0179      0.00000
    219      36.1954      0.00000
    220      36.4290      0.00000
    221      36.6070      0.00000
    222      36.7230      0.00000
    223      36.9691      0.00000
    224      37.0599      0.00000
    225      37.1479      0.00000
    226      37.3656      0.00000
    227      37.5992      0.00000
    228      37.7084      0.00000
    229      37.7649      0.00000
    230      37.9372      0.00000
    231      38.0855      0.00000
    232      38.2640      0.00000
    233      38.5436      0.00000
    234      38.6309      0.00000
    235      38.7253      0.00000
    236      38.7837      0.00000
    237      38.9261      0.00000
    238      38.9739      0.00000
    239      39.1265      0.00000
    240      39.3446      0.00000
    241      39.4722      0.00000
    242      39.5459      0.00000
    243      39.6671      0.00000
    244      39.8074      0.00000
    245      39.8734      0.00000
    246      40.1232      0.00000
    247      40.2486      0.00000
    248      40.4580      0.00000
    249      40.4702      0.00000
    250      40.5701      0.00000
    251      40.7004      0.00000
    252      40.8537      0.00000
    253      41.0359      0.00000
    254      41.0980      0.00000
    255      41.1670      0.00000
    256      41.3745      0.00000
    257      41.4452      0.00000
    258      41.5147      0.00000
    259      41.5223      0.00000
    260      41.6166      0.00000
    261      41.6545      0.00000
    262      41.7320      0.00000
    263      41.7969      0.00000
    264      41.8209      0.00000
    265      41.8607      0.00000
    266      41.8768      0.00000
    267      41.8977      0.00000
    268      41.9194      0.00000
    269      41.9260      0.00000
    270      41.9530      0.00000
    271      41.9646      0.00000
    272      41.9978      0.00000
    273      42.0030      0.00000
    274      42.0374      0.00000
    275      42.0933      0.00000
    276      42.1037      0.00000
    277      42.1215      0.00000
    278      42.1597      0.00000
    279      42.1853      0.00000
    280      42.2050      0.00000
    281      42.2153      0.00000
    282      42.2698      0.00000
    283      42.2932      0.00000
    284      42.3080      0.00000
    285      42.3439      0.00000
    286      42.3544      0.00000
    287      42.4574      0.00000
    288      42.5229      0.00000
    289      42.5352      0.00000
    290      42.6184      0.00000
    291      42.7676      0.00000
    292      42.8952      0.00000
    293      43.1424      0.00000
    294      43.2935      0.00000
    295      43.4563      0.00000
    296      43.5722      0.00000
    297      43.6700      0.00000
    298      43.8484      0.00000
    299      43.9552      0.00000
    300      44.1814      0.00000
    301      44.3752      0.00000
    302      44.4697      0.00000
    303      44.7940      0.00000
    304      44.9894      0.00000
    305      45.1369      0.00000
    306      45.2975      0.00000
    307      45.3151      0.00000
    308      45.4858      0.00000
    309      45.5845      0.00000
    310      45.9321      0.00000
    311      46.0237      0.00000
    312      46.1490      0.00000
    313      46.3503      0.00000
    314      46.4697      0.00000
    315      46.6560      0.00000
    316      46.8093      0.00000
    317      46.8531      0.00000
    318      46.9748      0.00000
    319      47.0998      0.00000
    320      47.1442      0.00000
    321      47.2483      0.00000
    322      47.3277      0.00000
    323      47.4559      0.00000
    324      47.4914      0.00000
    325      47.5371      0.00000
    326      47.5646      0.00000
    327      47.5895      0.00000
    328      47.6696      0.00000
    329      47.6891      0.00000
    330      47.7942      0.00000
    331      47.8614      0.00000
    332      47.9300      0.00000
    333      47.9712      0.00000
    334      48.0376      0.00000
    335      48.1843      0.00000
    336      48.2836      0.00000
    337      48.3935      0.00000
    338      48.4321      0.00000
    339      48.6916      0.00000
    340      48.7136      0.00000
    341      48.9686      0.00000
    342      49.1085      0.00000
    343      49.1746      0.00000
    344      49.4371      0.00000
    345      49.6102      0.00000
    346      49.8883      0.00000
    347      50.0180      0.00000
    348      50.0599      0.00000
    349      50.1638      0.00000
    350      50.2396      0.00000
    351      50.4431      0.00000
    352      50.6872      0.00000
    353      50.7800      0.00000
    354      50.8841      0.00000
    355      50.9062      0.00000
    356      51.2392      0.00000
    357      51.4403      0.00000
    358      51.6431      0.00000
    359      51.7898      0.00000
    360      51.9089      0.00000
    361      51.9663      0.00000
    362      52.1122      0.00000
    363      52.2152      0.00000
    364      52.4176      0.00000
    365      52.5054      0.00000
    366      52.7649      0.00000
    367      52.8128      0.00000
    368      53.0867      0.00000
    369      53.1652      0.00000
    370      53.2960      0.00000
    371      53.4605      0.00000
    372      53.6731      0.00000
    373      53.7811      0.00000
    374      53.8861      0.00000
    375      54.0175      0.00000
    376      54.0694      0.00000
    377      54.3023      0.00000
    378      54.3962      0.00000
    379      54.6081      0.00000
    380      54.6933      0.00000
    381      54.7204      0.00000
    382      54.7744      0.00000
    383      54.9741      0.00000
    384      55.2279      0.00000
    385      55.3159      0.00000
    386      55.4546      0.00000
    387      55.5522      0.00000
    388      55.6668      0.00000
    389      55.7558      0.00000
    390      55.9001      0.00000
    391      56.1032      0.00000
    392      56.1829      0.00000
    393      56.3773      0.00000
    394      56.4766      0.00000
    395      56.6232      0.00000
    396      56.9037      0.00000
    397      56.9424      0.00000
    398      57.0337      0.00000
    399      57.2367      0.00000
    400      57.3759      0.00000
    401      57.4882      0.00000
    402      57.6289      0.00000
    403      57.7213      0.00000
    404      57.8524      0.00000
    405      58.1067      0.00000
    406      58.1983      0.00000
    407      58.2502      0.00000
    408      58.3718      0.00000
    409      58.5500      0.00000
    410      58.7558      0.00000
    411      58.7829      0.00000
    412      58.8703      0.00000
    413      59.1097      0.00000
    414      59.2413      0.00000
    415      59.4085      0.00000
    416      59.4781      0.00000
    417      59.6440      0.00000
    418      59.6785      0.00000
    419      59.8492      0.00000
    420      59.8874      0.00000
    421      60.0688      0.00000
    422      60.3091      0.00000
    423      60.3890      0.00000
    424      60.4874      0.00000
    425      60.6011      0.00000
    426      60.8804      0.00000
    427      61.1378      0.00000
    428      61.2324      0.00000
    429      61.2814      0.00000
    430      61.3834      0.00000
    431      61.5969      0.00000
    432      61.6341      0.00000
    433      61.8101      0.00000
    434      61.8472      0.00000
    435      61.9344      0.00000
    436      62.1131      0.00000
    437      62.2616      0.00000
    438      62.4336      0.00000
    439      62.4670      0.00000
    440      62.6209      0.00000
    441      62.6851      0.00000
    442      62.9108      0.00000
    443      62.9765      0.00000
    444      63.1312      0.00000
    445      63.2372      0.00000
    446      63.4464      0.00000
    447      63.5905      0.00000
    448      63.6991      0.00000
    449      63.8090      0.00000
    450      64.0461      0.00000
    451      64.0947      0.00000
    452      64.2373      0.00000
    453      64.3361      0.00000
    454      64.4590      0.00000
    455      64.5934      0.00000
    456      64.7380      0.00000
    457      64.8215      0.00000
    458      64.9778      0.00000
    459      65.0506      0.00000
    460      65.1183      0.00000
    461      65.2094      0.00000
    462      65.3723      0.00000
    463      65.5237      0.00000
    464      65.7538      0.00000
    465      65.8899      0.00000
    466      65.9450      0.00000
    467      66.0167      0.00000
    468      66.1799      0.00000
    469      66.3464      0.00000
    470      66.5268      0.00000
    471      66.6028      0.00000
    472      66.7415      0.00000
    473      67.0706      0.00000
    474      67.2908      0.00000
    475      67.3282      0.00000
    476      67.4842      0.00000
    477      67.8685      0.00000
    478      68.0854      0.00000
    479      68.3514      0.00000
    480      68.4057      0.00000
    481      68.7624      0.00000
    482      68.8133      0.00000
    483      69.0980      0.00000
    484      69.2465      0.00000
    485      69.3232      0.00000
    486      69.6393      0.00000
    487      69.7752      0.00000
    488      70.0370      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   0.009  -0.006  -0.028  -0.000  -7.406   0.009  -0.006
  0.009  -7.183  -0.006   0.000   0.012   0.009  -7.409  -0.006
 -0.006  -0.006  -7.180  -0.001  -0.010  -0.006  -0.006  -7.406
 -0.028   0.000  -0.001  -7.175  -0.004  -0.028   0.000  -0.001
 -0.000   0.012  -0.010  -0.004  -7.193  -0.000   0.012  -0.010
 -7.406   0.009  -0.006  -0.028  -0.000  -7.622   0.009  -0.006
  0.009  -7.409  -0.006   0.000   0.012   0.009  -7.624  -0.006
 -0.006  -0.006  -7.406  -0.001  -0.010  -0.006  -0.006  -7.621
 -0.028   0.000  -0.001  -7.401  -0.004  -0.028  -0.000  -0.001
 -0.000   0.012  -0.010  -0.004  -7.419   0.000   0.011  -0.010
 -0.003   0.014  -0.001   0.000  -0.006  -0.002   0.014  -0.001
 -0.006   0.028  -0.001   0.002  -0.013  -0.006   0.028  -0.001
 -0.015   0.002   0.004   0.003   0.001  -0.015   0.001   0.004
  0.003  -0.004   0.004  -0.021   0.002   0.003  -0.004   0.004
 -0.010   0.003   0.014   0.006  -0.031  -0.010   0.003   0.014
 -0.020  -0.000   0.006   0.004   0.003  -0.020  -0.001   0.006
  0.004  -0.007   0.002  -0.027   0.003   0.004  -0.007   0.002
 -0.014   0.004   0.018   0.005  -0.039  -0.014   0.004   0.018
 total augmentation occupancy for first ion, spin component:           1
  2.327  -0.275  -0.071   0.232  -0.109  -3.469   0.293   0.041  -0.257   0.134   0.028  -0.008   0.029  -0.018   0.030  -0.001
 -0.275   2.203   0.004   0.166   0.070   0.291  -3.278  -0.002  -0.089  -0.148   0.013  -0.013  -0.036   0.030   0.013   0.002
 -0.071   0.004   2.384  -0.190   0.011   0.049  -0.007  -3.400   0.306  -0.018  -0.114   0.009   0.011   0.080   0.003  -0.001
  0.232   0.166  -0.190   2.319   0.044  -0.241  -0.091   0.299  -3.437  -0.069   0.093  -0.002   0.007   0.077  -0.018  -0.003
 -0.109   0.070   0.011   0.044   2.424   0.135  -0.157  -0.019  -0.087  -3.569   0.072  -0.003  -0.058  -0.011  -0.036   0.011
 -3.469   0.291   0.049  -0.241   0.135   5.589  -0.203  -0.156   0.079  -0.134  -0.010   0.015  -0.014   0.012  -0.044  -0.004
  0.293  -3.278  -0.007  -0.091  -0.157  -0.203   5.294   0.059  -0.017   0.119  -0.069   0.032   0.013  -0.051   0.002  -0.001
  0.041  -0.002  -3.400   0.299  -0.019  -0.156   0.059   5.340  -0.436  -0.043  -0.014  -0.013  -0.025  -0.090  -0.015   0.004
 -0.257  -0.089   0.306  -3.437  -0.087   0.079  -0.017  -0.436   5.442  -0.025  -0.189   0.001   0.005  -0.067   0.007   0.004
  0.134  -0.148  -0.018  -0.069  -3.569  -0.134   0.119  -0.043  -0.025   5.623   0.009  -0.002   0.076  -0.005   0.015  -0.014
  0.028   0.013  -0.114   0.093   0.072  -0.010  -0.069  -0.014  -0.189   0.009   2.239  -0.092  -0.043  -0.108   0.040   0.003
 -0.008  -0.013   0.009  -0.002  -0.003   0.015   0.032  -0.013   0.001  -0.002  -0.092   0.006   0.000  -0.001  -0.001  -0.000
  0.029  -0.036   0.011   0.007  -0.058  -0.014   0.013  -0.025   0.005   0.076  -0.043   0.000   0.296  -0.042  -0.040  -0.033
 -0.018   0.030   0.080   0.077  -0.011   0.012  -0.051  -0.090  -0.067  -0.005  -0.108  -0.001  -0.042   0.298   0.022   0.004
  0.030   0.013   0.003  -0.018  -0.036  -0.044   0.002  -0.015   0.007   0.015   0.040  -0.001  -0.040   0.022   0.297   0.005
 -0.001   0.002  -0.001  -0.003   0.011  -0.004  -0.001   0.004   0.004  -0.014   0.003  -0.000  -0.033   0.004   0.005   0.004
 -0.001  -0.005  -0.010  -0.003   0.001   0.004   0.007   0.012  -0.004   0.003   0.011   0.000   0.004  -0.034  -0.003  -0.000
  0.003  -0.003  -0.005  -0.001   0.016  -0.006   0.004   0.012   0.006  -0.025  -0.011   0.000   0.005  -0.002  -0.031  -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
 -----------------------------------------------------------------------------------------------
   -.285E+02 -.893E+02 -.267E+02   0.299E+02 0.893E+02 0.263E+02   -.169E+01 0.756E+00 0.285E+01   0.785E-02 0.347E-02 0.360E-02
   0.639E+02 -.443E+02 -.654E+01   -.652E+02 0.435E+02 0.681E+01   0.360E+00 0.453E+00 -.503E+00   0.118E-02 -.331E-02 0.516E-02
   -.809E+01 0.342E+02 -.644E+02   0.796E+01 -.349E+02 0.642E+02   -.191E+00 0.124E+01 0.107E+01   0.326E-02 -.513E-02 0.192E-02
   0.539E+02 0.573E+02 0.346E+02   -.559E+02 -.573E+02 -.312E+02   0.783E+00 0.120E+01 -.385E+01   0.443E-02 -.281E-02 -.503E-02
   0.781E+02 -.559E+02 0.523E+01   -.762E+02 0.563E+02 -.768E+01   -.310E+01 -.114E+01 0.569E+00   0.183E-02 0.617E-02 -.976E-02
   0.415E+02 -.820E+01 -.870E+02   -.462E+02 0.937E+01 0.891E+02   0.325E+01 -.392E+00 -.223E+01   0.141E-02 -.988E-02 0.282E-02
   0.279E+02 -.237E+01 0.592E+02   -.313E+02 0.215E+01 -.579E+02   0.231E+01 0.365E+00 0.759E+00   0.311E-04 -.114E-01 0.110E-02
   -.129E+03 0.158E+03 0.572E+02   0.131E+03 -.162E+03 -.613E+02   -.405E+00 0.274E+01 0.158E+01   -.869E-02 0.180E-02 -.764E-02
   0.356E+01 -.413E+02 -.398E+02   -.341E+01 0.415E+02 0.412E+02   0.407E+00 -.425E+00 -.832E+00   -.271E-02 0.343E-02 -.739E-03
   -.537E+02 0.753E+02 -.325E+02   0.540E+02 -.749E+02 0.328E+02   0.310E+00 -.897E+00 0.147E+01   -.226E-02 0.942E-03 0.370E-02
   0.585E+01 -.266E+02 0.462E+02   -.573E+01 0.258E+02 -.459E+02   -.307E+00 0.130E+01 0.870E+00   -.835E-04 0.349E-02 0.100E-03
   0.439E+02 0.543E+02 0.476E+01   -.431E+02 -.556E+02 -.634E+01   -.858E+00 -.204E+01 0.612E+00   0.231E-02 0.106E-02 0.435E-02
   -.666E+02 -.697E+02 0.763E+01   0.664E+02 0.708E+02 -.805E+01   -.410E+00 -.310E+00 -.140E+01   -.238E-02 -.135E-02 -.413E-02
   0.526E+01 -.193E+02 0.726E+02   -.542E+01 0.195E+02 -.734E+02   0.238E+01 0.634E+00 -.994E+00   0.139E-03 0.498E-02 -.895E-03
   0.412E+02 -.567E+00 -.478E+02   -.422E+02 0.151E+01 0.492E+02   0.600E+00 0.755E+00 -.335E+00   -.573E-04 0.478E-02 -.425E-02
   -.836E+02 -.239E+02 0.170E+02   0.855E+02 0.246E+02 -.178E+02   0.975E+00 -.158E+01 0.819E+00   -.716E-02 -.457E-02 0.356E-02
 -----------------------------------------------------------------------------------------------
   -.441E+01 -.264E+01 -.446E+00   -.426E-13 -.888E-13 -.568E-13   0.441E+01 0.265E+01 0.455E+00   -.898E-03 -.829E-02 -.613E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.78675      4.04799      6.07974        -0.252349      0.792828      2.542518
      3.58284      3.21125      0.11675        -0.904288     -0.327961     -0.233917
      2.35405      1.07142      4.80365        -0.322242      0.492018      0.859712
      3.14041      0.72270      2.33099        -1.211090      1.225465     -0.538896
      3.23483      3.14359      3.48844        -1.216275     -0.699262     -1.897002
      5.66075      1.67058      4.98264        -1.463863      0.762271     -0.108938
      5.44758      1.84400      1.64178        -1.073201      0.136832      2.051901
      0.36153      0.27836      3.33583         1.441357     -1.318248     -2.567842
      1.79964      4.45416      5.18716         0.561879     -0.191025      0.549547
      0.37992      0.00051      6.45897         0.562533     -0.493222      1.755956
      1.88129      4.78394      1.84820        -0.193991      0.529206      1.146530
      3.71617      0.13597      0.16093        -0.106980     -3.399975     -0.962488
      0.00352      3.56482      3.46882        -0.583301      0.880348     -1.816477
      4.89446      4.95135      2.10520         2.212490      0.849954     -1.886799
      4.36492      5.50949      4.33464        -0.337253      1.700188      1.067990
      1.18236      2.45978      0.80574         2.889546     -0.935583      0.041909
 -----------------------------------------------------------------------------------
    total drift:                                0.002973      0.003833      0.003701


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.49659076 eV

  energy  without entropy=     -175.52785282  energy(sigma->0) =     -175.50701145
 
 d Force =-0.1275774E-01[-0.252E-01,-0.349E-03]  d Energy =-0.1291436E-01 0.157E-03
 d Force =-0.3133292E+01[-0.329E+01,-0.297E+01]  d Ewald  =-0.3133314E+01 0.224E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.496591  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.782114 eV

  maximum distance moved by ions :      0.27E-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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time    3.21: real time    3.22


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: 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) : 0.1240669E-01  ( 0.8585863E-04)
 number of electron     112.0000022 magnetization 
 augmentation part       25.2680974 magnetization 

 Broyden mixing:
  rms(total) = 0.44763E-02    rms(broyden)= 0.44610E-02
  rms(prec ) = 0.66615E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6493.09737722
  -Hartree energ DENC   =      -987.58213164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.84642193
  PAW double counting   =     15444.28501381   -14591.51283379
  entropy T*S    EENTRO =         0.03841187
  eigenvalues    EBANDS =      -257.10001386
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.48422229 eV

  energy without entropy =     -175.52263416  energy(sigma->0) =     -175.49702625


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




----------------------------------------- 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
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3669631E-04  (-0.9891762E-04)
 number of electron     112.0000022 magnetization 
 augmentation part       25.2680974 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6493.09737722
  -Hartree energ DENC   =      -987.55716058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.84754374
  PAW double counting   =     15444.74398796   -14591.97177492
  entropy T*S    EENTRO =         0.03839264
  eigenvalues    EBANDS =      -257.12391358
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.48425899 eV

  energy without entropy =     -175.52265162  energy(sigma->0) =     -175.49705653


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




 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 -36.3912       2 -36.8002       3 -36.4107       4 -36.3159       5 -34.0118
       6 -33.7981       7 -33.6638       8 -33.8847       9 -34.6246      10 -34.7256
      11 -34.9747      12 -34.8340      13 -38.7510      14 -38.9344      15 -38.5577
      16 -38.5206
 
 
 
 E-fermi :   6.6620     XC(G=0): -12.6480     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0730      2.00000
      2     -24.5591      2.00000
      3     -24.5090      2.00000
      4     -24.3933      2.00000
      5     -24.3605      2.00000
      6     -24.3084      2.00000
      7     -24.2220      2.00000
      8     -24.1776      2.00000
      9     -24.1300      2.00000
     10     -24.0214      2.00000
     11     -23.7031      2.00000
     12     -23.4612      2.00000
     13      -1.3948      2.00000
     14       1.1053      2.00000
     15       1.4913      2.00000
     16       1.5089      2.00000
     17       1.7288      2.00000
     18       1.9057      2.00000
     19       2.0245      2.00000
     20       2.1415      2.00000
     21       2.2534      2.00000
     22       2.3432      2.00000
     23       2.3653      2.00000
     24       2.6221      2.00000
     25       2.7168      2.00000
     26       2.8366      2.00000
     27       2.9676      2.00000
     28       3.0458      2.00000
     29       3.1379      2.00000
     30       3.2319      2.00000
     31       3.3875      2.00000
     32       3.5762      2.00000
     33       3.6755      2.00000
     34       3.7045      2.00000
     35       3.7731      2.00000
     36       3.8005      2.00000
     37       3.9894      2.00000
     38       4.1016      2.00000
     39       4.2287      2.00000
     40       4.3436      2.00000
     41       4.3568      2.00000
     42       4.4954      2.00000
     43       4.7520      2.00000
     44       4.8241      2.00000
     45       4.9141      2.00000
     46       4.9884      2.00000
     47       5.2111      2.00000
     48       5.2597      2.00000
     49       5.2957      2.00000
     50       5.4305      2.00000
     51       5.5994      2.00000
     52       5.7346      2.00000
     53       5.8340      2.00000
     54       6.1639      2.00000
     55       6.4128      2.01288
     56       6.4830      2.05675
     57       6.7638     -0.00112
     58       6.7995     -0.06843
     59       7.0432     -0.00007
     60       7.3218     -0.00000
     61       7.3545     -0.00000
     62       7.4030     -0.00000
     63       7.5946     -0.00000
     64       7.8809     -0.00000
     65       7.9867     -0.00000
     66       8.0376     -0.00000
     67       8.1053     -0.00000
     68       8.1745     -0.00000
     69       8.4988     -0.00000
     70       8.5691     -0.00000
     71       8.6746     -0.00000
     72       8.7706     -0.00000
     73       8.8799     -0.00000
     74       8.9630     -0.00000
     75       9.1736     -0.00000
     76       9.2326     -0.00000
     77       9.3872     -0.00000
     78       9.4075     -0.00000
     79       9.6044     -0.00000
     80       9.7002     -0.00000
     81       9.7595     -0.00000
     82       9.8335     -0.00000
     83       9.9833      0.00000
     84      10.0191      0.00000
     85      10.2688      0.00000
     86      10.3689      0.00000
     87      10.4213      0.00000
     88      10.5003      0.00000
     89      10.6451      0.00000
     90      10.6818      0.00000
     91      10.8368      0.00000
     92      10.8913      0.00000
     93      10.9881      0.00000
     94      11.0091      0.00000
     95      11.2385      0.00000
     96      11.3934      0.00000
     97      11.4218      0.00000
     98      11.7048      0.00000
     99      11.9673      0.00000
    100      12.1741      0.00000
    101      12.3682      0.00000
    102      12.4985      0.00000
    103      12.6283      0.00000
    104      12.7914      0.00000
    105      13.4086      0.00000
    106      14.7136      0.00000
    107      15.0849      0.00000
    108      15.6555      0.00000
    109      15.7430      0.00000
    110      16.4112      0.00000
    111      16.7826      0.00000
    112      16.9608      0.00000
    113      17.4311      0.00000
    114      17.5427      0.00000
    115      17.7793      0.00000
    116      18.0088      0.00000
    117      18.2279      0.00000
    118      18.5067      0.00000
    119      18.7716      0.00000
    120      19.0008      0.00000
    121      19.1267      0.00000
    122      19.2839      0.00000
    123      19.6243      0.00000
    124      19.8316      0.00000
    125      19.9746      0.00000
    126      20.1756      0.00000
    127      20.2701      0.00000
    128      20.3138      0.00000
    129      20.3929      0.00000
    130      20.4243      0.00000
    131      20.6082      0.00000
    132      20.9359      0.00000
    133      21.2873      0.00000
    134      21.5363      0.00000
    135      21.8346      0.00000
    136      21.9067      0.00000
    137      22.0519      0.00000
    138      22.1340      0.00000
    139      22.3554      0.00000
    140      22.5860      0.00000
    141      22.6808      0.00000
    142      22.8419      0.00000
    143      23.0798      0.00000
    144      23.2362      0.00000
    145      23.2724      0.00000
    146      23.6049      0.00000
    147      23.8291      0.00000
    148      24.0299      0.00000
    149      24.1663      0.00000
    150      24.3634      0.00000
    151      24.4983      0.00000
    152      24.8647      0.00000
    153      25.0486      0.00000
    154      25.1382      0.00000
    155      25.3490      0.00000
    156      25.4730      0.00000
    157      25.6941      0.00000
    158      25.9434      0.00000
    159      26.1693      0.00000
    160      26.2837      0.00000
    161      26.5937      0.00000
    162      26.8844      0.00000
    163      27.0140      0.00000
    164      27.2324      0.00000
    165      27.4788      0.00000
    166      27.6492      0.00000
    167      27.8278      0.00000
    168      28.1797      0.00000
    169      28.2785      0.00000
    170      28.4089      0.00000
    171      28.5167      0.00000
    172      28.6604      0.00000
    173      28.7597      0.00000
    174      28.8354      0.00000
    175      29.3192      0.00000
    176      29.3714      0.00000
    177      29.6143      0.00000
    178      29.9864      0.00000
    179      30.2545      0.00000
    180      30.4257      0.00000
    181      30.6189      0.00000
    182      30.8108      0.00000
    183      30.9284      0.00000
    184      31.1816      0.00000
    185      31.3453      0.00000
    186      31.3842      0.00000
    187      31.5843      0.00000
    188      31.7025      0.00000
    189      31.9726      0.00000
    190      32.1435      0.00000
    191      32.3839      0.00000
    192      32.4994      0.00000
    193      32.7166      0.00000
    194      32.9157      0.00000
    195      33.0921      0.00000
    196      33.1816      0.00000
    197      33.2838      0.00000
    198      33.4796      0.00000
    199      33.5718      0.00000
    200      33.7025      0.00000
    201      33.7792      0.00000
    202      33.8773      0.00000
    203      34.0817      0.00000
    204      34.1560      0.00000
    205      34.3063      0.00000
    206      34.4350      0.00000
    207      34.4736      0.00000
    208      34.5563      0.00000
    209      34.6941      0.00000
    210      34.7716      0.00000
    211      34.9022      0.00000
    212      35.1432      0.00000
    213      35.2215      0.00000
    214      35.3311      0.00000
    215      35.7137      0.00000
    216      35.7802      0.00000
    217      35.8862      0.00000
    218      36.0371      0.00000
    219      36.1635      0.00000
    220      36.4203      0.00000
    221      36.5982      0.00000
    222      36.7230      0.00000
    223      36.9663      0.00000
    224      37.0260      0.00000
    225      37.1683      0.00000
    226      37.3765      0.00000
    227      37.6043      0.00000
    228      37.6841      0.00000
    229      37.7722      0.00000
    230      37.9197      0.00000
    231      38.0882      0.00000
    232      38.2565      0.00000
    233      38.5431      0.00000
    234      38.6132      0.00000
    235      38.7093      0.00000
    236      38.7944      0.00000
    237      38.9350      0.00000
    238      38.9858      0.00000
    239      39.1332      0.00000
    240      39.3287      0.00000
    241      39.4473      0.00000
    242      39.5567      0.00000
    243      39.6786      0.00000
    244      39.8209      0.00000
    245      39.8829      0.00000
    246      40.1136      0.00000
    247      40.2725      0.00000
    248      40.4309      0.00000
    249      40.4751      0.00000
    250      40.5777      0.00000
    251      40.6878      0.00000
    252      40.8519      0.00000
    253      41.0492      0.00000
    254      41.1125      0.00000
    255      41.1409      0.00000
    256      41.3671      0.00000
    257      41.4461      0.00000
    258      41.5227      0.00000
    259      41.5245      0.00000
    260      41.6194      0.00000
    261      41.6745      0.00000
    262      41.7287      0.00000
    263      41.7894      0.00000
    264      41.8159      0.00000
    265      41.8578      0.00000
    266      41.8725      0.00000
    267      41.8990      0.00000
    268      41.9137      0.00000
    269      41.9238      0.00000
    270      41.9463      0.00000
    271      41.9641      0.00000
    272      41.9968      0.00000
    273      41.9983      0.00000
    274      42.0322      0.00000
    275      42.0895      0.00000
    276      42.0990      0.00000
    277      42.1170      0.00000
    278      42.1574      0.00000
    279      42.1803      0.00000
    280      42.1985      0.00000
    281      42.2157      0.00000
    282      42.2664      0.00000
    283      42.2984      0.00000
    284      42.3077      0.00000
    285      42.3286      0.00000
    286      42.3477      0.00000
    287      42.4493      0.00000
    288      42.5216      0.00000
    289      42.5380      0.00000
    290      42.6233      0.00000
    291      42.7593      0.00000
    292      42.9102      0.00000
    293      43.1380      0.00000
    294      43.2831      0.00000
    295      43.4461      0.00000
    296      43.5759      0.00000
    297      43.6643      0.00000
    298      43.8424      0.00000
    299      43.9520      0.00000
    300      44.2064      0.00000
    301      44.3967      0.00000
    302      44.4656      0.00000
    303      44.8050      0.00000
    304      44.9895      0.00000
    305      45.1615      0.00000
    306      45.2801      0.00000
    307      45.3195      0.00000
    308      45.4775      0.00000
    309      45.5579      0.00000
    310      45.9404      0.00000
    311      46.0282      0.00000
    312      46.1601      0.00000
    313      46.3542      0.00000
    314      46.4563      0.00000
    315      46.6567      0.00000
    316      46.8231      0.00000
    317      46.8589      0.00000
    318      46.9642      0.00000
    319      47.0873      0.00000
    320      47.1535      0.00000
    321      47.2456      0.00000
    322      47.3206      0.00000
    323      47.4446      0.00000
    324      47.4852      0.00000
    325      47.5387      0.00000
    326      47.5695      0.00000
    327      47.5957      0.00000
    328      47.6460      0.00000
    329      47.6931      0.00000
    330      47.7909      0.00000
    331      47.8736      0.00000
    332      47.9174      0.00000
    333      47.9874      0.00000
    334      48.0294      0.00000
    335      48.1880      0.00000
    336      48.2942      0.00000
    337      48.3838      0.00000
    338      48.4271      0.00000
    339      48.6644      0.00000
    340      48.7472      0.00000
    341      48.9567      0.00000
    342      49.1047      0.00000
    343      49.1548      0.00000
    344      49.4470      0.00000
    345      49.6091      0.00000
    346      49.8795      0.00000
    347      49.9926      0.00000
    348      50.0629      0.00000
    349      50.1604      0.00000
    350      50.2470      0.00000
    351      50.4490      0.00000
    352      50.6962      0.00000
    353      50.8221      0.00000
    354      50.8633      0.00000
    355      50.9091      0.00000
    356      51.2200      0.00000
    357      51.4478      0.00000
    358      51.6470      0.00000
    359      51.7760      0.00000
    360      51.8940      0.00000
    361      51.9409      0.00000
    362      52.1267      0.00000
    363      52.2058      0.00000
    364      52.4086      0.00000
    365      52.5103      0.00000
    366      52.7393      0.00000
    367      52.8155      0.00000
    368      53.0750      0.00000
    369      53.1417      0.00000
    370      53.3036      0.00000
    371      53.4422      0.00000
    372      53.6894      0.00000
    373      53.7955      0.00000
    374      53.8904      0.00000
    375      54.0126      0.00000
    376      54.0859      0.00000
    377      54.3050      0.00000
    378      54.3958      0.00000
    379      54.5939      0.00000
    380      54.6858      0.00000
    381      54.7138      0.00000
    382      54.7706      0.00000
    383      54.9791      0.00000
    384      55.2551      0.00000
    385      55.3058      0.00000
    386      55.4450      0.00000
    387      55.5496      0.00000
    388      55.6606      0.00000
    389      55.7431      0.00000
    390      55.9233      0.00000
    391      56.1237      0.00000
    392      56.1720      0.00000
    393      56.3610      0.00000
    394      56.4867      0.00000
    395      56.6175      0.00000
    396      56.9160      0.00000
    397      56.9698      0.00000
    398      57.0553      0.00000
    399      57.2567      0.00000
    400      57.3876      0.00000
    401      57.4764      0.00000
    402      57.6182      0.00000
    403      57.7097      0.00000
    404      57.8152      0.00000
    405      58.1023      0.00000
    406      58.1604      0.00000
    407      58.2583      0.00000
    408      58.3558      0.00000
    409      58.5410      0.00000
    410      58.7359      0.00000
    411      58.8045      0.00000
    412      58.8713      0.00000
    413      59.0993      0.00000
    414      59.2470      0.00000
    415      59.4237      0.00000
    416      59.4749      0.00000
    417      59.6470      0.00000
    418      59.6934      0.00000
    419      59.8362      0.00000
    420      59.8795      0.00000
    421      60.0660      0.00000
    422      60.2879      0.00000
    423      60.3708      0.00000
    424      60.4930      0.00000
    425      60.6313      0.00000
    426      60.8916      0.00000
    427      61.1519      0.00000
    428      61.2393      0.00000
    429      61.2961      0.00000
    430      61.4036      0.00000
    431      61.5655      0.00000
    432      61.6467      0.00000
    433      61.7985      0.00000
    434      61.8473      0.00000
    435      61.9245      0.00000
    436      62.1140      0.00000
    437      62.2721      0.00000
    438      62.4400      0.00000
    439      62.4838      0.00000
    440      62.6315      0.00000
    441      62.6706      0.00000
    442      62.9288      0.00000
    443      62.9758      0.00000
    444      63.1231      0.00000
    445      63.2293      0.00000
    446      63.4300      0.00000
    447      63.6028      0.00000
    448      63.6980      0.00000
    449      63.8025      0.00000
    450      64.0517      0.00000
    451      64.0806      0.00000
    452      64.2597      0.00000
    453      64.3411      0.00000
    454      64.4704      0.00000
    455      64.6003      0.00000
    456      64.7436      0.00000
    457      64.8456      0.00000
    458      64.9560      0.00000
    459      65.0607      0.00000
    460      65.1163      0.00000
    461      65.1995      0.00000
    462      65.3441      0.00000
    463      65.5329      0.00000
    464      65.7658      0.00000
    465      65.8715      0.00000
    466      65.9390      0.00000
    467      66.0125      0.00000
    468      66.1782      0.00000
    469      66.3324      0.00000
    470      66.5215      0.00000
    471      66.5733      0.00000
    472      66.7362      0.00000
    473      67.0648      0.00000
    474      67.2951      0.00000
    475      67.3535      0.00000
    476      67.4662      0.00000
    477      67.8436      0.00000
    478      68.0734      0.00000
    479      68.3304      0.00000
    480      68.3728      0.00000
    481      68.7482      0.00000
    482      68.8241      0.00000
    483      69.0676      0.00000
    484      69.2391      0.00000
    485      69.3559      0.00000
    486      69.6224      0.00000
    487      69.7501      0.00000
    488      70.0554      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   0.010  -0.006  -0.029  -0.000  -7.409   0.010  -0.006
  0.010  -7.185  -0.007  -0.000   0.013   0.010  -7.411  -0.006
 -0.006  -0.007  -7.183  -0.000  -0.009  -0.006  -0.006  -7.409
 -0.029  -0.000  -0.000  -7.178  -0.003  -0.029  -0.000  -0.000
 -0.000   0.013  -0.009  -0.003  -7.196  -0.000   0.013  -0.009
 -7.409   0.010  -0.006  -0.029  -0.000  -7.624   0.010  -0.006
  0.010  -7.411  -0.006  -0.000   0.013   0.010  -7.626  -0.006
 -0.006  -0.006  -7.409  -0.000  -0.009  -0.006  -0.006  -7.625
 -0.029  -0.000  -0.000  -7.404  -0.003  -0.028  -0.000  -0.000
 -0.000   0.013  -0.009  -0.003  -7.422  -0.000   0.013  -0.009
 -0.002   0.015  -0.001  -0.000  -0.006  -0.002   0.015  -0.001
 -0.005   0.029  -0.001   0.001  -0.012  -0.005   0.029  -0.001
 -0.016   0.004   0.004   0.003   0.001  -0.016   0.004   0.004
  0.003  -0.004   0.007  -0.022   0.002   0.003  -0.004   0.007
 -0.010   0.003   0.015   0.008  -0.032  -0.010   0.003   0.015
 -0.021   0.003   0.006   0.003   0.003  -0.021   0.003   0.006
  0.003  -0.007   0.006  -0.028   0.003   0.003  -0.007   0.006
 -0.014   0.003   0.019   0.008  -0.040  -0.015   0.003   0.019
 total augmentation occupancy for first ion, spin component:           1
  2.296  -0.275  -0.087   0.224  -0.110  -3.427   0.298   0.060  -0.251   0.133   0.018  -0.008   0.030  -0.018   0.034  -0.001
 -0.275   2.170   0.002   0.167   0.069   0.295  -3.239  -0.003  -0.094  -0.143   0.018  -0.014  -0.041   0.031   0.013   0.002
 -0.087   0.002   2.360  -0.192   0.012   0.068  -0.009  -3.367   0.310  -0.020  -0.116   0.009   0.007   0.076   0.005  -0.000
  0.224   0.167  -0.192   2.293   0.027  -0.233  -0.097   0.302  -3.403  -0.046   0.104  -0.003   0.006   0.078  -0.023  -0.003
 -0.110   0.069   0.012   0.027   2.387   0.134  -0.151  -0.021  -0.063  -3.523   0.072  -0.003  -0.058  -0.010  -0.038   0.011
 -3.427   0.295   0.068  -0.233   0.134   5.537  -0.213  -0.178   0.075  -0.133   0.003   0.016  -0.013   0.013  -0.047  -0.005
  0.298  -3.239  -0.009  -0.097  -0.151  -0.213   5.251   0.061  -0.007   0.114  -0.069   0.033   0.020  -0.053   0.002  -0.000
  0.060  -0.003  -3.367   0.302  -0.021  -0.178   0.061   5.299  -0.441  -0.044  -0.010  -0.013  -0.023  -0.085  -0.016   0.004
 -0.251  -0.094   0.310  -3.403  -0.063   0.075  -0.007  -0.441   5.397  -0.053  -0.206   0.001   0.006  -0.068   0.014   0.004
  0.133  -0.143  -0.020  -0.046  -3.523  -0.133   0.114  -0.044  -0.053   5.566   0.005  -0.002   0.078  -0.005   0.017  -0.015
  0.018   0.018  -0.116   0.104   0.072   0.003  -0.069  -0.010  -0.206   0.005   2.232  -0.091  -0.044  -0.105   0.043   0.003
 -0.008  -0.014   0.009  -0.003  -0.003   0.016   0.033  -0.013   0.001  -0.002  -0.091   0.006   0.001  -0.001  -0.001  -0.000
  0.030  -0.041   0.007   0.006  -0.058  -0.013   0.020  -0.023   0.006   0.078  -0.044   0.001   0.295  -0.043  -0.038  -0.033
 -0.018   0.031   0.076   0.078  -0.010   0.013  -0.053  -0.085  -0.068  -0.005  -0.105  -0.001  -0.043   0.298   0.022   0.004
  0.034   0.013   0.005  -0.023  -0.038  -0.047   0.002  -0.016   0.014   0.017   0.043  -0.001  -0.038   0.022   0.294   0.005
 -0.001   0.002  -0.000  -0.003   0.011  -0.005  -0.000   0.004   0.004  -0.015   0.003  -0.000  -0.033   0.004   0.005   0.004
 -0.000  -0.005  -0.010  -0.002   0.001   0.003   0.007   0.013  -0.004   0.003   0.011   0.000   0.004  -0.034  -0.003  -0.000
  0.003  -0.003  -0.005  -0.001   0.016  -0.006   0.003   0.013   0.006  -0.026  -0.011   0.000   0.005  -0.002  -0.031  -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
 -----------------------------------------------------------------------------------------------
   -.283E+02 -.907E+02 -.242E+02   0.298E+02 0.906E+02 0.238E+02   -.175E+01 0.779E+00 0.283E+01   0.517E-01 0.596E-01 -.156E-02
   0.645E+02 -.464E+02 -.362E+01   -.658E+02 0.457E+02 0.386E+01   0.360E+00 0.546E+00 -.545E+00   -.162E-01 -.530E-03 0.329E-02
   -.597E+01 0.364E+02 -.653E+02   0.585E+01 -.373E+02 0.654E+02   -.286E+00 0.131E+01 0.102E+01   -.408E-02 -.491E-01 -.342E-01
   0.546E+02 0.589E+02 0.340E+02   -.566E+02 -.589E+02 -.306E+02   0.725E+00 0.114E+01 -.400E+01   -.140E-01 -.373E-01 0.235E-01
   0.778E+02 -.597E+02 0.287E+01   -.758E+02 0.606E+02 -.527E+01   -.310E+01 -.136E+01 0.566E+00   -.415E-01 -.411E-01 -.308E-01
   0.409E+02 -.785E+01 -.872E+02   -.457E+02 0.905E+01 0.895E+02   0.328E+01 -.382E+00 -.231E+01   0.292E-01 -.868E-01 -.205E-01
   0.261E+02 -.190E+01 0.576E+02   -.293E+02 0.174E+01 -.563E+02   0.224E+01 0.323E+00 0.765E+00   -.285E-02 -.102E+00 0.480E-01
   -.130E+03 0.160E+03 0.561E+02   0.132E+03 -.164E+03 -.604E+02   -.423E+00 0.276E+01 0.166E+01   0.698E-01 -.342E-01 -.969E-02
   0.271E+01 -.418E+02 -.394E+02   -.243E+01 0.419E+02 0.408E+02   0.525E+00 -.465E+00 -.753E+00   -.183E-01 0.435E-01 -.202E-01
   -.540E+02 0.761E+02 -.308E+02   0.542E+02 -.757E+02 0.311E+02   0.339E+00 -.895E+00 0.136E+01   0.182E-01 -.130E-01 0.259E-02
   0.738E+01 -.268E+02 0.457E+02   -.729E+01 0.260E+02 -.455E+02   -.444E+00 0.126E+01 0.904E+00   -.456E-02 0.507E-01 0.195E-01
   0.439E+02 0.561E+02 0.711E+01   -.431E+02 -.574E+02 -.897E+01   -.753E+00 -.206E+01 0.623E+00   -.213E-01 -.912E-02 0.175E-01
   -.666E+02 -.716E+02 0.712E+01   0.664E+02 0.728E+02 -.756E+01   -.415E+00 -.208E+00 -.145E+01   0.157E-01 0.221E-01 -.102E-01
   0.404E+01 -.199E+02 0.720E+02   -.409E+01 0.200E+02 -.730E+02   0.240E+01 0.676E+00 -.954E+00   -.257E-02 0.570E-01 0.179E-01
   0.415E+02 0.115E+01 -.498E+02   -.425E+02 -.256E+00 0.515E+02   0.610E+00 0.642E+00 -.284E+00   -.211E-01 0.404E-01 -.317E-01
   -.826E+02 -.245E+02 0.177E+02   0.845E+02 0.253E+02 -.184E+02   0.971E+00 -.151E+01 0.731E+00   -.108E-01 -.348E-01 0.159E-01
 -----------------------------------------------------------------------------------------------
   -.430E+01 -.242E+01 -.142E+00   -.142E-13 -.107E-12 0.178E-13   0.427E+01 0.256E+01 0.153E+00   0.274E-01 -.134E+00 -.108E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.78264      4.04821      6.09083        -0.263614      0.816737      2.397201
      3.58034      3.20206      0.12406        -1.001631     -0.180017     -0.303335
      2.35996      1.08587      4.79602        -0.401776      0.403486      1.057350
      3.14549      0.72373      2.33187        -1.330955      1.202784     -0.552962
      3.23617      3.13693      3.48391        -1.198423     -0.507412     -1.871536
      5.65862      1.66781      4.98384        -1.437376      0.729667     -0.035832
      5.44742      1.84503      1.63103        -0.988332      0.065721      2.146552
      0.35867      0.28582      3.33391         1.461011     -1.345694     -2.564319
      1.79305      4.45505      5.18375         0.782212     -0.289863      0.603575
      0.38313      0.00066      0.00173         0.577273     -0.511423      1.648566
      1.89019      4.78655      1.84991        -0.361060      0.458914      1.166282
      3.70639      0.13844      0.16814         0.010057     -3.439800     -1.221545
      0.00264      3.55806      3.47254        -0.630560      1.020386     -1.901153
      4.89357      4.94677      2.10328         2.348392      0.824988     -1.954151
      4.36481      5.51459      4.32082        -0.396861      1.579098      1.392458
      1.18805      2.45709      0.80894         2.833630     -0.821741     -0.007420
 -----------------------------------------------------------------------------------
    total drift:                                0.001987      0.005831     -0.000270


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.48425899 eV

  energy  without entropy=     -175.52265162  energy(sigma->0) =     -175.49705653
 
 d Force =-0.1235196E-01[-0.242E-01,-0.507E-03]  d Energy =-0.1233177E-01-0.202E-04
 d Force =-0.2953308E+01[-0.311E+01,-0.279E+01]  d Ewald  =-0.2953310E+01 0.230E-05


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.484259  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.769782 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    0.09
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time    2.76: real time    2.77


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.22: 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) : 0.1046154E-01  ( 0.8443821E-04)
 number of electron     111.9999995 magnetization 
 augmentation part       25.2666409 magnetization 

 Broyden mixing:
  rms(total) = 0.50096E-02    rms(broyden)= 0.49915E-02
  rms(prec ) = 0.69383E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.34070630
  -Hartree energ DENC   =      -990.41131539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.82724450
  PAW double counting   =     15443.82617241   -14591.08276775
  entropy T*S    EENTRO =         0.04327462
  eigenvalues    EBANDS =      -257.01230430
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.47376076 eV

  energy without entropy =     -175.51703537  energy(sigma->0) =     -175.48818563


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




----------------------------------------- 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    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6485652E-04  (-0.1444809E-03)
 number of electron     111.9999995 magnetization 
 augmentation part       25.2658189 magnetization 

 Broyden mixing:
  rms(total) = 0.35600E-02    rms(broyden)= 0.35548E-02
  rms(prec ) = 0.59406E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9867
  0.9867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.34070630
  -Hartree energ DENC   =      -990.41201840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.82839870
  PAW double counting   =     15443.36460580   -14590.62042571
  entropy T*S    EENTRO =         0.04302818
  eigenvalues    EBANDS =      -257.01104095
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.47382561 eV

  energy without entropy =     -175.51685379  energy(sigma->0) =     -175.48816834


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




----------------------------------------- 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    0.32: 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  :   775
 total energy-change (2. order) : 0.5670541E-05  (-0.4457440E-05)
 number of electron     111.9999995 magnetization 
 augmentation part       25.2658189 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6490.34070630
  -Hartree energ DENC   =      -990.40779537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.82848151
  PAW double counting   =     15443.48424936   -14590.73945960
  entropy T*S    EENTRO =         0.04313734
  eigenvalues    EBANDS =      -257.01589433
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.47381994 eV

  energy without entropy =     -175.51695728  energy(sigma->0) =     -175.48819906


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




 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 -36.4006       2 -36.8016       3 -36.4139       4 -36.3284       5 -34.0044
       6 -33.7952       7 -33.6530       8 -33.8738       9 -34.6465      10 -34.7273
      11 -34.9834      12 -34.8363      13 -38.7561      14 -38.9307      15 -38.5660
      16 -38.5274
 
 
 
 E-fermi :   6.6535     XC(G=0): -12.6484     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0716      2.00000
      2     -24.5484      2.00000
      3     -24.5052      2.00000
      4     -24.3839      2.00000
      5     -24.3590      2.00000
      6     -24.3042      2.00000
      7     -24.2161      2.00000
      8     -24.1712      2.00000
      9     -24.1246      2.00000
     10     -24.0151      2.00000
     11     -23.6911      2.00000
     12     -23.4498      2.00000
     13      -1.3929      2.00000
     14       1.1067      2.00000
     15       1.4898      2.00000
     16       1.5136      2.00000
     17       1.7291      2.00000
     18       1.8997      2.00000
     19       2.0298      2.00000
     20       2.1412      2.00000
     21       2.2472      2.00000
     22       2.3464      2.00000
     23       2.3653      2.00000
     24       2.6176      2.00000
     25       2.7119      2.00000
     26       2.8317      2.00000
     27       2.9627      2.00000
     28       3.0520      2.00000
     29       3.1395      2.00000
     30       3.2364      2.00000
     31       3.3839      2.00000
     32       3.5861      2.00000
     33       3.6751      2.00000
     34       3.7112      2.00000
     35       3.7588      2.00000
     36       3.7997      2.00000
     37       3.9810      2.00000
     38       4.0985      2.00000
     39       4.2330      2.00000
     40       4.3354      2.00000
     41       4.3479      2.00000
     42       4.4846      2.00000
     43       4.7570      2.00000
     44       4.8275      2.00000
     45       4.9044      2.00000
     46       4.9880      2.00000
     47       5.2132      2.00000
     48       5.2627      2.00000
     49       5.2979      2.00000
     50       5.4410      2.00000
     51       5.5956      2.00000
     52       5.7273      2.00000
     53       5.8227      2.00000
     54       6.1744      2.00000
     55       6.4122      2.01598
     56       6.4988      2.06996
     57       6.7597     -0.01552
     58       6.7965     -0.07040
     59       7.0519     -0.00003
     60       7.3265     -0.00000
     61       7.3562     -0.00000
     62       7.3985     -0.00000
     63       7.6003     -0.00000
     64       7.8961     -0.00000
     65       7.9905     -0.00000
     66       8.0316     -0.00000
     67       8.0817     -0.00000
     68       8.1648     -0.00000
     69       8.4859     -0.00000
     70       8.5595     -0.00000
     71       8.6708     -0.00000
     72       8.7779     -0.00000
     73       8.8791     -0.00000
     74       8.9617     -0.00000
     75       9.1671     -0.00000
     76       9.2311     -0.00000
     77       9.3862     -0.00000
     78       9.4081     -0.00000
     79       9.6088     -0.00000
     80       9.7052     -0.00000
     81       9.7482     -0.00000
     82       9.8381     -0.00000
     83       9.9865      0.00000
     84      10.0169      0.00000
     85      10.2535      0.00000
     86      10.3780      0.00000
     87      10.4323      0.00000
     88      10.4925      0.00000
     89      10.6491      0.00000
     90      10.6913      0.00000
     91      10.8325      0.00000
     92      10.9014      0.00000
     93      10.9920      0.00000
     94      11.0099      0.00000
     95      11.2402      0.00000
     96      11.4070      0.00000
     97      11.4235      0.00000
     98      11.6948      0.00000
     99      11.9514      0.00000
    100      12.1760      0.00000
    101      12.3860      0.00000
    102      12.5030      0.00000
    103      12.6384      0.00000
    104      12.7864      0.00000
    105      13.3970      0.00000
    106      14.7346      0.00000
    107      15.0953      0.00000
    108      15.6421      0.00000
    109      15.7386      0.00000
    110      16.4097      0.00000
    111      16.7760      0.00000
    112      16.9601      0.00000
    113      17.4310      0.00000
    114      17.5394      0.00000
    115      17.7706      0.00000
    116      17.9961      0.00000
    117      18.2279      0.00000
    118      18.4986      0.00000
    119      18.7835      0.00000
    120      19.0065      0.00000
    121      19.1344      0.00000
    122      19.2921      0.00000
    123      19.6131      0.00000
    124      19.8349      0.00000
    125      19.9651      0.00000
    126      20.1763      0.00000
    127      20.2681      0.00000
    128      20.3103      0.00000
    129      20.3734      0.00000
    130      20.4011      0.00000
    131      20.5967      0.00000
    132      20.9383      0.00000
    133      21.2805      0.00000
    134      21.5188      0.00000
    135      21.8112      0.00000
    136      21.9054      0.00000
    137      22.0535      0.00000
    138      22.1309      0.00000
    139      22.3319      0.00000
    140      22.5810      0.00000
    141      22.6729      0.00000
    142      22.8475      0.00000
    143      23.0908      0.00000
    144      23.2275      0.00000
    145      23.3147      0.00000
    146      23.6236      0.00000
    147      23.8270      0.00000
    148      24.0257      0.00000
    149      24.1520      0.00000
    150      24.3615      0.00000
    151      24.4679      0.00000
    152      24.8653      0.00000
    153      25.0560      0.00000
    154      25.1288      0.00000
    155      25.3409      0.00000
    156      25.4667      0.00000
    157      25.6865      0.00000
    158      25.9620      0.00000
    159      26.1664      0.00000
    160      26.2870      0.00000
    161      26.5828      0.00000
    162      26.9037      0.00000
    163      27.0225      0.00000
    164      27.2376      0.00000
    165      27.4897      0.00000
    166      27.6387      0.00000
    167      27.7928      0.00000
    168      28.1648      0.00000
    169      28.3028      0.00000
    170      28.4034      0.00000
    171      28.5191      0.00000
    172      28.6356      0.00000
    173      28.7613      0.00000
    174      28.8267      0.00000
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    274      42.0281      0.00000
    275      42.0849      0.00000
    276      42.0958      0.00000
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    333      48.0008      0.00000
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    423      60.3552      0.00000
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    427      61.1558      0.00000
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    429      61.3090      0.00000
    430      61.4287      0.00000
    431      61.5313      0.00000
    432      61.6605      0.00000
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    436      62.1279      0.00000
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    440      62.6184      0.00000
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    442      62.9530      0.00000
    443      62.9779      0.00000
    444      63.1120      0.00000
    445      63.2224      0.00000
    446      63.4119      0.00000
    447      63.6151      0.00000
    448      63.6939      0.00000
    449      63.7986      0.00000
    450      64.0404      0.00000
    451      64.0861      0.00000
    452      64.2758      0.00000
    453      64.3475      0.00000
    454      64.4776      0.00000
    455      64.6089      0.00000
    456      64.7500      0.00000
    457      64.8614      0.00000
    458      64.9296      0.00000
    459      65.0748      0.00000
    460      65.1209      0.00000
    461      65.1927      0.00000
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    467      66.0108      0.00000
    468      66.1752      0.00000
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    470      66.5187      0.00000
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    473      67.0608      0.00000
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    477      67.8190      0.00000
    478      68.0620      0.00000
    479      68.3038      0.00000
    480      68.3676      0.00000
    481      68.7392      0.00000
    482      68.8391      0.00000
    483      69.0936      0.00000
    484      69.2480      0.00000
    485      69.3983      0.00000
    486      69.6328      0.00000
    487      69.7242      0.00000
    488      70.0808      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
 -7.186   0.010  -0.006  -0.030  -0.000  -7.411   0.010  -0.006
  0.010  -7.188  -0.007  -0.000   0.014   0.010  -7.413  -0.007
 -0.006  -0.007  -7.186  -0.000  -0.009  -0.006  -0.007  -7.412
 -0.030  -0.000  -0.000  -7.182  -0.002  -0.029  -0.001   0.000
 -0.000   0.014  -0.009  -0.002  -7.199  -0.000   0.014  -0.009
 -7.411   0.010  -0.006  -0.029  -0.000  -7.627   0.010  -0.006
  0.010  -7.413  -0.007  -0.001   0.014   0.010  -7.629  -0.007
 -0.006  -0.007  -7.412   0.000  -0.009  -0.006  -0.007  -7.628
 -0.029  -0.001   0.000  -7.408  -0.002  -0.029  -0.001   0.000
 -0.000   0.014  -0.009  -0.002  -7.424  -0.000   0.014  -0.009
 -0.002   0.015  -0.001  -0.001  -0.005  -0.002   0.015  -0.001
 -0.005   0.030  -0.001  -0.000  -0.011  -0.004   0.031  -0.001
 -0.017   0.007   0.004   0.003   0.001  -0.017   0.006   0.004
  0.003  -0.004   0.011  -0.023   0.002   0.003  -0.004   0.010
 -0.010   0.003   0.015   0.011  -0.032  -0.011   0.003   0.015
 -0.022   0.006   0.006   0.003   0.003  -0.022   0.006   0.006
  0.003  -0.007   0.011  -0.029   0.002   0.003  -0.007   0.011
 -0.015   0.003   0.019   0.011  -0.041  -0.015   0.003   0.019
 total augmentation occupancy for first ion, spin component:           1
  2.268  -0.276  -0.101   0.216  -0.111  -3.387   0.304   0.077  -0.244   0.132   0.009  -0.007   0.030  -0.018   0.037  -0.000
 -0.276   2.141   0.000   0.168   0.068   0.300  -3.205  -0.004  -0.100  -0.138   0.022  -0.015  -0.046   0.031   0.012   0.002
 -0.101   0.000   2.337  -0.195   0.015   0.086  -0.011  -3.337   0.314  -0.022  -0.117   0.009   0.003   0.072   0.006   0.000
  0.216   0.168  -0.195   2.269   0.010  -0.226  -0.103   0.305  -3.371  -0.024   0.115  -0.003   0.005   0.079  -0.028  -0.002
 -0.111   0.068   0.015   0.010   2.352   0.133  -0.145  -0.023  -0.039  -3.480   0.071  -0.004  -0.059  -0.010  -0.040   0.011
 -3.387   0.300   0.086  -0.226   0.133   5.486  -0.224  -0.198   0.071  -0.131   0.016   0.016  -0.012   0.014  -0.051  -0.005
  0.304  -3.205  -0.011  -0.103  -0.145  -0.224   5.215   0.064   0.004   0.109  -0.068   0.035   0.028  -0.055   0.002  -0.000
  0.077  -0.004  -3.337   0.305  -0.023  -0.198   0.064   5.260  -0.446  -0.043  -0.009  -0.012  -0.021  -0.080  -0.018   0.004
 -0.244  -0.100   0.314  -3.371  -0.039   0.071   0.004  -0.446   5.353  -0.079  -0.222   0.000   0.006  -0.068   0.022   0.003
  0.132  -0.138  -0.022  -0.024  -3.480  -0.131   0.109  -0.043  -0.079   5.513   0.001  -0.000   0.079  -0.006   0.019  -0.015
  0.009   0.022  -0.117   0.115   0.071   0.016  -0.068  -0.009  -0.222   0.001   2.224  -0.091  -0.046  -0.102   0.045   0.003
 -0.007  -0.015   0.009  -0.003  -0.004   0.016   0.035  -0.012   0.000  -0.000  -0.091   0.006   0.001  -0.001  -0.000  -0.000
  0.030  -0.046   0.003   0.005  -0.059  -0.012   0.028  -0.021   0.006   0.079  -0.046   0.001   0.294  -0.043  -0.036  -0.033
 -0.018   0.031   0.072   0.079  -0.010   0.014  -0.055  -0.080  -0.068  -0.006  -0.102  -0.001  -0.043   0.297   0.021   0.004
  0.037   0.012   0.006  -0.028  -0.040  -0.051   0.002  -0.018   0.022   0.019   0.045  -0.000  -0.036   0.021   0.292   0.005
 -0.000   0.002   0.000  -0.002   0.011  -0.005  -0.000   0.004   0.003  -0.015   0.003  -0.000  -0.033   0.004   0.005   0.004
 -0.000  -0.005  -0.011  -0.002   0.001   0.003   0.007   0.015  -0.005   0.003   0.011   0.000   0.004  -0.034  -0.003  -0.000
  0.002  -0.002  -0.006  -0.001   0.017  -0.006   0.003   0.013   0.006  -0.026  -0.012   0.000   0.004  -0.002  -0.031  -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
 -----------------------------------------------------------------------------------------------
   -.281E+02 -.918E+02 -.216E+02   0.297E+02 0.918E+02 0.211E+02   -.182E+01 0.800E+00 0.279E+01   0.121E-01 0.110E-01 -.170E-03
   0.649E+02 -.485E+02 -.607E+00   -.663E+02 0.478E+02 0.821E+00   0.366E+00 0.626E+00 -.565E+00   -.374E-02 0.102E-01 0.241E-02
   -.373E+01 0.385E+02 -.663E+02   0.363E+01 -.396E+02 0.666E+02   -.379E+00 0.138E+01 0.967E+00   -.846E-02 -.109E-01 0.578E-03
   0.551E+02 0.606E+02 0.335E+02   -.572E+02 -.605E+02 -.299E+02   0.673E+00 0.109E+01 -.415E+01   -.408E-02 -.966E-02 -.478E-02
   0.773E+02 -.639E+02 0.302E+00   -.753E+02 0.651E+02 -.270E+01   -.310E+01 -.159E+01 0.570E+00   -.704E-02 0.265E-01 -.965E-02
   0.401E+02 -.749E+01 -.874E+02   -.449E+02 0.854E+01 0.898E+02   0.331E+01 -.368E+00 -.237E+01   0.185E-01 -.124E-01 -.419E-02
   0.241E+02 -.161E+01 0.564E+02   -.272E+02 0.134E+01 -.550E+02   0.215E+01 0.260E+00 0.777E+00   0.281E-01 -.101E-01 0.277E-02
   -.131E+03 0.162E+03 0.547E+02   0.133E+03 -.167E+03 -.589E+02   -.436E+00 0.276E+01 0.171E+01   -.122E-01 -.150E-01 -.131E-01
   0.189E+01 -.423E+02 -.391E+02   -.154E+01 0.424E+02 0.404E+02   0.626E+00 -.487E+00 -.686E+00   -.714E-02 0.718E-02 -.325E-03
   -.542E+02 0.767E+02 -.289E+02   0.544E+02 -.764E+02 0.292E+02   0.367E+00 -.888E+00 0.124E+01   -.121E-02 -.799E-02 0.243E-02
   0.885E+01 -.269E+02 0.453E+02   -.879E+01 0.261E+02 -.451E+02   -.582E+00 0.121E+01 0.927E+00   -.787E-02 0.315E-02 0.550E-03
   0.438E+02 0.578E+02 0.948E+01   -.430E+02 -.591E+02 -.116E+02   -.638E+00 -.208E+01 0.628E+00   0.258E-02 -.883E-02 0.908E-03
   -.665E+02 -.735E+02 0.638E+01   0.663E+02 0.747E+02 -.686E+01   -.413E+00 -.110E+00 -.149E+01   0.464E-02 0.967E-02 -.294E-02
   0.291E+01 -.204E+02 0.712E+02   -.286E+01 0.205E+02 -.723E+02   0.240E+01 0.711E+00 -.909E+00   0.102E-01 0.526E-02 0.335E-02
   0.417E+02 0.305E+01 -.517E+02   -.428E+02 -.212E+01 0.536E+02   0.609E+00 0.530E+00 -.239E+00   0.600E-02 -.339E-02 0.480E-03
   -.813E+02 -.252E+02 0.185E+02   0.831E+02 0.259E+02 -.192E+02   0.953E+00 -.143E+01 0.648E+00   -.930E-02 0.420E-02 0.456E-02
 -----------------------------------------------------------------------------------------------
   -.412E+01 -.241E+01 0.178E+00   -.142E-13 -.924E-13 0.000E+00   0.410E+01 0.242E+01 -.161E+00   0.210E-01 -.119E-02 -.171E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.77841      4.04876      6.10292        -0.262460      0.847845      2.231999
      3.57744      3.19278      0.13126        -1.081720     -0.044157     -0.348701
      2.36572      1.10051      4.78880        -0.485916      0.315304      1.245125
      3.15003      0.72525      2.33253        -1.439890      1.170149     -0.565099
      3.23700      3.13004      3.47857        -1.160384     -0.312857     -1.834580
      5.65587      1.66533      4.98503        -1.391613      0.671073      0.039262
      5.44685      1.84609      1.62114        -0.895041     -0.022961      2.223489
      0.35641      0.29273      3.33091         1.471765     -1.351083     -2.531297
      1.78661      4.45588      5.18046         0.973300     -0.365827      0.635015
      0.38647      0.00070      0.00751         0.591385     -0.532621      1.537019
      1.89903      4.78926      1.85188        -0.529951      0.395139      1.171880
      3.69659      0.14017      0.17510         0.126821     -3.473950     -1.473467
      0.00163      3.55149      3.47586        -0.661558      1.164483     -1.967337
      4.89318      4.94235      2.10094         2.463384      0.797824     -2.009403
      4.36462      5.52003      4.30726        -0.459785      1.458894      1.688004
      1.19435      2.45421      0.81215         2.744361     -0.711394     -0.042668
 -----------------------------------------------------------------------------------
    total drift:                                0.002699      0.005864     -0.000758


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.47381994 eV

  energy  without entropy=     -175.51695728  energy(sigma->0) =     -175.48819906
 
 d Force =-0.1040866E-01[-0.217E-01, 0.928E-03]  d Energy =-0.1043905E-01 0.304E-04
 d Force =-0.2756684E+01[-0.292E+01,-0.259E+01]  d Ewald  =-0.2756671E+01-0.132E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.473820  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.759343 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    0.09
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time    3.31: real time    3.33


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.30: real time    1.30
       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    1.34: real time    1.34

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.7433450E-02  ( 0.9328810E-04)
 number of electron     111.9999976 magnetization 
 augmentation part       25.2642877 magnetization 

 Broyden mixing:
  rms(total) = 0.40653E-02    rms(broyden)= 0.40407E-02
  rms(prec ) = 0.63834E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6487.79275982
  -Hartree energ DENC   =      -993.03201007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81447683
  PAW double counting   =     15442.50554215   -14589.78296915
  entropy T*S    EENTRO =         0.04290119
  eigenvalues    EBANDS =      -256.92375009
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46639216 eV

  energy without entropy =     -175.50929335  energy(sigma->0) =     -175.48069256


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




----------------------------------------- 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    0.38: 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) :-0.4904857E-04  (-0.1215995E-03)
 number of electron     111.9999976 magnetization 
 augmentation part       25.2648702 magnetization 

 Broyden mixing:
  rms(total) = 0.33737E-02    rms(broyden)= 0.33695E-02
  rms(prec ) = 0.71126E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6487.79275982
  -Hartree energ DENC   =      -993.00502237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81572330
  PAW double counting   =     15442.04402897   -14589.32349602
  entropy T*S    EENTRO =         0.04290090
  eigenvalues    EBANDS =      -256.94750003
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46644121 eV

  energy without entropy =     -175.50934211  energy(sigma->0) =     -175.48074151


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




----------------------------------------- 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    0.32: 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  :   769
 total energy-change (2. order) : 0.1393701E-04  (-0.3618851E-05)
 number of electron     111.9999976 magnetization 
 augmentation part       25.2648702 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6487.79275982
  -Hartree energ DENC   =      -993.01521959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81565330
  PAW double counting   =     15441.94190795   -14589.22139152
  entropy T*S    EENTRO =         0.04290932
  eigenvalues    EBANDS =      -256.93735079
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46642727 eV

  energy without entropy =     -175.50933660  energy(sigma->0) =     -175.48073038


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




 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 -36.4102       2 -36.8063       3 -36.4125       4 -36.3348       5 -33.9929
       6 -33.7944       7 -33.6461       8 -33.8670       9 -34.6672      10 -34.7286
      11 -34.9900      12 -34.8347      13 -38.7602      14 -38.9264      15 -38.5752
      16 -38.5395
 
 
 
 E-fermi :   6.6507     XC(G=0): -12.6488     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0677      2.00000
      2     -24.5409      2.00000
      3     -24.4981      2.00000
      4     -24.3711      2.00000
      5     -24.3582      2.00000
      6     -24.3008      2.00000
      7     -24.2105      2.00000
      8     -24.1677      2.00000
      9     -24.1223      2.00000
     10     -24.0114      2.00000
     11     -23.6832      2.00000
     12     -23.4439      2.00000
     13      -1.3911      2.00000
     14       1.1078      2.00000
     15       1.4868      2.00000
     16       1.5186      2.00000
     17       1.7290      2.00000
     18       1.8930      2.00000
     19       2.0346      2.00000
     20       2.1404      2.00000
     21       2.2409      2.00000
     22       2.3487      2.00000
     23       2.3654      2.00000
     24       2.6136      2.00000
     25       2.7077      2.00000
     26       2.8263      2.00000
     27       2.9555      2.00000
     28       3.0576      2.00000
     29       3.1427      2.00000
     30       3.2410      2.00000
     31       3.3806      2.00000
     32       3.5944      2.00000
     33       3.6736      2.00000
     34       3.7167      2.00000
     35       3.7468      2.00000
     36       3.8014      2.00000
     37       3.9726      2.00000
     38       4.0959      2.00000
     39       4.2388      2.00000
     40       4.3285      2.00000
     41       4.3396      2.00000
     42       4.4752      2.00000
     43       4.7596      2.00000
     44       4.8290      2.00000
     45       4.8976      2.00000
     46       4.9868      2.00000
     47       5.2147      2.00000
     48       5.2669      2.00000
     49       5.2999      2.00000
     50       5.4528      2.00000
     51       5.5932      2.00000
     52       5.7144      2.00000
     53       5.8157      2.00000
     54       6.1850      2.00000
     55       6.4094      2.01598
     56       6.5120      2.06897
     57       6.7564     -0.01421
     58       6.7955     -0.07073
     59       7.0605     -0.00002
     60       7.3290     -0.00000
     61       7.3575     -0.00000
     62       7.3962     -0.00000
     63       7.6082     -0.00000
     64       7.9113     -0.00000
     65       7.9897     -0.00000
     66       8.0266     -0.00000
     67       8.0594     -0.00000
     68       8.1609     -0.00000
     69       8.4708     -0.00000
     70       8.5515     -0.00000
     71       8.6674     -0.00000
     72       8.7848     -0.00000
     73       8.8789     -0.00000
     74       8.9611     -0.00000
     75       9.1606     -0.00000
     76       9.2294     -0.00000
     77       9.3840     -0.00000
     78       9.4090     -0.00000
     79       9.6125     -0.00000
     80       9.7061     -0.00000
     81       9.7396     -0.00000
     82       9.8422     -0.00000
     83       9.9824      0.00000
     84      10.0221      0.00000
     85      10.2381      0.00000
     86      10.3856      0.00000
     87      10.4405      0.00000
     88      10.4870      0.00000
     89      10.6528      0.00000
     90      10.7015      0.00000
     91      10.8283      0.00000
     92      10.9073      0.00000
     93      10.9996      0.00000
     94      11.0129      0.00000
     95      11.2415      0.00000
     96      11.4136      0.00000
     97      11.4364      0.00000
     98      11.6839      0.00000
     99      11.9350      0.00000
    100      12.1785      0.00000
    101      12.3997      0.00000
    102      12.5077      0.00000
    103      12.6477      0.00000
    104      12.7838      0.00000
    105      13.3848      0.00000
    106      14.7558      0.00000
    107      15.1054      0.00000
    108      15.6304      0.00000
    109      15.7358      0.00000
    110      16.4090      0.00000
    111      16.7683      0.00000
    112      16.9594      0.00000
    113      17.4301      0.00000
    114      17.5345      0.00000
    115      17.7609      0.00000
    116      17.9824      0.00000
    117      18.2282      0.00000
    118      18.4912      0.00000
    119      18.7990      0.00000
    120      19.0093      0.00000
    121      19.1404      0.00000
    122      19.3013      0.00000
    123      19.6041      0.00000
    124      19.8362      0.00000
    125      19.9581      0.00000
    126      20.1784      0.00000
    127      20.2689      0.00000
    128      20.3066      0.00000
    129      20.3568      0.00000
    130      20.3823      0.00000
    131      20.5896      0.00000
    132      20.9397      0.00000
    133      21.2738      0.00000
    134      21.5015      0.00000
    135      21.7889      0.00000
    136      21.9047      0.00000
    137      22.0537      0.00000
    138      22.1269      0.00000
    139      22.3074      0.00000
    140      22.5725      0.00000
    141      22.6681      0.00000
    142      22.8539      0.00000
    143      23.0973      0.00000
    144      23.2186      0.00000
    145      23.3603      0.00000
    146      23.6432      0.00000
    147      23.8232      0.00000
    148      24.0271      0.00000
    149      24.1400      0.00000
    150      24.3502      0.00000
    151      24.4481      0.00000
    152      24.8676      0.00000
    153      25.0612      0.00000
    154      25.1245      0.00000
    155      25.3207      0.00000
    156      25.4674      0.00000
    157      25.6777      0.00000
    158      25.9786      0.00000
    159      26.1660      0.00000
    160      26.2926      0.00000
    161      26.5702      0.00000
    162      26.9218      0.00000
    163      27.0300      0.00000
    164      27.2408      0.00000
    165      27.5008      0.00000
    166      27.6236      0.00000
    167      27.7642      0.00000
    168      28.1477      0.00000
    169      28.3246      0.00000
    170      28.3927      0.00000
    171      28.5213      0.00000
    172      28.6081      0.00000
    173      28.7675      0.00000
    174      28.8289      0.00000
    175      29.2811      0.00000
    176      29.3593      0.00000
    177      29.6376      0.00000
    178      30.0161      0.00000
    179      30.2806      0.00000
    180      30.4328      0.00000
    181      30.6303      0.00000
    182      30.8535      0.00000
    183      30.9149      0.00000
    184      31.1377      0.00000
    185      31.3549      0.00000
    186      31.3909      0.00000
    187      31.6359      0.00000
    188      31.7455      0.00000
    189      31.9848      0.00000
    190      32.1358      0.00000
    191      32.3916      0.00000
    192      32.5066      0.00000
    193      32.7227      0.00000
    194      32.9365      0.00000
    195      33.1015      0.00000
    196      33.1977      0.00000
    197      33.2751      0.00000
    198      33.4468      0.00000
    199      33.5848      0.00000
    200      33.7191      0.00000
    201      33.7566      0.00000
    202      33.8825      0.00000
    203      34.0738      0.00000
    204      34.1199      0.00000
    205      34.2841      0.00000
    206      34.4457      0.00000
    207      34.4695      0.00000
    208      34.5415      0.00000
    209      34.6899      0.00000
    210      34.7804      0.00000
    211      34.9232      0.00000
    212      35.1669      0.00000
    213      35.2135      0.00000
    214      35.3982      0.00000
    215      35.6988      0.00000
    216      35.7178      0.00000
    217      35.8576      0.00000
    218      36.0577      0.00000
    219      36.1205      0.00000
    220      36.4066      0.00000
    221      36.5803      0.00000
    222      36.7249      0.00000
    223      36.8949      0.00000
    224      37.0080      0.00000
    225      37.2108      0.00000
    226      37.4000      0.00000
    227      37.6151      0.00000
    228      37.6402      0.00000
    229      37.7852      0.00000
    230      37.8984      0.00000
    231      38.0801      0.00000
    232      38.2451      0.00000
    233      38.5138      0.00000
    234      38.5794      0.00000
    235      38.6901      0.00000
    236      38.8112      0.00000
    237      38.9634      0.00000
    238      39.0106      0.00000
    239      39.1518      0.00000
    240      39.2880      0.00000
    241      39.4068      0.00000
    242      39.5812      0.00000
    243      39.6892      0.00000
    244      39.8337      0.00000
    245      39.9133      0.00000
    246      40.1116      0.00000
    247      40.3181      0.00000
    248      40.3833      0.00000
    249      40.4858      0.00000
    250      40.5919      0.00000
    251      40.6660      0.00000
    252      40.8478      0.00000
    253      41.0539      0.00000
    254      41.1084      0.00000
    255      41.1559      0.00000
    256      41.3409      0.00000
    257      41.4445      0.00000
    258      41.5250      0.00000
    259      41.5383      0.00000
    260      41.6194      0.00000
    261      41.7027      0.00000
    262      41.7432      0.00000
    263      41.7774      0.00000
    264      41.8031      0.00000
    265      41.8575      0.00000
    266      41.8675      0.00000
    267      41.8938      0.00000
    268      41.9057      0.00000
    269      41.9198      0.00000
    270      41.9349      0.00000
    271      41.9673      0.00000
    272      41.9906      0.00000
    273      41.9953      0.00000
    274      42.0250      0.00000
    275      42.0805      0.00000
    276      42.0943      0.00000
    277      42.1106      0.00000
    278      42.1427      0.00000
    279      42.1675      0.00000
    280      42.1887      0.00000
    281      42.2147      0.00000
    282      42.2614      0.00000
    283      42.2906      0.00000
    284      42.2949      0.00000
    285      42.3186      0.00000
    286      42.3485      0.00000
    287      42.4334      0.00000
    288      42.5034      0.00000
    289      42.5800      0.00000
    290      42.6344      0.00000
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    292      42.9253      0.00000
    293      43.1460      0.00000
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    299      43.9504      0.00000
    300      44.2528      0.00000
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    305      45.1959      0.00000
    306      45.2434      0.00000
    307      45.3440      0.00000
    308      45.4641      0.00000
    309      45.5074      0.00000
    310      45.9408      0.00000
    311      46.0319      0.00000
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    314      46.4309      0.00000
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    316      46.8447      0.00000
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    318      46.9459      0.00000
    319      47.0652      0.00000
    320      47.1900      0.00000
    321      47.2412      0.00000
    322      47.3099      0.00000
    323      47.4056      0.00000
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    326      47.5631      0.00000
    327      47.6051      0.00000
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    329      47.7066      0.00000
    330      47.7821      0.00000
    331      47.8860      0.00000
    332      47.9021      0.00000
    333      48.0074      0.00000
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    335      48.1974      0.00000
    336      48.3260      0.00000
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    338      48.4196      0.00000
    339      48.5987      0.00000
    340      48.8233      0.00000
    341      48.9150      0.00000
    342      49.0466      0.00000
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    416      59.4765      0.00000
    417      59.6506      0.00000
    418      59.7037      0.00000
    419      59.8097      0.00000
    420      59.8477      0.00000
    421      60.0847      0.00000
    422      60.2491      0.00000
    423      60.3444      0.00000
    424      60.5159      0.00000
    425      60.6703      0.00000
    426      60.9200      0.00000
    427      61.1508      0.00000
    428      61.2351      0.00000
    429      61.3130      0.00000
    430      61.4464      0.00000
    431      61.5063      0.00000
    432      61.6714      0.00000
    433      61.7597      0.00000
    434      61.8278      0.00000
    435      61.9137      0.00000
    436      62.1499      0.00000
    437      62.2993      0.00000
    438      62.4287      0.00000
    439      62.5344      0.00000
    440      62.5979      0.00000
    441      62.6938      0.00000
    442      62.9718      0.00000
    443      62.9907      0.00000
    444      63.0998      0.00000
    445      63.2167      0.00000
    446      63.3905      0.00000
    447      63.6263      0.00000
    448      63.6877      0.00000
    449      63.7965      0.00000
    450      64.0213      0.00000
    451      64.1032      0.00000
    452      64.2832      0.00000
    453      64.3564      0.00000
    454      64.4818      0.00000
    455      64.6166      0.00000
    456      64.7582      0.00000
    457      64.8620      0.00000
    458      64.9074      0.00000
    459      65.0856      0.00000
    460      65.1303      0.00000
    461      65.1923      0.00000
    462      65.2785      0.00000
    463      65.5698      0.00000
    464      65.7866      0.00000
    465      65.8334      0.00000
    466      65.9293      0.00000
    467      66.0138      0.00000
    468      66.1728      0.00000
    469      66.3102      0.00000
    470      66.5046      0.00000
    471      66.5352      0.00000
    472      66.7239      0.00000
    473      67.0594      0.00000
    474      67.3097      0.00000
    475      67.4092      0.00000
    476      67.4353      0.00000
    477      67.7944      0.00000
    478      68.0500      0.00000
    479      68.2605      0.00000
    480      68.3513      0.00000
    481      68.7290      0.00000
    482      68.8469      0.00000
    483      69.0802      0.00000
    484      69.2448      0.00000
    485      69.4287      0.00000
    486      69.6407      0.00000
    487      69.7217      0.00000
    488      70.0758      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   0.011  -0.005  -0.030  -0.000  -7.414   0.011  -0.005
  0.011  -7.190  -0.008  -0.001   0.015   0.011  -7.415  -0.008
 -0.005  -0.008  -7.190   0.000  -0.008  -0.005  -0.008  -7.415
 -0.030  -0.001   0.000  -7.186  -0.002  -0.030  -0.001   0.000
 -0.000   0.015  -0.008  -0.002  -7.201  -0.000   0.015  -0.008
 -7.414   0.011  -0.005  -0.030  -0.000  -7.630   0.011  -0.005
  0.011  -7.415  -0.008  -0.001   0.015   0.011  -7.631  -0.008
 -0.005  -0.008  -7.415   0.000  -0.008  -0.005  -0.008  -7.631
 -0.030  -0.001   0.000  -7.412  -0.002  -0.030  -0.001   0.000
 -0.000   0.015  -0.008  -0.002  -7.427  -0.000   0.015  -0.008
 -0.001   0.016  -0.001  -0.001  -0.005  -0.001   0.016  -0.001
 -0.004   0.031  -0.000  -0.001  -0.010  -0.003   0.032  -0.000
 -0.018   0.009   0.004   0.002   0.001  -0.018   0.009   0.004
  0.002  -0.004   0.014  -0.024   0.002   0.002  -0.004   0.014
 -0.011   0.002   0.015   0.013  -0.033  -0.011   0.002   0.015
 -0.023   0.010   0.007   0.003   0.003  -0.023   0.010   0.007
  0.003  -0.007   0.016  -0.031   0.002   0.003  -0.007   0.016
 -0.015   0.003   0.019   0.015  -0.041  -0.016   0.003   0.020
 total augmentation occupancy for first ion, spin component:           1
  2.241  -0.277  -0.114   0.208  -0.112  -3.349   0.309   0.093  -0.238   0.131   0.000  -0.007   0.031  -0.018   0.040  -0.000
 -0.277   2.113  -0.002   0.168   0.065   0.304  -3.171  -0.005  -0.106  -0.130   0.025  -0.015  -0.052   0.031   0.012   0.002
 -0.114  -0.002   2.315  -0.197   0.018   0.103  -0.012  -3.309   0.317  -0.025  -0.117   0.008  -0.002   0.067   0.007   0.000
  0.208   0.168  -0.197   2.246  -0.006  -0.219  -0.109   0.307  -3.339  -0.001   0.127  -0.003   0.004   0.079  -0.035  -0.002
 -0.112   0.065   0.018  -0.006   2.319   0.132  -0.137  -0.025  -0.014  -3.438   0.071  -0.004  -0.059  -0.010  -0.042   0.011
 -3.349   0.304   0.103  -0.219   0.132   5.438  -0.234  -0.216   0.067  -0.129   0.028   0.016  -0.011   0.015  -0.054  -0.006
  0.309  -3.171  -0.012  -0.109  -0.137  -0.234   5.178   0.067   0.015   0.101  -0.066   0.036   0.037  -0.056   0.001   0.000
  0.093  -0.005  -3.309   0.307  -0.025  -0.216   0.067   5.223  -0.449  -0.042  -0.007  -0.012  -0.019  -0.074  -0.019   0.004
 -0.238  -0.106   0.317  -3.339  -0.014   0.067   0.015  -0.449   5.309  -0.107  -0.240  -0.000   0.007  -0.069   0.031   0.003
  0.131  -0.130  -0.025  -0.001  -3.438  -0.129   0.101  -0.042  -0.107   5.461  -0.003   0.001   0.081  -0.007   0.021  -0.015
  0.000   0.025  -0.117   0.127   0.071   0.028  -0.066  -0.007  -0.240  -0.003   2.215  -0.090  -0.047  -0.098   0.048   0.003
 -0.007  -0.015   0.008  -0.003  -0.004   0.016   0.036  -0.012  -0.000   0.001  -0.090   0.006   0.001  -0.001  -0.000  -0.000
  0.031  -0.052  -0.002   0.004  -0.059  -0.011   0.037  -0.019   0.007   0.081  -0.047   0.001   0.293  -0.043  -0.034  -0.033
 -0.018   0.031   0.067   0.079  -0.010   0.015  -0.056  -0.074  -0.069  -0.007  -0.098  -0.001  -0.043   0.297   0.020   0.004
  0.040   0.012   0.007  -0.035  -0.042  -0.054   0.001  -0.019   0.031   0.021   0.048  -0.000  -0.034   0.020   0.289   0.004
 -0.000   0.002   0.000  -0.002   0.011  -0.006   0.000   0.004   0.003  -0.015   0.003  -0.000  -0.033   0.004   0.004   0.004
 -0.000  -0.005  -0.011  -0.002   0.001   0.002   0.008   0.016  -0.006   0.002   0.011   0.000   0.004  -0.034  -0.002  -0.000
  0.002  -0.002  -0.006  -0.000   0.017  -0.006   0.002   0.013   0.006  -0.027  -0.012   0.000   0.004  -0.002  -0.031  -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
 -----------------------------------------------------------------------------------------------
   -.280E+02 -.928E+02 -.188E+02   0.297E+02 0.928E+02 0.181E+02   -.188E+01 0.819E+00 0.273E+01   0.635E-02 0.136E-02 -.254E-02
   0.652E+02 -.505E+02 0.249E+01   -.667E+02 0.499E+02 -.229E+01   0.383E+00 0.697E+00 -.567E+00   -.929E-02 -.767E-02 -.390E-02
   -.143E+01 0.407E+02 -.673E+02   0.132E+01 -.419E+02 0.678E+02   -.472E+00 0.145E+01 0.899E+00   -.896E-03 -.995E-03 -.170E-02
   0.555E+02 0.624E+02 0.330E+02   -.576E+02 -.623E+02 -.293E+02   0.614E+00 0.103E+01 -.428E+01   -.765E-02 0.191E-02 0.801E-02
   0.767E+02 -.681E+02 -.240E+01   -.747E+02 0.698E+02 0.301E-01   -.308E+01 -.182E+01 0.586E+00   -.150E-01 -.236E-01 0.804E-02
   0.392E+02 -.692E+01 -.875E+02   -.438E+02 0.788E+01 0.901E+02   0.333E+01 -.343E+00 -.243E+01   0.466E-02 -.100E-01 -.635E-02
   0.221E+02 -.123E+01 0.554E+02   -.250E+02 0.950E+00 -.540E+02   0.205E+01 0.190E+00 0.783E+00   0.348E-03 -.136E-01 0.886E-02
   -.131E+03 0.164E+03 0.527E+02   0.133E+03 -.169E+03 -.569E+02   -.456E+00 0.276E+01 0.174E+01   0.205E-01 0.915E-02 0.934E-02
   0.116E+01 -.428E+02 -.387E+02   -.731E+00 0.428E+02 0.400E+02   0.703E+00 -.493E+00 -.639E+00   0.117E-02 0.183E-02 -.426E-02
   -.543E+02 0.772E+02 -.268E+02   0.545E+02 -.769E+02 0.271E+02   0.389E+00 -.880E+00 0.113E+01   0.644E-02 0.410E-02 -.401E-02
   0.102E+02 -.271E+02 0.450E+02   -.102E+02 0.262E+02 -.447E+02   -.724E+00 0.116E+01 0.934E+00   0.743E-04 0.432E-02 0.282E-02
   0.436E+02 0.594E+02 0.118E+02   -.428E+02 -.608E+02 -.142E+02   -.522E+00 -.210E+01 0.628E+00   -.739E-02 0.557E-02 -.448E-02
   -.664E+02 -.752E+02 0.546E+01   0.661E+02 0.766E+02 -.596E+01   -.392E+00 -.173E-01 -.151E+01   0.658E-02 -.341E-02 0.159E-02
   0.191E+01 -.210E+02 0.703E+02   -.176E+01 0.210E+02 -.715E+02   0.240E+01 0.739E+00 -.864E+00   0.596E-04 0.563E-02 0.315E-02
   0.419E+02 0.497E+01 -.535E+02   -.430E+02 -.407E+01 0.557E+02   0.610E+00 0.423E+00 -.196E+00   -.772E-02 0.944E-02 -.607E-03
   -.797E+02 -.258E+02 0.194E+02   0.814E+02 0.265E+02 -.201E+02   0.917E+00 -.134E+01 0.561E+00   0.540E-02 -.793E-02 -.240E-02
 -----------------------------------------------------------------------------------------------
   -.387E+01 -.224E+01 0.477E+00   0.711E-13 -.853E-13 -.284E-13   0.387E+01 0.227E+01 -.491E+00   0.362E-02 -.240E-01 0.115E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.77406      4.04964      6.11593        -0.263724      0.869980      2.048053
      3.57409      3.18347      0.13834        -1.129634      0.085640     -0.369754
      2.37129      1.11531      4.78206        -0.578288      0.231718      1.421311
      3.15401      0.72723      2.33296        -1.544105      1.131837     -0.562966
      3.23735      3.12300      3.47245        -1.103116     -0.104275     -1.771811
      5.65254      1.66314      4.98624        -1.320282      0.599571      0.103269
      5.44590      1.84714      1.61218        -0.791023     -0.105187      2.269489
      0.35477      0.29909      3.32684         1.457612     -1.323909     -2.471985
      1.78037      4.45664      5.17730         1.135605     -0.429905      0.644084
      0.38994      0.00063      0.01363         0.597137     -0.550868      1.426179
      1.90778      4.79207      1.85411        -0.703165      0.316984      1.150645
      3.68681      0.14118      0.18177         0.250762     -3.508399     -1.719035
      0.00048      3.54516      3.47878        -0.665847      1.309109     -2.006762
      4.89331      4.93809      2.09817         2.553406      0.758100     -2.053446
      4.36433      5.52579      4.29403        -0.507359      1.334630      1.963590
      1.20124      2.45118      0.81535         2.620667     -0.609542     -0.073173
 -----------------------------------------------------------------------------------
    total drift:                                0.008647      0.005483     -0.002312


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.46642727 eV

  energy  without entropy=     -175.50933660  energy(sigma->0) =     -175.48073038
 
 d Force =-0.7384953E-02[-0.185E-01, 0.372E-02]  d Energy =-0.7392667E-02 0.771E-05
 d Force =-0.2547978E+01[-0.272E+01,-0.238E+01]  d Ewald  =-0.2547946E+01-0.311E-04


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


    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  =      -175.466427  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.751951 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=-0.997
     LOOP+:  cpu time    3.39: real time    3.41


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.23: 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    1.27

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.4179392E-02  ( 0.6804795E-04)
 number of electron     111.9999965 magnetization 
 augmentation part       25.2634375 magnetization 

 Broyden mixing:
  rms(total) = 0.68705E-02    rms(broyden)= 0.68611E-02
  rms(prec ) = 0.81765E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6485.45797507
  -Hartree energ DENC   =      -995.40179048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80687614
  PAW double counting   =     15438.15527474   -14585.45746093
  entropy T*S    EENTRO =         0.04005721
  eigenvalues    EBANDS =      -256.86462160
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46226182 eV

  energy without entropy =     -175.50231903  energy(sigma->0) =     -175.47561422


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




----------------------------------------- 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    0.37: 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) :-0.2319663E-03  (-0.2960720E-03)
 number of electron     111.9999965 magnetization 
 augmentation part       25.2629482 magnetization 

 Broyden mixing:
  rms(total) = 0.54703E-02    rms(broyden)= 0.54674E-02
  rms(prec ) = 0.85838E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8803
  0.8803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6485.45797507
  -Hartree energ DENC   =      -995.37379111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80832172
  PAW double counting   =     15437.01037670   -14584.31524931
  entropy T*S    EENTRO =         0.04004890
  eigenvalues    EBANDS =      -256.88871264
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46249379 eV

  energy without entropy =     -175.50254269  energy(sigma->0) =     -175.47584342


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




----------------------------------------- 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    0.32: 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  :   817
 total energy-change (2. order) : 0.1405632E-04  (-0.6894461E-05)
 number of electron     111.9999965 magnetization 
 augmentation part       25.2629482 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6485.45797507
  -Hartree energ DENC   =      -995.39161931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80731839
  PAW double counting   =     15436.77388733   -14584.07825713
  entropy T*S    EENTRO =         0.04001346
  eigenvalues    EBANDS =      -256.87234108
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46247973 eV

  energy without entropy =     -175.50249319  energy(sigma->0) =     -175.47581755


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




 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 -36.4174       2 -36.8074       3 -36.4169       4 -36.3428       5 -33.9799
       6 -33.7951       7 -33.6399       8 -33.8607       9 -34.6858      10 -34.7302
      11 -34.9935      12 -34.8314      13 -38.7629      14 -38.9217      15 -38.5835
      16 -38.5541
 
 
 
 E-fermi :   6.6514     XC(G=0): -12.6492     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0596      2.00000
      2     -24.5340      2.00000
      3     -24.4896      2.00000
      4     -24.3584      2.00000
      5     -24.3561      2.00000
      6     -24.2976      2.00000
      7     -24.2050      2.00000
      8     -24.1648      2.00000
      9     -24.1210      2.00000
     10     -24.0082      2.00000
     11     -23.6760      2.00000
     12     -23.4419      2.00000
     13      -1.3894      2.00000
     14       1.1089      2.00000
     15       1.4827      2.00000
     16       1.5238      2.00000
     17       1.7284      2.00000
     18       1.8860      2.00000
     19       2.0390      2.00000
     20       2.1389      2.00000
     21       2.2346      2.00000
     22       2.3504      2.00000
     23       2.3657      2.00000
     24       2.6094      2.00000
     25       2.7035      2.00000
     26       2.8206      2.00000
     27       2.9461      2.00000
     28       3.0628      2.00000
     29       3.1466      2.00000
     30       3.2460      2.00000
     31       3.3775      2.00000
     32       3.6011      2.00000
     33       3.6709      2.00000
     34       3.7193      2.00000
     35       3.7384      2.00000
     36       3.8053      2.00000
     37       3.9633      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
 -7.191   0.011  -0.005  -0.031  -0.000  -7.416   0.011  -0.005
  0.011  -7.191  -0.008  -0.001   0.016   0.011  -7.417  -0.008
 -0.005  -0.008  -7.192   0.000  -0.008  -0.005  -0.008  -7.418
 -0.031  -0.001   0.000  -7.189  -0.001  -0.031  -0.001   0.000
 -0.000   0.016  -0.008  -0.001  -7.203  -0.000   0.016  -0.008
 -7.416   0.011  -0.005  -0.031  -0.000  -7.632   0.011  -0.005
  0.011  -7.417  -0.008  -0.001   0.016   0.011  -7.632  -0.008
 -0.005  -0.008  -7.418   0.000  -0.008  -0.005  -0.008  -7.634
 -0.031  -0.001   0.000  -7.415  -0.001  -0.031  -0.001   0.000
 -0.000   0.016  -0.008  -0.001  -7.429  -0.000   0.016  -0.008
 -0.001   0.016  -0.000  -0.002  -0.004  -0.001   0.016  -0.000
 -0.003   0.032   0.000  -0.002  -0.009  -0.003   0.032   0.000
 -0.018   0.012   0.005   0.002   0.000  -0.018   0.012   0.005
  0.002  -0.004   0.018  -0.025   0.002   0.002  -0.004   0.018
 -0.011   0.002   0.016   0.016  -0.034  -0.011   0.002   0.016
 -0.024   0.014   0.007   0.002   0.003  -0.024   0.014   0.007
  0.002  -0.006   0.021  -0.032   0.002   0.002  -0.006   0.021
 -0.016   0.002   0.020   0.018  -0.042  -0.016   0.002   0.020
 total augmentation occupancy for first ion, spin component:           1
  2.213  -0.279  -0.125   0.200  -0.113  -3.308   0.315   0.107  -0.232   0.130  -0.009  -0.007   0.032  -0.017   0.043   0.000
 -0.279   2.083  -0.005   0.170   0.061   0.309  -3.135  -0.006  -0.114  -0.120   0.028  -0.016  -0.058   0.031   0.012   0.002
 -0.125  -0.005   2.291  -0.198   0.021   0.118  -0.013  -3.279   0.318  -0.028  -0.117   0.008  -0.006   0.062   0.008   0.001
  0.200   0.170  -0.198   2.221  -0.024  -0.212  -0.116   0.308  -3.304   0.023   0.140  -0.003   0.003   0.080  -0.042  -0.002
 -0.113   0.061   0.021  -0.024   2.284   0.131  -0.127  -0.028   0.011  -3.394   0.070  -0.005  -0.059  -0.009  -0.043   0.011
 -3.308   0.309   0.118  -0.212   0.131   5.386  -0.245  -0.232   0.064  -0.127   0.040   0.016  -0.010   0.016  -0.057  -0.006
  0.315  -3.135  -0.013  -0.116  -0.127  -0.245   5.139   0.069   0.028   0.091  -0.063   0.037   0.046  -0.056   0.001   0.001
  0.107  -0.006  -3.279   0.308  -0.028  -0.232   0.069   5.184  -0.452  -0.040  -0.006  -0.012  -0.017  -0.068  -0.020   0.004
 -0.232  -0.114   0.318  -3.304   0.011   0.064   0.028  -0.452   5.261  -0.135  -0.257  -0.000   0.006  -0.069   0.040   0.002
  0.130  -0.120  -0.028   0.023  -3.394  -0.127   0.091  -0.040  -0.135   5.406  -0.008   0.002   0.081  -0.008   0.022  -0.015
 -0.009   0.028  -0.117   0.140   0.070   0.040  -0.063  -0.006  -0.257  -0.008   2.205  -0.089  -0.048  -0.094   0.049   0.003
 -0.007  -0.016   0.008  -0.003  -0.005   0.016   0.037  -0.012  -0.000   0.002  -0.089   0.006   0.001  -0.002  -0.000  -0.000
  0.032  -0.058  -0.006   0.003  -0.059  -0.010   0.046  -0.017   0.006   0.081  -0.048   0.001   0.292  -0.043  -0.032  -0.032
 -0.017   0.031   0.062   0.080  -0.009   0.016  -0.056  -0.068  -0.069  -0.008  -0.094  -0.002  -0.043   0.296   0.019   0.004
  0.043   0.012   0.008  -0.042  -0.043  -0.057   0.001  -0.020   0.040   0.022   0.049  -0.000  -0.032   0.019   0.287   0.004
  0.000   0.002   0.001  -0.002   0.011  -0.006   0.001   0.004   0.002  -0.015   0.003  -0.000  -0.032   0.004   0.004   0.004
  0.000  -0.005  -0.012  -0.001   0.001   0.002   0.008   0.017  -0.006   0.002   0.011   0.000   0.004  -0.034  -0.002  -0.000
  0.002  -0.002  -0.006  -0.000   0.017  -0.006   0.002   0.013   0.007  -0.027  -0.013   0.000   0.004  -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    0.23: 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
 -----------------------------------------------------------------------------------------------
   -.280E+02 -.937E+02 -.158E+02   0.297E+02 0.937E+02 0.149E+02   -.193E+01 0.839E+00 0.267E+01   -.915E-02 -.376E-02 0.417E-02
   0.653E+02 -.525E+02 0.564E+01   -.669E+02 0.519E+02 -.547E+01   0.409E+00 0.762E+00 -.558E+00   0.931E-02 0.106E-01 0.848E-02
   0.949E+00 0.428E+02 -.684E+02   -.107E+01 -.441E+02 0.691E+02   -.562E+00 0.151E+01 0.821E+00   0.313E-02 0.668E-02 0.352E-02
   0.557E+02 0.643E+02 0.324E+02   -.579E+02 -.641E+02 -.286E+02   0.556E+00 0.971E+00 -.438E+01   0.915E-02 0.158E-02 -.105E-01
   0.760E+02 -.724E+02 -.519E+01   -.740E+02 0.746E+02 0.290E+01   -.306E+01 -.206E+01 0.615E+00   0.194E-01 0.312E-01 -.114E-01
   0.380E+02 -.626E+01 -.876E+02   -.425E+02 0.707E+01 0.902E+02   0.334E+01 -.309E+00 -.247E+01   -.943E-02 0.179E-01 0.698E-02
   0.201E+02 -.899E+00 0.548E+02   -.227E+02 0.582E+00 -.533E+02   0.194E+01 0.108E+00 0.796E+00   -.345E-02 0.213E-01 -.926E-02
   -.132E+03 0.166E+03 0.502E+02   0.134E+03 -.170E+03 -.544E+02   -.469E+00 0.274E+01 0.175E+01   -.289E-01 -.131E-01 -.117E-01
   0.525E+00 -.432E+02 -.383E+02   -.190E-01 0.432E+02 0.395E+02   0.761E+00 -.481E+00 -.604E+00   0.158E-02 -.603E-02 0.331E-02
   -.543E+02 0.776E+02 -.246E+02   0.545E+02 -.773E+02 0.249E+02   0.405E+00 -.871E+00 0.102E+01   -.952E-02 -.529E-02 0.543E-02
   0.116E+02 -.272E+02 0.446E+02   -.116E+02 0.263E+02 -.444E+02   -.867E+00 0.110E+01 0.930E+00   0.108E-02 -.103E-01 -.455E-02
   0.434E+02 0.609E+02 0.141E+02   -.426E+02 -.623E+02 -.167E+02   -.400E+00 -.212E+01 0.621E+00   0.105E-01 -.636E-02 0.521E-02
   -.662E+02 -.769E+02 0.436E+01   0.659E+02 0.783E+02 -.485E+01   -.362E+00 0.711E-01 -.152E+01   -.774E-02 0.561E-02 -.284E-02
   0.100E+01 -.215E+02 0.693E+02   -.766E+00 0.215E+02 -.705E+02   0.238E+01 0.761E+00 -.818E+00   0.984E-03 -.109E-01 -.436E-02
   0.419E+02 0.699E+01 -.553E+02   -.431E+02 -.608E+01 0.577E+02   0.602E+00 0.318E+00 -.151E+00   0.918E-02 -.154E-01 0.118E-02
   -.777E+02 -.263E+02 0.205E+02   0.793E+02 0.270E+02 -.210E+02   0.866E+00 -.126E+01 0.477E+00   -.396E-02 0.132E-01 0.419E-02
 -----------------------------------------------------------------------------------------------
   -.359E+01 -.213E+01 0.826E+00   -.142E-13 0.711E-14 0.000E+00   0.360E+01 0.209E+01 -.814E+00   -.792E-02 0.369E-01 -.122E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.76961      4.05088      6.12978        -0.259586      0.885886      1.843503
      3.57029      3.17417      0.14528        -1.148430      0.207750     -0.383963
      2.37664      1.13022      4.77589        -0.675102      0.142291      1.583018
      3.15738      0.72968      2.33316        -1.638229      1.088941     -0.548847
      3.23724      3.11591      3.46559        -1.030366      0.106477     -1.685574
      5.64865      1.66119      4.98749        -1.233141      0.515049      0.160703
      5.44461      1.84815      1.60415        -0.684256     -0.187915      2.298253
      0.35373      0.30490      3.32173         1.434365     -1.272868     -2.388406
      1.77436      4.45730      5.17428         1.268648     -0.477658      0.641615
      0.39354      0.00044      0.02006         0.598655     -0.564563      1.313335
      1.91639      4.79494      1.85658        -0.878387      0.235117      1.113914
      3.67706      0.14143      0.18807         0.376543     -3.531210     -1.959729
      6.46185      3.53909      3.48128        -0.652473      1.447351     -2.022336
      4.89397      4.93398      2.09497         2.615535      0.716773     -2.084324
      4.36394      5.53183      4.28120        -0.552312      1.210957      2.215441
      1.20869      2.44802      0.81854         2.464567     -0.519461     -0.096601
 -----------------------------------------------------------------------------------
    total drift:                                0.006034      0.002915      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.46247973 eV

  energy  without entropy=     -175.50249319  energy(sigma->0) =     -175.47581755
 
 d Force =-0.4039289E-02[-0.151E-01, 0.707E-02]  d Energy =-0.3947545E-02-0.917E-04
 d Force =-0.2334832E+01[-0.251E+01,-0.216E+01]  d Ewald  =-0.2334785E+01-0.469E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0007

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.462480  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.748003 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time    3.30: real time    3.31


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.16: real time    1.16
       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    1.20

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1149758E-02  ( 0.9267497E-05)
 number of electron     111.9999967 magnetization 
 augmentation part       25.2620690 magnetization 

 Broyden mixing:
  rms(total) = 0.43102E-02    rms(broyden)= 0.43000E-02
  rms(prec ) = 0.69668E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6483.33480936
  -Hartree energ DENC   =      -997.51938156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80383464
  PAW double counting   =     15427.90527370   -14575.23663915
  entropy T*S    EENTRO =         0.03620555
  eigenvalues    EBANDS =      -256.83928904
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46134403 eV

  energy without entropy =     -175.49754957  energy(sigma->0) =     -175.47341254


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




----------------------------------------- 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    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2734921E-03  (-0.3363852E-03)
 number of electron     111.9999967 magnetization 
 augmentation part       25.2624337 magnetization 

 Broyden mixing:
  rms(total) = 0.41115E-02    rms(broyden)= 0.41069E-02
  rms(prec ) = 0.81765E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5445
  0.5445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6483.33480936
  -Hartree energ DENC   =      -997.52883045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80292753
  PAW double counting   =     15428.83693776   -14576.16760069
  entropy T*S    EENTRO =         0.03587996
  eigenvalues    EBANDS =      -256.83139768
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46161752 eV

  energy without entropy =     -175.49749748  energy(sigma->0) =     -175.47357751


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




----------------------------------------- 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    0.33: 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  :   812
 total energy-change (2. order) : 0.1868515E-04  (-0.8757788E-05)
 number of electron     111.9999967 magnetization 
 augmentation part       25.2624337 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6483.33480936
  -Hartree energ DENC   =      -997.52691243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80318405
  PAW double counting   =     15429.05322654   -14576.38381273
  entropy T*S    EENTRO =         0.03601569
  eigenvalues    EBANDS =      -256.83325296
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46159883 eV

  energy without entropy =     -175.49761452  energy(sigma->0) =     -175.47360406


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




 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 -36.4248       2 -36.8093       3 -36.4160       4 -36.3484       5 -33.9661
       6 -33.7980       7 -33.6362       8 -33.8553       9 -34.7031      10 -34.7319
      11 -34.9957      12 -34.8260      13 -38.7648      14 -38.9174      15 -38.5923
      16 -38.5705
 
 
 
 E-fermi :   6.6532     XC(G=0): -12.6495     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0481      2.00000
      2     -24.5284      2.00000
      3     -24.4808      2.00000
      4     -24.3567      2.00000
      5     -24.3431      2.00000
      6     -24.2950      2.00000
      7     -24.2006      2.00000
      8     -24.1639      2.00000
      9     -24.1214      2.00000
     10     -24.0068      2.00000
     11     -23.6702      2.00000
     12     -23.4442      2.00000
     13      -1.3879      2.00000
     14       1.1094      2.00000
     15       1.4775      2.00000
     16       1.5290      2.00000
     17       1.7270      2.00000
     18       1.8785      2.00000
     19       2.0424      2.00000
     20       2.1368      2.00000
     21       2.2284      2.00000
     22       2.3511      2.00000
     23       2.3663      2.00000
     24       2.6058      2.00000
     25       2.7000      2.00000
     26       2.8146      2.00000
     27       2.9350      2.00000
     28       3.0678      2.00000
     29       3.1502      2.00000
     30       3.2513      2.00000
     31       3.3745      2.00000
     32       3.6067      2.00000
     33       3.6678      2.00000
     34       3.7156      2.00000
     35       3.7378      2.00000
     36       3.8105      2.00000
     37       3.9540      2.00000
     38       4.0949      2.00000
     39       4.2530      2.00000
     40       4.3191      2.00000
     41       4.3249      2.00000
     42       4.4637      2.00000
     43       4.7586      2.00000
     44       4.8257      2.00000
     45       4.8934      2.00000
     46       4.9806      2.00000
     47       5.2170      2.00000
     48       5.2766      2.00000
     49       5.3028      2.00000
     50       5.4790      2.00000
     51       5.5896      2.00000
     52       5.6766      2.00000
     53       5.8098      2.00000
     54       6.2053      2.00000
     55       6.3964      2.01032
     56       6.5341      2.04746
     57       6.7514      0.01312
     58       6.8000     -0.07089
     59       7.0743     -0.00001
     60       7.3290     -0.00000
     61       7.3477     -0.00000
     62       7.4059     -0.00000
     63       7.6298     -0.00000
     64       7.9325     -0.00000
     65       7.9856     -0.00000
     66       7.9977     -0.00000
     67       8.0349     -0.00000
     68       8.1731     -0.00000
     69       8.4353     -0.00000
     70       8.5409     -0.00000
     71       8.6622     -0.00000
     72       8.7942     -0.00000
     73       8.8782     -0.00000
     74       8.9609     -0.00000
     75       9.1496     -0.00000
     76       9.2279     -0.00000
     77       9.3809     -0.00000
     78       9.4085     -0.00000
     79       9.6201     -0.00000
     80       9.6871     -0.00000
     81       9.7405     -0.00000
     82       9.8481     -0.00000
     83       9.9689      0.00000
     84      10.0366      0.00000
     85      10.2129      0.00000
     86      10.3929      0.00000
     87      10.4470      0.00000
     88      10.4864      0.00000
     89      10.6595      0.00000
     90      10.7240      0.00000
     91      10.8211      0.00000
     92      10.9128      0.00000
     93      11.0092      0.00000
     94      11.0377      0.00000
     95      11.2437      0.00000
     96      11.4223      0.00000
     97      11.4735      0.00000
     98      11.6597      0.00000
     99      11.9012      0.00000
    100      12.1812      0.00000
    101      12.4155      0.00000
    102      12.5172      0.00000
    103      12.6632      0.00000
    104      12.7841      0.00000
    105      13.3585      0.00000
    106      14.7970      0.00000
    107      15.1233      0.00000
    108      15.6127      0.00000
    109      15.7335      0.00000
    110      16.4076      0.00000
    111      16.7545      0.00000
    112      16.9571      0.00000
    113      17.4258      0.00000
    114      17.5223      0.00000
    115      17.7391      0.00000
    116      17.9547      0.00000
    117      18.2261      0.00000
    118      18.4778      0.00000
    119      18.8382      0.00000
    120      19.0075      0.00000
    121      19.1505      0.00000
    122      19.3224      0.00000
    123      19.5893      0.00000
    124      19.8331      0.00000
    125      19.9530      0.00000
    126      20.1877      0.00000
    127      20.2735      0.00000
    128      20.2992      0.00000
    129      20.3254      0.00000
    130      20.3658      0.00000
    131      20.5871      0.00000
    132      20.9382      0.00000
    133      21.2584      0.00000
    134      21.4693      0.00000
    135      21.7506      0.00000
    136      21.9019      0.00000
    137      22.0506      0.00000
    138      22.1197      0.00000
    139      22.2601      0.00000
    140      22.5509      0.00000
    141      22.6600      0.00000
    142      22.8683      0.00000
    143      23.0960      0.00000
    144      23.2047      0.00000
    145      23.4535      0.00000
    146      23.6838      0.00000
    147      23.8055      0.00000
    148      24.0479      0.00000
    149      24.1267      0.00000
    150      24.3086      0.00000
    151      24.4355      0.00000
    152      24.8768      0.00000
    153      25.0605      0.00000
    154      25.1275      0.00000
    155      25.2586      0.00000
    156      25.4791      0.00000
    157      25.6610      0.00000
    158      25.9928      0.00000
    159      26.1863      0.00000
    160      26.3072      0.00000
    161      26.5407      0.00000
    162      26.9511      0.00000
    163      27.0411      0.00000
    164      27.2446      0.00000
    165      27.5192      0.00000
    166      27.5789      0.00000
    167      27.7322      0.00000
    168      28.1108      0.00000
    169      28.3231      0.00000
    170      28.3907      0.00000
    171      28.5292      0.00000
    172      28.5537      0.00000
    173      28.7783      0.00000
    174      28.8665      0.00000
    175      29.2398      0.00000
    176      29.3619      0.00000
    177      29.6578      0.00000
    178      30.0330      0.00000
    179      30.2935      0.00000
    180      30.4353      0.00000
    181      30.6309      0.00000
    182      30.8646      0.00000
    183      30.9318      0.00000
    184      31.0876      0.00000
    185      31.3576      0.00000
    186      31.4204      0.00000
    187      31.6715      0.00000
    188      31.7959      0.00000
    189      31.9842      0.00000
    190      32.1155      0.00000
    191      32.4029      0.00000
    192      32.5067      0.00000
    193      32.7163      0.00000
    194      32.9731      0.00000
    195      33.1167      0.00000
    196      33.2220      0.00000
    197      33.2856      0.00000
    198      33.4100      0.00000
    199      33.5917      0.00000
    200      33.7067      0.00000
    201      33.7611      0.00000
    202      33.8873      0.00000
    203      34.0618      0.00000
    204      34.0974      0.00000
    205      34.2666      0.00000
    206      34.4401      0.00000
    207      34.4728      0.00000
    208      34.5330      0.00000
    209      34.6876      0.00000
    210      34.7925      0.00000
    211      34.9454      0.00000
    212      35.1486      0.00000
    213      35.2235      0.00000
    214      35.4772      0.00000
    215      35.6507      0.00000
    216      35.7000      0.00000
    217      35.8295      0.00000
    218      36.0284      0.00000
    219      36.1472      0.00000
    220      36.3915      0.00000
    221      36.5568      0.00000
    222      36.7129      0.00000
    223      36.8294      0.00000
    224      36.9942      0.00000
    225      37.2472      0.00000
    226      37.3981      0.00000
    227      37.5907      0.00000
    228      37.6590      0.00000
    229      37.7851      0.00000
    230      37.9082      0.00000
    231      38.0556      0.00000
    232      38.2403      0.00000
    233      38.4619      0.00000
    234      38.5546      0.00000
    235      38.6825      0.00000
    236      38.8253      0.00000
    237      38.9958      0.00000
    238      39.0337      0.00000
    239      39.1753      0.00000
    240      39.2471      0.00000
    241      39.3797      0.00000
    242      39.6049      0.00000
    243      39.6836      0.00000
    244      39.8434      0.00000
    245      39.9282      0.00000
    246      40.1383      0.00000
    247      40.3291      0.00000
    248      40.3627      0.00000
    249      40.4968      0.00000
    250      40.5989      0.00000
    251      40.6776      0.00000
    252      40.8453      0.00000
    253      41.0156      0.00000
    254      41.1153      0.00000
    255      41.2079      0.00000
    256      41.3100      0.00000
    257      41.4416      0.00000
    258      41.5282      0.00000
    259      41.5495      0.00000
    260      41.6198      0.00000
    261      41.7102      0.00000
    262      41.7547      0.00000
    263      41.7796      0.00000
    264      41.7960      0.00000
    265      41.8563      0.00000
    266      41.8633      0.00000
    267      41.8826      0.00000
    268      41.8951      0.00000
    269      41.9234      0.00000
    270      41.9325      0.00000
    271      41.9711      0.00000
    272      41.9879      0.00000
    273      41.9965      0.00000
    274      42.0214      0.00000
    275      42.0737      0.00000
    276      42.0939      0.00000
    277      42.1062      0.00000
    278      42.1166      0.00000
    279      42.1558      0.00000
    280      42.1788      0.00000
    281      42.2138      0.00000
    282      42.2577      0.00000
    283      42.2722      0.00000
    284      42.2847      0.00000
    285      42.3221      0.00000
    286      42.3587      0.00000
    287      42.4193      0.00000
    288      42.4963      0.00000
    289      42.6322      0.00000
    290      42.6489      0.00000
    291      42.6891      0.00000
    292      42.9327      0.00000
    293      43.1500      0.00000
    294      43.2507      0.00000
    295      43.4104      0.00000
    296      43.5569      0.00000
    297      43.6547      0.00000
    298      43.8338      0.00000
    299      43.9585      0.00000
    300      44.2900      0.00000
    301      44.4125      0.00000
    302      44.5430      0.00000
    303      44.8148      0.00000
    304      44.9497      0.00000
    305      45.1744      0.00000
    306      45.2493      0.00000
    307      45.3718      0.00000
    308      45.4262      0.00000
    309      45.4962      0.00000
    310      45.9180      0.00000
    311      46.0332      0.00000
    312      46.2173      0.00000
    313      46.3597      0.00000
    314      46.4136      0.00000
    315      46.6721      0.00000
    316      46.8318      0.00000
    317      46.8949      0.00000
    318      46.9415      0.00000
    319      47.0393      0.00000
    320      47.2146      0.00000
    321      47.2484      0.00000
    322      47.3101      0.00000
    323      47.3613      0.00000
    324      47.4618      0.00000
    325      47.5156      0.00000
    326      47.5339      0.00000
    327      47.6250      0.00000
    328      47.6565      0.00000
    329      47.7254      0.00000
    330      47.7873      0.00000
    331      47.8614      0.00000
    332      47.9347      0.00000
    333      48.0081      0.00000
    334      48.0560      0.00000
    335      48.2130      0.00000
    336      48.3429      0.00000
    337      48.3660      0.00000
    338      48.4119      0.00000
    339      48.5364      0.00000
    340      48.8487      0.00000
    341      48.8980      0.00000
    342      49.0127      0.00000
    343      49.1942      0.00000
    344      49.4086      0.00000
    345      49.6359      0.00000
    346      49.8425      0.00000
    347      49.9091      0.00000
    348      50.0463      0.00000
    349      50.1303      0.00000
    350      50.2659      0.00000
    351      50.4518      0.00000
    352      50.6790      0.00000
    353      50.7617      0.00000
    354      50.8833      0.00000
    355      51.0391      0.00000
    356      51.1688      0.00000
    357      51.4450      0.00000
    358      51.6082      0.00000
    359      51.7283      0.00000
    360      51.8466      0.00000
    361      51.9272      0.00000
    362      52.0854      0.00000
    363      52.2831      0.00000
    364      52.3658      0.00000
    365      52.5158      0.00000
    366      52.6944      0.00000
    367      52.7880      0.00000
    368      53.0374      0.00000
    369      53.0927      0.00000
    370      53.3097      0.00000
    371      53.3980      0.00000
    372      53.7120      0.00000
    373      53.8589      0.00000
    374      53.9224      0.00000
    375      54.0185      0.00000
    376      54.1558      0.00000
    377      54.2955      0.00000
    378      54.3595      0.00000
    379      54.5246      0.00000
    380      54.5833      0.00000
    381      54.7264      0.00000
    382      54.8438      0.00000
    383      54.9591      0.00000
    384      55.2371      0.00000
    385      55.3660      0.00000
    386      55.4427      0.00000
    387      55.5155      0.00000
    388      55.6599      0.00000
    389      55.7242      0.00000
    390      56.0291      0.00000
    391      56.1211      0.00000
    392      56.2042      0.00000
    393      56.3363      0.00000
    394      56.4958      0.00000
    395      56.6132      0.00000
    396      56.9229      0.00000
    397      57.0835      0.00000
    398      57.1404      0.00000
    399      57.2980      0.00000
    400      57.4067      0.00000
    401      57.4706      0.00000
    402      57.5996      0.00000
    403      57.6605      0.00000
    404      57.7417      0.00000
    405      58.0197      0.00000
    406      58.0736      0.00000
    407      58.2635      0.00000
    408      58.4100      0.00000
    409      58.4768      0.00000
    410      58.6678      0.00000
    411      58.8572      0.00000
    412      58.8874      0.00000
    413      59.0793      0.00000
    414      59.2975      0.00000
    415      59.4525      0.00000
    416      59.4935      0.00000
    417      59.6385      0.00000
    418      59.6849      0.00000
    419      59.7861      0.00000
    420      59.8408      0.00000
    421      60.1091      0.00000
    422      60.2021      0.00000
    423      60.3383      0.00000
    424      60.5500      0.00000
    425      60.6771      0.00000
    426      60.9630      0.00000
    427      61.1241      0.00000
    428      61.2182      0.00000
    429      61.2972      0.00000
    430      61.4070      0.00000
    431      61.5243      0.00000
    432      61.6801      0.00000
    433      61.7239      0.00000
    434      61.7906      0.00000
    435      61.9338      0.00000
    436      62.2047      0.00000
    437      62.3262      0.00000
    438      62.4041      0.00000
    439      62.5181      0.00000
    440      62.6200      0.00000
    441      62.7268      0.00000
    442      62.9789      0.00000
    443      63.0280      0.00000
    444      63.1088      0.00000
    445      63.2089      0.00000
    446      63.3336      0.00000
    447      63.6466      0.00000
    448      63.6714      0.00000
    449      63.7973      0.00000
    450      63.9955      0.00000
    451      64.1443      0.00000
    452      64.2759      0.00000
    453      64.3794      0.00000
    454      64.4841      0.00000
    455      64.6258      0.00000
    456      64.7828      0.00000
    457      64.8160      0.00000
    458      64.8864      0.00000
    459      65.0781      0.00000
    460      65.1596      0.00000
    461      65.1892      0.00000
    462      65.2718      0.00000
    463      65.5938      0.00000
    464      65.7484      0.00000
    465      65.8408      0.00000
    466      65.9264      0.00000
    467      66.0356      0.00000
    468      66.1781      0.00000
    469      66.3010      0.00000
    470      66.4536      0.00000
    471      66.5448      0.00000
    472      66.7118      0.00000
    473      67.0647      0.00000
    474      67.3291      0.00000
    475      67.4096      0.00000
    476      67.4683      0.00000
    477      67.7551      0.00000
    478      68.0228      0.00000
    479      68.1699      0.00000
    480      68.3262      0.00000
    481      68.7243      0.00000
    482      68.8631      0.00000
    483      69.0988      0.00000
    484      69.2529      0.00000
    485      69.4714      0.00000
    486      69.6687      0.00000
    487      69.8708      0.00000
    488      70.0631      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   0.012  -0.004  -0.031  -0.000  -7.419   0.012  -0.004
  0.012  -7.193  -0.009  -0.002   0.017   0.012  -7.419  -0.009
 -0.004  -0.009  -7.195   0.001  -0.007  -0.004  -0.009  -7.421
 -0.031  -0.002   0.001  -7.193  -0.000  -0.031  -0.002   0.001
 -0.000   0.017  -0.007  -0.000  -7.206  -0.000   0.017  -0.007
 -7.419   0.012  -0.004  -0.031  -0.000  -7.634   0.012  -0.004
  0.012  -7.419  -0.009  -0.002   0.017   0.012  -7.634  -0.009
 -0.004  -0.009  -7.421   0.001  -0.007  -0.004  -0.009  -7.636
 -0.031  -0.002   0.001  -7.419  -0.000  -0.031  -0.002   0.001
 -0.000   0.017  -0.007  -0.000  -7.431  -0.000   0.016  -0.007
 -0.001   0.017  -0.000  -0.002  -0.004  -0.000   0.017  -0.000
 -0.002   0.033   0.001  -0.003  -0.008  -0.002   0.033   0.001
 -0.019   0.015   0.005   0.002   0.000  -0.019   0.015   0.005
  0.002  -0.003   0.022  -0.026   0.001   0.002  -0.003   0.022
 -0.011   0.002   0.016   0.018  -0.034  -0.011   0.002   0.016
 -0.025   0.018   0.007   0.002   0.002  -0.024   0.018   0.007
  0.002  -0.006   0.026  -0.033   0.002   0.002  -0.006   0.026
 -0.016   0.002   0.020   0.022  -0.043  -0.016   0.002   0.020
 total augmentation occupancy for first ion, spin component:           1
  2.186  -0.281  -0.135   0.193  -0.115  -3.270   0.321   0.120  -0.226   0.130  -0.018  -0.007   0.034  -0.017   0.045   0.000
 -0.281   2.057  -0.008   0.172   0.055   0.314  -3.102  -0.006  -0.121  -0.108   0.030  -0.016  -0.064   0.030   0.011   0.002
 -0.135  -0.008   2.271  -0.199   0.025   0.131  -0.013  -3.253   0.319  -0.031  -0.116   0.008  -0.010   0.057   0.010   0.001
  0.193   0.172  -0.199   2.199  -0.041  -0.206  -0.124   0.308  -3.272   0.047   0.153  -0.003   0.002   0.081  -0.050  -0.001
 -0.115   0.055   0.025  -0.041   2.251   0.131  -0.114  -0.031   0.036  -3.353   0.069  -0.005  -0.059  -0.009  -0.045   0.011
 -3.270   0.314   0.131  -0.206   0.131   5.338  -0.256  -0.247   0.062  -0.125   0.052   0.016  -0.010   0.016  -0.060  -0.007
  0.321  -3.102  -0.013  -0.124  -0.114  -0.256   5.104   0.072   0.040   0.079  -0.059   0.038   0.056  -0.056   0.000   0.001
  0.120  -0.006  -3.253   0.308  -0.031  -0.247   0.072   5.150  -0.453  -0.037  -0.006  -0.011  -0.015  -0.060  -0.021   0.004
 -0.226  -0.121   0.319  -3.272   0.036   0.062   0.040  -0.453   5.215  -0.163  -0.276  -0.000   0.006  -0.070   0.049   0.002
  0.130  -0.108  -0.031   0.047  -3.353  -0.125   0.079  -0.037  -0.163   5.355  -0.013   0.003   0.081  -0.008   0.024  -0.015
 -0.018   0.030  -0.116   0.153   0.069   0.052  -0.059  -0.006  -0.276  -0.013   2.194  -0.089  -0.049  -0.089   0.050   0.003
 -0.007  -0.016   0.008  -0.003  -0.005   0.016   0.038  -0.011  -0.000   0.003  -0.089   0.006   0.001  -0.002  -0.000  -0.000
  0.034  -0.064  -0.010   0.002  -0.059  -0.010   0.056  -0.015   0.006   0.081  -0.049   0.001   0.292  -0.043  -0.030  -0.032
 -0.017   0.030   0.057   0.081  -0.009   0.016  -0.056  -0.060  -0.070  -0.008  -0.089  -0.002  -0.043   0.296   0.018   0.004
  0.045   0.011   0.010  -0.050  -0.045  -0.060   0.000  -0.021   0.049   0.024   0.050  -0.000  -0.030   0.018   0.284   0.004
  0.000   0.002   0.001  -0.001   0.011  -0.007   0.001   0.004   0.002  -0.015   0.003  -0.000  -0.032   0.004   0.004   0.004
  0.000  -0.005  -0.012  -0.001   0.001   0.001   0.008   0.018  -0.007   0.002   0.011   0.000   0.004  -0.034  -0.002  -0.000
  0.002  -0.002  -0.006   0.000   0.018  -0.006   0.002   0.013   0.007  -0.028  -0.013   0.000   0.004  -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    0.23: 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
 -----------------------------------------------------------------------------------------------
   -.281E+02 -.944E+02 -.126E+02   0.298E+02 0.944E+02 0.116E+02   -.198E+01 0.854E+00 0.260E+01   0.122E-02 0.433E-03 -.175E-03
   0.654E+02 -.544E+02 0.884E+01   -.669E+02 0.539E+02 -.870E+01   0.440E+00 0.827E+00 -.543E+00   -.349E-02 -.678E-02 -.660E-03
   0.337E+01 0.448E+02 -.695E+02   -.350E+01 -.463E+02 0.705E+02   -.648E+00 0.156E+01 0.736E+00   -.106E-02 -.188E-02 -.526E-02
   0.559E+02 0.662E+02 0.319E+02   -.581E+02 -.661E+02 -.279E+02   0.498E+00 0.910E+00 -.447E+01   -.199E-02 0.174E-02 0.918E-02
   0.753E+02 -.768E+02 -.814E+01   -.732E+02 0.794E+02 0.589E+01   -.305E+01 -.228E+01 0.657E+00   -.570E-02 -.262E-01 0.624E-02
   0.365E+02 -.545E+01 -.875E+02   -.410E+02 0.614E+01 0.902E+02   0.333E+01 -.262E+00 -.250E+01   0.178E-02 -.878E-02 -.588E-02
   0.180E+02 -.514E+00 0.543E+02   -.204E+02 0.237E+00 -.529E+02   0.182E+01 0.234E-01 0.817E+00   -.414E-02 -.838E-02 0.537E-02
   -.132E+03 0.168E+03 0.473E+02   0.134E+03 -.172E+03 -.513E+02   -.478E+00 0.271E+01 0.173E+01   0.128E-01 0.840E-02 0.895E-02
   -.170E-01 -.437E+02 -.379E+02   0.590E+00 0.436E+02 0.391E+02   0.804E+00 -.457E+00 -.577E+00   0.108E-02 0.220E-02 -.213E-02
   -.542E+02 0.779E+02 -.221E+02   0.544E+02 -.776E+02 0.224E+02   0.412E+00 -.858E+00 0.902E+00   0.420E-02 0.458E-02 -.214E-02
   0.128E+02 -.272E+02 0.443E+02   -.129E+02 0.263E+02 -.441E+02   -.101E+01 0.103E+01 0.915E+00   0.910E-03 0.417E-02 0.167E-02
   0.431E+02 0.623E+02 0.164E+02   -.423E+02 -.637E+02 -.192E+02   -.276E+00 -.212E+01 0.608E+00   -.480E-02 0.521E-02 -.104E-02
   -.660E+02 -.785E+02 0.306E+01   0.657E+02 0.800E+02 -.355E+01   -.321E+00 0.153E+00 -.152E+01   0.210E-02 -.272E-02 -.348E-03
   0.197E+00 -.222E+02 0.681E+02   0.103E+00 0.220E+02 -.694E+02   0.235E+01 0.781E+00 -.779E+00   -.186E-02 0.572E-02 0.175E-02
   0.419E+02 0.900E+01 -.570E+02   -.431E+02 -.814E+01 0.595E+02   0.594E+00 0.215E+00 -.107E+00   -.490E-02 0.922E-02 -.366E-02
   -.755E+02 -.268E+02 0.216E+02   0.769E+02 0.275E+02 -.221E+02   0.804E+00 -.118E+01 0.393E+00   0.283E-02 -.774E-02 -.119E-02
 -----------------------------------------------------------------------------------------------
   -.329E+01 -.189E+01 0.112E+01   0.426E-13 0.107E-12 0.426E-13   0.330E+01 0.191E+01 -.113E+01   -.107E-02 -.207E-01 0.107E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.76505      4.05248      6.14438        -0.251548      0.887500      1.624436
      3.56602      3.16495      0.15207        -1.138256      0.332722     -0.396862
      2.38172      1.14521      4.77035        -0.773643      0.045775      1.729040
      3.16008      0.73257      2.33315        -1.723944      1.038004     -0.525048
      3.23669      3.10886      3.45801        -0.944664      0.326078     -1.584815
      5.64424      1.65946      4.98881        -1.128322      0.423569      0.208983
      5.44304      1.84908      1.59708        -0.575193     -0.261580      2.312772
      0.35329      0.31018      3.31562         1.396830     -1.202462     -2.289670
      1.76861      4.45786      5.17139         1.378196     -0.514323      0.634443
      0.39727      0.00012      0.02678         0.590144     -0.574683      1.200239
      1.92482      4.79787      1.85929        -1.053028      0.143621      1.063129
      3.66738      0.14093      0.19397         0.510755     -3.545526     -2.187846
      6.46042      3.53332      3.48336        -0.624468      1.576837     -2.014103
      4.89518      4.93002      2.09133         2.650813      0.676349     -2.100760
      4.36343      5.53814      4.26882        -0.584909      1.085267      2.440090
      1.21666      2.44475      0.82171         2.278901     -0.438663     -0.114214
 -----------------------------------------------------------------------------------
    total drift:                                0.007662     -0.001514     -0.000187


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.46159883 eV

  energy  without entropy=     -175.49761452  energy(sigma->0) =     -175.47360406
 
 d Force =-0.9776985E-03[-0.123E-01, 0.103E-01]  d Energy =-0.8808949E-03-0.968E-04
 d Force =-0.2123227E+01[-0.230E+01,-0.194E+01]  d Ewald  =-0.2123166E+01-0.618E-04


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


    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  =      -175.461599  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.747122 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= 1.986 BETA=-0.991
     LOOP+:  cpu time    3.26: real time    3.28


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: 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  :  1568
 total energy-change (2. order) :-0.1342478E-02  ( 0.5253671E-04)
 number of electron     111.9999983 magnetization 
 augmentation part       25.2616116 magnetization 

 Broyden mixing:
  rms(total) = 0.52334E-02    rms(broyden)= 0.52255E-02
  rms(prec ) = 0.67865E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6481.41639205
  -Hartree energ DENC   =      -999.43853982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80209635
  PAW double counting   =     15421.12142883   -14568.47579540
  entropy T*S    EENTRO =         0.03155687
  eigenvalues    EBANDS =      -256.81425254
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46296000 eV

  energy without entropy =     -175.49451687  energy(sigma->0) =     -175.47347896


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: 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) :-0.1169533E-03  (-0.1770495E-03)
 number of electron     111.9999983 magnetization 
 augmentation part       25.2612640 magnetization 

 Broyden mixing:
  rms(total) = 0.40430E-02    rms(broyden)= 0.40395E-02
  rms(prec ) = 0.72669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  0.7909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6481.41639205
  -Hartree energ DENC   =      -999.44220345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80232544
  PAW double counting   =     15421.99108225   -14569.34474283
  entropy T*S    EENTRO =         0.03153168
  eigenvalues    EBANDS =      -256.81115758
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46307695 eV

  energy without entropy =     -175.49460864  energy(sigma->0) =     -175.47358751


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




----------------------------------------- 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    0.32: 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  :   775
 total energy-change (2. order) : 0.1276577E-04  (-0.4001006E-05)
 number of electron     111.9999983 magnetization 
 augmentation part       25.2612640 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6481.41639205
  -Hartree energ DENC   =      -999.44409575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80191274
  PAW double counting   =     15422.29286320   -14569.64604597
  entropy T*S    EENTRO =         0.03155059
  eigenvalues    EBANDS =      -256.81016192
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46306419 eV

  energy without entropy =     -175.49461477  energy(sigma->0) =     -175.47358105


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




 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 -36.4294       2 -36.8082       3 -36.4212       4 -36.3554       5 -33.9514
       6 -33.8021       7 -33.6336       8 -33.8511       9 -34.7187      10 -34.7340
      11 -34.9953      12 -34.8191      13 -38.7654      14 -38.9120      15 -38.6006
      16 -38.5873
 
 
 
 E-fermi :   6.6553     XC(G=0): -12.6498     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0333      2.00000
      2     -24.5238      2.00000
      3     -24.4716      2.00000
      4     -24.3558      2.00000
      5     -24.3288      2.00000
      6     -24.2928      2.00000
      7     -24.1965      2.00000
      8     -24.1638      2.00000
      9     -24.1230      2.00000
     10     -24.0059      2.00000
     11     -23.6650      2.00000
     12     -23.4503      2.00000
     13      -1.3864      2.00000
     14       1.1097      2.00000
     15       1.4715      2.00000
     16       1.5343      2.00000
     17       1.7248      2.00000
     18       1.8708      2.00000
     19       2.0451      2.00000
     20       2.1340      2.00000
     21       2.2224      2.00000
     22       2.3512      2.00000
     23       2.3671      2.00000
     24       2.6025      2.00000
     25       2.6964      2.00000
     26       2.8085      2.00000
     27       2.9228      2.00000
     28       3.0726      2.00000
     29       3.1531      2.00000
     30       3.2565      2.00000
     31       3.3717      2.00000
     32       3.6112      2.00000
     33       3.6645      2.00000
     34       3.7087      2.00000
     35       3.7417      2.00000
     36       3.8162      2.00000
     37       3.9445      2.00000
     38       4.0969      2.00000
     39       4.2604      2.00000
     40       4.3161      2.00000
     41       4.3195      2.00000
     42       4.4618      2.00000
     43       4.7558      2.00000
     44       4.8208      2.00000
     45       4.8951      2.00000
     46       4.9763      2.00000
     47       5.2180      2.00000
     48       5.2815      2.00000
     49       5.3046      2.00000
     50       5.4922      2.00000
     51       5.5880      2.00000
     52       5.6557      2.00000
     53       5.8086      2.00000
     54       6.2145      2.00000
     55       6.3873      2.00732
     56       6.5435      2.03143
     57       6.7491      0.03203
     58       6.8057     -0.07078
     59       7.0784     -0.00001
     60       7.3231     -0.00000
     61       7.3426     -0.00000
     62       7.4164     -0.00000
     63       7.6431     -0.00000
     64       7.9308     -0.00000
     65       7.9748     -0.00000
     66       7.9918     -0.00000
     67       8.0318     -0.00000
     68       8.1879     -0.00000
     69       8.4156     -0.00000
     70       8.5386     -0.00000
     71       8.6605     -0.00000
     72       8.7953     -0.00000
     73       8.8771     -0.00000
     74       8.9613     -0.00000
     75       9.1454     -0.00000
     76       9.2293     -0.00000
     77       9.3801     -0.00000
     78       9.4067     -0.00000
     79       9.6240     -0.00000
     80       9.6741     -0.00000
     81       9.7431     -0.00000
     82       9.8503     -0.00000
     83       9.9626      0.00000
     84      10.0416      0.00000
     85      10.2058      0.00000
     86      10.3927      0.00000
     87      10.4454      0.00000
     88      10.4919      0.00000
     89      10.6606      0.00000
     90      10.7353      0.00000
     91      10.8184      0.00000
     92      10.9165      0.00000
     93      11.0124      0.00000
     94      11.0550      0.00000
     95      11.2455      0.00000
     96      11.4283      0.00000
     97      11.4923      0.00000
     98      11.6466      0.00000
     99      11.8838      0.00000
    100      12.1814      0.00000
    101      12.4173      0.00000
    102      12.5219      0.00000
    103      12.6692      0.00000
    104      12.7866      0.00000
    105      13.3446      0.00000
    106      14.8166      0.00000
    107      15.1311      0.00000
    108      15.6068      0.00000
    109      15.7340      0.00000
    110      16.4058      0.00000
    111      16.7504      0.00000
    112      16.9549      0.00000
    113      17.4226      0.00000
    114      17.5158      0.00000
    115      17.7270      0.00000
    116      17.9414      0.00000
    117      18.2227      0.00000
    118      18.4714      0.00000
    119      18.8604      0.00000
    120      19.0061      0.00000
    121      19.1551      0.00000
    122      19.3337      0.00000
    123      19.5821      0.00000
    124      19.8291      0.00000
    125      19.9545      0.00000
    126      20.1958      0.00000
    127      20.2774      0.00000
    128      20.2970      0.00000
    129      20.3102      0.00000
    130      20.3664      0.00000
    131      20.5908      0.00000
    132      20.9349      0.00000
    133      21.2488      0.00000
    134      21.4562      0.00000
    135      21.7350      0.00000
    136      21.8987      0.00000
    137      22.0476      0.00000
    138      22.1176      0.00000
    139      22.2390      0.00000
    140      22.5395      0.00000
    141      22.6556      0.00000
    142      22.8764      0.00000
    143      23.0898      0.00000
    144      23.1999      0.00000
    145      23.4980      0.00000
    146      23.7040      0.00000
    147      23.7904      0.00000
    148      24.0621      0.00000
    149      24.1297      0.00000
    150      24.2887      0.00000
    151      24.4357      0.00000
    152      24.8836      0.00000
    153      25.0545      0.00000
    154      25.1313      0.00000
    155      25.2234      0.00000
    156      25.4854      0.00000
    157      25.6547      0.00000
    158      25.9877      0.00000
    159      26.2094      0.00000
    160      26.3143      0.00000
    161      26.5246      0.00000
    162      26.9614      0.00000
    163      27.0450      0.00000
    164      27.2452      0.00000
    165      27.5259      0.00000
    166      27.5547      0.00000
    167      27.7265      0.00000
    168      28.0919      0.00000
    169      28.2975      0.00000
    170      28.4042      0.00000
    171      28.5113      0.00000
    172      28.5532      0.00000
    173      28.7833      0.00000
    174      28.8926      0.00000
    175      29.2232      0.00000
    176      29.3673      0.00000
    177      29.6665      0.00000
    178      30.0361      0.00000
    179      30.2947      0.00000
    180      30.4362      0.00000
    181      30.6307      0.00000
    182      30.8512      0.00000
    183      30.9515      0.00000
    184      31.0651      0.00000
    185      31.3552      0.00000
    186      31.4427      0.00000
    187      31.6822      0.00000
    188      31.8246      0.00000
    189      31.9819      0.00000
    190      32.1016      0.00000
    191      32.4099      0.00000
    192      32.5044      0.00000
    193      32.7094      0.00000
    194      32.9924      0.00000
    195      33.1242      0.00000
    196      33.2263      0.00000
    197      33.3057      0.00000
    198      33.3938      0.00000
    199      33.5922      0.00000
    200      33.6913      0.00000
    201      33.7728      0.00000
    202      33.8885      0.00000
    203      34.0573      0.00000
    204      34.0927      0.00000
    205      34.2603      0.00000
    206      34.4363      0.00000
    207      34.4704      0.00000
    208      34.5322      0.00000
    209      34.6852      0.00000
    210      34.7984      0.00000
    211      34.9473      0.00000
    212      35.1431      0.00000
    213      35.2260      0.00000
    214      35.5063      0.00000
    215      35.6233      0.00000
    216      35.7053      0.00000
    217      35.8171      0.00000
    218      36.0146      0.00000
    219      36.1750      0.00000
    220      36.3814      0.00000
    221      36.5392      0.00000
    222      36.6910      0.00000
    223      36.8247      0.00000
    224      36.9839      0.00000
    225      37.2597      0.00000
    226      37.3840      0.00000
    227      37.5755      0.00000
    228      37.6817      0.00000
    229      37.7795      0.00000
    230      37.9260      0.00000
    231      38.0395      0.00000
    232      38.2390      0.00000
    233      38.4392      0.00000
    234      38.5420      0.00000
    235      38.6810      0.00000
    236      38.8325      0.00000
    237      39.0074      0.00000
    238      39.0454      0.00000
    239      39.1805      0.00000
    240      39.2419      0.00000
    241      39.3698      0.00000
    242      39.6147      0.00000
    243      39.6768      0.00000
    244      39.8433      0.00000
    245      39.9343      0.00000
    246      40.1541      0.00000
    247      40.3177      0.00000
    248      40.3638      0.00000
    249      40.5025      0.00000
    250      40.5998      0.00000
    251      40.7020      0.00000
    252      40.8461      0.00000
    253      40.9917      0.00000
    254      41.1232      0.00000
    255      41.2339      0.00000
    256      41.2959      0.00000
    257      41.4411      0.00000
    258      41.5303      0.00000
    259      41.5544      0.00000
    260      41.6209      0.00000
    261      41.7137      0.00000
    262      41.7477      0.00000
    263      41.7716      0.00000
    264      41.8091      0.00000
    265      41.8519      0.00000
    266      41.8577      0.00000
    267      41.8805      0.00000
    268      41.8933      0.00000
    269      41.9229      0.00000
    270      41.9385      0.00000
    271      41.9712      0.00000
    272      41.9878      0.00000
    273      41.9992      0.00000
    274      42.0215      0.00000
    275      42.0713      0.00000
    276      42.0927      0.00000
    277      42.0967      0.00000
    278      42.1141      0.00000
    279      42.1503      0.00000
    280      42.1746      0.00000
    281      42.2135      0.00000
    282      42.2560      0.00000
    283      42.2641      0.00000
    284      42.2849      0.00000
    285      42.3232      0.00000
    286      42.3637      0.00000
    287      42.4140      0.00000
    288      42.4979      0.00000
    289      42.6371      0.00000
    290      42.6676      0.00000
    291      42.6836      0.00000
    292      42.9352      0.00000
    293      43.1450      0.00000
    294      43.2458      0.00000
    295      43.4021      0.00000
    296      43.5456      0.00000
    297      43.6651      0.00000
    298      43.8332      0.00000
    299      43.9650      0.00000
    300      44.3047      0.00000
    301      44.4048      0.00000
    302      44.5727      0.00000
    303      44.7991      0.00000
    304      44.9437      0.00000
    305      45.1550      0.00000
    306      45.2595      0.00000
    307      45.3741      0.00000
    308      45.4099      0.00000
    309      45.5033      0.00000
    310      45.8998      0.00000
    311      46.0333      0.00000
    312      46.2302      0.00000
    313      46.3542      0.00000
    314      46.4097      0.00000
    315      46.6727      0.00000
    316      46.8159      0.00000
    317      46.9058      0.00000
    318      46.9458      0.00000
    319      47.0281      0.00000
    320      47.2116      0.00000
    321      47.2568      0.00000
    322      47.3122      0.00000
    323      47.3517      0.00000
    324      47.4523      0.00000
    325      47.5057      0.00000
    326      47.5231      0.00000
    327      47.6377      0.00000
    328      47.6591      0.00000
    329      47.7290      0.00000
    330      47.7973      0.00000
    331      47.8512      0.00000
    332      47.9528      0.00000
    333      48.0085      0.00000
    334      48.0654      0.00000
    335      48.2208      0.00000
    336      48.3415      0.00000
    337      48.3752      0.00000
    338      48.4159      0.00000
    339      48.5081      0.00000
    340      48.8229      0.00000
    341      48.9100      0.00000
    342      49.0195      0.00000
    343      49.1744      0.00000
    344      49.3984      0.00000
    345      49.6393      0.00000
    346      49.8432      0.00000
    347      49.8992      0.00000
    348      50.0331      0.00000
    349      50.1147      0.00000
    350      50.2659      0.00000
    351      50.4524      0.00000
    352      50.6534      0.00000
    353      50.7597      0.00000
    354      50.8659      0.00000
    355      51.0880      0.00000
    356      51.1626      0.00000
    357      51.4341      0.00000
    358      51.5913      0.00000
    359      51.6912      0.00000
    360      51.8679      0.00000
    361      51.9350      0.00000
    362      52.0803      0.00000
    363      52.3083      0.00000
    364      52.3480      0.00000
    365      52.5093      0.00000
    366      52.7023      0.00000
    367      52.7699      0.00000
    368      53.0300      0.00000
    369      53.1009      0.00000
    370      53.3120      0.00000
    371      53.3932      0.00000
    372      53.7054      0.00000
    373      53.8719      0.00000
    374      53.9326      0.00000
    375      54.0272      0.00000
    376      54.1630      0.00000
    377      54.2872      0.00000
    378      54.3529      0.00000
    379      54.4933      0.00000
    380      54.5779      0.00000
    381      54.7339      0.00000
    382      54.8571      0.00000
    383      54.9471      0.00000
    384      55.2200      0.00000
    385      55.3825      0.00000
    386      55.4589      0.00000
    387      55.4996      0.00000
    388      55.6700      0.00000
    389      55.7291      0.00000
    390      56.0540      0.00000
    391      56.1182      0.00000
    392      56.2167      0.00000
    393      56.3385      0.00000
    394      56.4929      0.00000
    395      56.6134      0.00000
    396      56.9231      0.00000
    397      57.0959      0.00000
    398      57.1586      0.00000
    399      57.2926      0.00000
    400      57.4231      0.00000
    401      57.4656      0.00000
    402      57.5902      0.00000
    403      57.6621      0.00000
    404      57.7449      0.00000
    405      57.9968      0.00000
    406      58.0722      0.00000
    407      58.2534      0.00000
    408      58.4301      0.00000
    409      58.4685      0.00000
    410      58.6597      0.00000
    411      58.8573      0.00000
    412      58.8912      0.00000
    413      59.0794      0.00000
    414      59.3141      0.00000
    415      59.4545      0.00000
    416      59.5101      0.00000
    417      59.6151      0.00000
    418      59.6824      0.00000
    419      59.7764      0.00000
    420      59.8498      0.00000
    421      60.1184      0.00000
    422      60.1761      0.00000
    423      60.3371      0.00000
    424      60.5649      0.00000
    425      60.6717      0.00000
    426      60.9872      0.00000
    427      61.1054      0.00000
    428      61.2058      0.00000
    429      61.2794      0.00000
    430      61.3856      0.00000
    431      61.5285      0.00000
    432      61.6773      0.00000
    433      61.7088      0.00000
    434      61.7826      0.00000
    435      61.9495      0.00000
    436      62.2331      0.00000
    437      62.3358      0.00000
    438      62.3895      0.00000
    439      62.4905      0.00000
    440      62.6423      0.00000
    441      62.7440      0.00000
    442      62.9822      0.00000
    443      63.0234      0.00000
    444      63.1427      0.00000
    445      63.2079      0.00000
    446      63.2967      0.00000
    447      63.6525      0.00000
    448      63.6653      0.00000
    449      63.7996      0.00000
    450      63.9929      0.00000
    451      64.1630      0.00000
    452      64.2682      0.00000
    453      64.3901      0.00000
    454      64.4819      0.00000
    455      64.6267      0.00000
    456      64.7830      0.00000
    457      64.7991      0.00000
    458      64.8736      0.00000
    459      65.0658      0.00000
    460      65.1552      0.00000
    461      65.1954      0.00000
    462      65.3064      0.00000
    463      65.5935      0.00000
    464      65.7195      0.00000
    465      65.8469      0.00000
    466      65.9319      0.00000
    467      66.0523      0.00000
    468      66.1888      0.00000
    469      66.3028      0.00000
    470      66.4294      0.00000
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    472      66.7080      0.00000
    473      67.0719      0.00000
    474      67.3373      0.00000
    475      67.4011      0.00000
    476      67.4963      0.00000
    477      67.7435      0.00000
    478      68.0064      0.00000
    479      68.1246      0.00000
    480      68.3163      0.00000
    481      68.7288      0.00000
    482      68.8707      0.00000
    483      69.1400      0.00000
    484      69.2685      0.00000
    485      69.4748      0.00000
    486      69.6685      0.00000
    487      69.9246      0.00000
    488      70.0576      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
 -7.195   0.012  -0.004  -0.032  -0.000  -7.420   0.012  -0.004
  0.012  -7.194  -0.009  -0.002   0.018   0.012  -7.420  -0.009
 -0.004  -0.009  -7.198   0.001  -0.007  -0.004  -0.009  -7.423
 -0.032  -0.002   0.001  -7.196  -0.000  -0.032  -0.002   0.001
 -0.000   0.018  -0.007  -0.000  -7.207  -0.000   0.017  -0.007
 -7.420   0.012  -0.004  -0.032  -0.000  -7.636   0.012  -0.004
  0.012  -7.420  -0.009  -0.002   0.017   0.012  -7.635  -0.009
 -0.004  -0.009  -7.423   0.001  -0.007  -0.004  -0.009  -7.639
 -0.032  -0.002   0.001  -7.421  -0.000  -0.031  -0.002   0.001
 -0.000   0.017  -0.007  -0.000  -7.433  -0.000   0.017  -0.007
 -0.000   0.017   0.000  -0.002  -0.003  -0.000   0.017   0.000
 -0.002   0.034   0.001  -0.003  -0.006  -0.001   0.034   0.001
 -0.020   0.018   0.005   0.001  -0.000  -0.020   0.018   0.005
  0.001  -0.002   0.026  -0.027   0.001   0.001  -0.002   0.026
 -0.011   0.001   0.016   0.021  -0.035  -0.011   0.001   0.016
 -0.025   0.022   0.007   0.001   0.001  -0.025   0.022   0.007
  0.001  -0.005   0.032  -0.034   0.002   0.001  -0.005   0.032
 -0.016   0.001   0.020   0.025  -0.043  -0.016   0.001   0.020
 total augmentation occupancy for first ion, spin component:           1
  2.159  -0.283  -0.144   0.186  -0.116  -3.232   0.327   0.132  -0.220   0.129  -0.027  -0.006   0.035  -0.016   0.046   0.000
 -0.283   2.030  -0.012   0.176   0.048   0.320  -3.067  -0.006  -0.130  -0.094   0.031  -0.017  -0.070   0.029   0.011   0.002
 -0.144  -0.012   2.249  -0.199   0.028   0.143  -0.013  -3.226   0.317  -0.034  -0.114   0.008  -0.013   0.051   0.011   0.001
  0.186   0.176  -0.199   2.176  -0.059  -0.200  -0.133   0.306  -3.238   0.072   0.167  -0.004   0.002   0.081  -0.059  -0.001
 -0.116   0.048   0.028  -0.059   2.218   0.130  -0.100  -0.034   0.062  -3.312   0.068  -0.006  -0.058  -0.009  -0.045   0.011
 -3.232   0.320   0.143  -0.200   0.130   5.288  -0.267  -0.261   0.060  -0.123   0.064   0.016  -0.011   0.017  -0.062  -0.007
  0.327  -3.067  -0.013  -0.133  -0.100  -0.267   5.068   0.074   0.055   0.065  -0.054   0.039   0.066  -0.055  -0.001   0.001
  0.132  -0.006  -3.226   0.306  -0.034  -0.261   0.074   5.115  -0.451  -0.034  -0.006  -0.011  -0.014  -0.052  -0.022   0.004
 -0.220  -0.130   0.317  -3.238   0.062   0.060   0.055  -0.451   5.168  -0.192  -0.294   0.000   0.006  -0.070   0.058   0.002
  0.129  -0.094  -0.034   0.072  -3.312  -0.123   0.065  -0.034  -0.192   5.303  -0.018   0.004   0.081  -0.009   0.024  -0.016
 -0.027   0.031  -0.114   0.167   0.068   0.064  -0.054  -0.006  -0.294  -0.018   2.181  -0.088  -0.050  -0.084   0.051   0.004
 -0.006  -0.017   0.008  -0.004  -0.006   0.016   0.039  -0.011   0.000   0.004  -0.088   0.006   0.002  -0.002  -0.000  -0.000
  0.035  -0.070  -0.013   0.002  -0.058  -0.011   0.066  -0.014   0.006   0.081  -0.050   0.002   0.291  -0.043  -0.029  -0.032
 -0.016   0.029   0.051   0.081  -0.009   0.017  -0.055  -0.052  -0.070  -0.009  -0.084  -0.002  -0.043   0.295   0.017   0.004
  0.046   0.011   0.011  -0.059  -0.045  -0.062  -0.001  -0.022   0.058   0.024   0.051  -0.000  -0.029   0.017   0.282   0.004
  0.000   0.002   0.001  -0.001   0.011  -0.007   0.001   0.004   0.002  -0.016   0.004  -0.000  -0.032   0.004   0.004   0.004
  0.000  -0.005  -0.013  -0.000   0.001   0.001   0.009   0.020  -0.008   0.002   0.011   0.000   0.004  -0.034  -0.002  -0.000
  0.002  -0.002  -0.006   0.000   0.018  -0.006   0.001   0.013   0.007  -0.028  -0.013   0.000   0.004  -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    0.23: 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
 -----------------------------------------------------------------------------------------------
   -.281E+02 -.949E+02 -.921E+01   0.299E+02 0.949E+02 0.808E+01   -.202E+01 0.868E+00 0.252E+01   -.847E-02 -.307E-02 0.318E-02
   0.652E+02 -.562E+02 0.121E+02   -.668E+02 0.557E+02 -.120E+02   0.472E+00 0.890E+00 -.528E+00   0.804E-02 0.940E-02 0.720E-02
   0.579E+01 0.467E+02 -.706E+02   -.595E+01 -.484E+02 0.718E+02   -.726E+00 0.159E+01 0.643E+00   0.554E-02 0.528E-02 0.452E-02
   0.558E+02 0.683E+02 0.313E+02   -.581E+02 -.681E+02 -.272E+02   0.449E+00 0.847E+00 -.453E+01   0.914E-02 0.241E-03 -.110E-01
   0.744E+02 -.812E+02 -.112E+02   -.722E+02 0.843E+02 0.900E+01   -.303E+01 -.251E+01 0.708E+00   0.186E-01 0.272E-01 -.113E-01
   0.350E+02 -.460E+01 -.873E+02   -.393E+02 0.513E+01 0.901E+02   0.331E+01 -.208E+00 -.251E+01   -.112E-01 0.131E-01 0.973E-02
   0.160E+02 -.202E+00 0.542E+02   -.181E+02 -.796E-01 -.528E+02   0.168E+01 -.660E-01 0.846E+00   -.470E-02 0.174E-01 -.128E-01
   -.132E+03 0.169E+03 0.439E+02   0.134E+03 -.173E+03 -.478E+02   -.478E+00 0.267E+01 0.170E+01   -.267E-01 -.994E-02 -.900E-02
   -.464E+00 -.441E+02 -.374E+02   0.109E+01 0.439E+02 0.386E+02   0.837E+00 -.421E+00 -.553E+00   0.128E-02 -.421E-02 0.361E-02
   -.541E+02 0.781E+02 -.195E+02   0.542E+02 -.778E+02 0.198E+02   0.411E+00 -.845E+00 0.784E+00   -.808E-02 -.490E-02 0.447E-02
   0.140E+02 -.273E+02 0.440E+02   -.141E+02 0.264E+02 -.438E+02   -.115E+01 0.957E+00 0.894E+00   0.232E-02 -.825E-02 -.460E-02
   0.427E+02 0.636E+02 0.186E+02   -.419E+02 -.651E+02 -.216E+02   -.149E+00 -.211E+01 0.586E+00   0.842E-02 -.554E-02 0.472E-02
   -.657E+02 -.801E+02 0.158E+01   0.654E+02 0.815E+02 -.206E+01   -.276E+00 0.229E+00 -.151E+01   -.701E-02 0.486E-02 -.220E-02
   -.503E+00 -.228E+02 0.667E+02   0.847E+00 0.226E+02 -.681E+02   0.231E+01 0.800E+00 -.746E+00   -.130E-02 -.861E-02 -.469E-02
   0.419E+02 0.111E+02 -.586E+02   -.431E+02 -.102E+02 0.612E+02   0.580E+00 0.117E+00 -.600E-01   0.689E-02 -.126E-01 0.174E-02
   -.729E+02 -.273E+02 0.229E+02   0.743E+02 0.280E+02 -.233E+02   0.732E+00 -.110E+01 0.319E+00   -.237E-02 0.115E-01 0.228E-02
 -----------------------------------------------------------------------------------------------
   -.296E+01 -.174E+01 0.145E+01   -.142E-13 -.639E-13 -.320E-13   0.297E+01 0.171E+01 -.143E+01   -.958E-02 0.319E-01 -.141E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.76038      4.05443      6.15964        -0.236486      0.880941      1.391990
      3.56129      3.15587      0.15870        -1.102331      0.453725     -0.424658
      2.38650      1.16021      4.76551        -0.874669     -0.067546      1.856755
      3.16210      0.73587      2.33292        -1.796816      0.979346     -0.491874
      3.23575      3.10195      3.44976        -0.850747      0.541592     -1.471803
      5.63936      1.65790      4.99022        -1.013849      0.330054      0.247854
      5.44123      1.84991      1.59098        -0.468896     -0.329873      2.318877
      0.35344      0.31496      3.30854         1.357798     -1.115024     -2.174163
      1.76316      4.45832      5.16863         1.465619     -0.536594      0.631682
      0.40113      6.46235      0.03376         0.577905     -0.582559      1.082928
      1.93302      4.80083      1.86223        -1.228353      0.052982      1.007752
      3.65781      0.13967      0.19939         0.646060     -3.543732     -2.410031
      6.45886      3.52788      3.48502        -0.586524      1.692569     -1.984925
      4.89694      4.92620      2.08725         2.657468      0.646487     -2.100928
      4.36280      5.54467      4.25695        -0.612314      0.964928      2.638155
      1.22512      2.44138      0.82486         2.064618     -0.370615     -0.120278
 -----------------------------------------------------------------------------------
    total drift:                               -0.001519     -0.003319     -0.002664


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.46306419 eV

  energy  without entropy=     -175.49461477  energy(sigma->0) =     -175.47358105
 
 d Force = 0.1366243E-02[-0.102E-01, 0.130E-01]  d Energy = 0.1465351E-02-0.991E-04
 d Force =-0.1918488E+01[-0.210E+01,-0.173E+01]  d Ewald  =-0.1918417E+01-0.710E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9998

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.463064  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.748588 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= 1.985 BETA=-0.990
     LOOP+:  cpu time    3.35: 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    1.29: 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  :  1624
 total energy-change (2. order) :-0.2453767E-02  ( 0.2802297E-05)
 number of electron     112.0000005 magnetization 
 augmentation part       25.2608311 magnetization 

 Broyden mixing:
  rms(total) = 0.36622E-02    rms(broyden)= 0.36547E-02
  rms(prec ) = 0.58957E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6479.69220311
  -Hartree energ DENC   =     -1001.14502122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80391255
  PAW double counting   =     15416.71506899   -14564.08688015
  entropy T*S    EENTRO =         0.02664690
  eigenvalues    EBANDS =      -256.81036004
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46553072 eV

  energy without entropy =     -175.49217762  energy(sigma->0) =     -175.47441302


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




----------------------------------------- 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    0.38: 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) :-0.3143526E-03  (-0.3698083E-03)
 number of electron     112.0000005 magnetization 
 augmentation part       25.2619053 magnetization 

 Broyden mixing:
  rms(total) = 0.37023E-02    rms(broyden)= 0.36990E-02
  rms(prec ) = 0.75054E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5080
  0.5080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6479.69220311
  -Hartree energ DENC   =     -1001.14213544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80399068
  PAW double counting   =     15416.34437152   -14563.71656192
  entropy T*S    EENTRO =         0.02702109
  eigenvalues    EBANDS =      -256.81347700
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46584507 eV

  energy without entropy =     -175.49286616  energy(sigma->0) =     -175.47485210


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




----------------------------------------- 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    0.63

 eigenvalue-minimisations  :   810
 total energy-change (2. order) : 0.1842535E-04  (-0.7504191E-05)
 number of electron     112.0000005 magnetization 
 augmentation part       25.2619053 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6479.69220311
  -Hartree energ DENC   =     -1001.14404245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80416063
  PAW double counting   =     15416.28647808   -14563.65899364
  entropy T*S    EENTRO =         0.02681490
  eigenvalues    EBANDS =      -256.81085026
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46582665 eV

  energy without entropy =     -175.49264155  energy(sigma->0) =     -175.47476495


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




 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 -36.4337       2 -36.8090       3 -36.4223       4 -36.3601       5 -33.9371
       6 -33.8084       7 -33.6327       8 -33.8472       9 -34.7335      10 -34.7361
      11 -34.9936      12 -34.8112      13 -38.7658      14 -38.9058      15 -38.6090
      16 -38.6042
 
 
 
 E-fermi :   6.6570     XC(G=0): -12.6499     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0160      2.00000
      2     -24.5204      2.00000
      3     -24.4631      2.00000
      4     -24.3550      2.00000
      5     -24.3158      2.00000
      6     -24.2912      2.00000
      7     -24.1938      2.00000
      8     -24.1651      2.00000
      9     -24.1251      2.00000
     10     -24.0063      2.00000
     11     -23.6606      2.00000
     12     -23.4603      2.00000
     13      -1.3852      2.00000
     14       1.1094      2.00000
     15       1.4649      2.00000
     16       1.5395      2.00000
     17       1.7217      2.00000
     18       1.8628      2.00000
     19       2.0466      2.00000
     20       2.1308      2.00000
     21       2.2167      2.00000
     22       2.3505      2.00000
     23       2.3675      2.00000
     24       2.6003      2.00000
     25       2.6930      2.00000
     26       2.8023      2.00000
     27       2.9101      2.00000
     28       3.0770      2.00000
     29       3.1547      2.00000
     30       3.2610      2.00000
     31       3.3692      2.00000
     32       3.6152      2.00000
     33       3.6621      2.00000
     34       3.7022      2.00000
     35       3.7467      2.00000
     36       3.8214      2.00000
     37       3.9355      2.00000
     38       4.1005      2.00000
     39       4.2672      2.00000
     40       4.3121      2.00000
     41       4.3175      2.00000
     42       4.4622      2.00000
     43       4.7525      2.00000
     44       4.8143      2.00000
     45       4.8980      2.00000
     46       4.9720      2.00000
     47       5.2192      2.00000
     48       5.2863      2.00000
     49       5.3075      2.00000
     50       5.5035      2.00000
     51       5.5872      2.00000
     52       5.6367      2.00000
     53       5.8080      2.00000
     54       6.2223      2.00000
     55       6.3772      2.00501
     56       6.5518      2.01239
     57       6.7466      0.05203
     58       6.8135     -0.06943
     59       7.0805     -0.00001
     60       7.3107     -0.00000
     61       7.3424     -0.00000
     62       7.4285     -0.00000
     63       7.6579     -0.00000
     64       7.9212     -0.00000
     65       7.9544     -0.00000
     66       7.9962     -0.00000
     67       8.0354     -0.00000
     68       8.2068     -0.00000
     69       8.3951     -0.00000
     70       8.5383     -0.00000
     71       8.6592     -0.00000
     72       8.7936     -0.00000
     73       8.8755     -0.00000
     74       8.9620     -0.00000
     75       9.1419     -0.00000
     76       9.2323     -0.00000
     77       9.3795     -0.00000
     78       9.4042     -0.00000
     79       9.6270     -0.00000
     80       9.6624     -0.00000
     81       9.7435     -0.00000
     82       9.8529     -0.00000
     83       9.9565      0.00000
     84      10.0443      0.00000
     85      10.2036      0.00000
     86      10.3914      0.00000
     87      10.4413      0.00000
     88      10.5001      0.00000
     89      10.6587      0.00000
     90      10.7462      0.00000
     91      10.8165      0.00000
     92      10.9223      0.00000
     93      11.0160      0.00000
     94      11.0729      0.00000
     95      11.2484      0.00000
     96      11.4354      0.00000
     97      11.5102      0.00000
     98      11.6331      0.00000
     99      11.8662      0.00000
    100      12.1812      0.00000
    101      12.4148      0.00000
    102      12.5262      0.00000
    103      12.6739      0.00000
    104      12.7903      0.00000
    105      13.3304      0.00000
    106      14.8357      0.00000
    107      15.1380      0.00000
    108      15.6028      0.00000
    109      15.7352      0.00000
    110      16.4026      0.00000
    111      16.7490      0.00000
    112      16.9519      0.00000
    113      17.4189      0.00000
    114      17.5092      0.00000
    115      17.7144      0.00000
    116      17.9288      0.00000
    117      18.2171      0.00000
    118      18.4649      0.00000
    119      18.8823      0.00000
    120      19.0076      0.00000
    121      19.1588      0.00000
    122      19.3445      0.00000
    123      19.5752      0.00000
    124      19.8235      0.00000
    125      19.9578      0.00000
    126      20.2068      0.00000
    127      20.2823      0.00000
    128      20.2949      0.00000
    129      20.2969      0.00000
    130      20.3711      0.00000
    131      20.5967      0.00000
    132      20.9295      0.00000
    133      21.2369      0.00000
    134      21.4460      0.00000
    135      21.7217      0.00000
    136      21.8944      0.00000
    137      22.0438      0.00000
    138      22.1161      0.00000
    139      22.2212      0.00000
    140      22.5281      0.00000
    141      22.6519      0.00000
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    450      63.9976      0.00000
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    483      69.1268      0.00000
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    487      69.8834      0.00000
    488      70.0354      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   0.012  -0.004  -0.032  -0.000  -7.422   0.012  -0.004
  0.012  -7.195  -0.010  -0.002   0.018   0.012  -7.421  -0.010
 -0.004  -0.010  -7.200   0.001  -0.006  -0.004  -0.010  -7.426
 -0.032  -0.002   0.001  -7.198   0.000  -0.032  -0.002   0.001
 -0.000   0.018  -0.006   0.000  -7.208  -0.000   0.018  -0.006
 -7.422   0.012  -0.004  -0.032  -0.000  -7.637   0.012  -0.004
  0.012  -7.421  -0.010  -0.002   0.018   0.012  -7.636  -0.009
 -0.004  -0.010  -7.426   0.001  -0.006  -0.004  -0.009  -7.641
 -0.032  -0.002   0.001  -7.424   0.000  -0.032  -0.002   0.001
 -0.000   0.018  -0.006   0.000  -7.434  -0.000   0.018  -0.006
 -0.000   0.017   0.000  -0.002  -0.002   0.000   0.017   0.000
 -0.001   0.034   0.002  -0.004  -0.005  -0.001   0.034   0.002
 -0.020   0.021   0.005   0.001  -0.001  -0.020   0.021   0.005
  0.001  -0.002   0.030  -0.028   0.001   0.001  -0.002   0.030
 -0.011   0.001   0.016   0.024  -0.035  -0.011   0.001   0.016
 -0.026   0.027   0.007   0.001   0.001  -0.026   0.026   0.007
  0.001  -0.004   0.037  -0.035   0.001   0.001  -0.004   0.037
 -0.015   0.001   0.020   0.029  -0.044  -0.016   0.001   0.021
 total augmentation occupancy for first ion, spin component:           1
  2.135  -0.287  -0.152   0.179  -0.117  -3.198   0.333   0.142  -0.214   0.128  -0.036  -0.006   0.037  -0.015   0.046   0.000
 -0.287   2.008  -0.016   0.180   0.039   0.326  -3.039  -0.005  -0.140  -0.078   0.031  -0.017  -0.077   0.028   0.010   0.002
 -0.152  -0.016   2.232  -0.198   0.031   0.153  -0.012  -3.205   0.315  -0.038  -0.111   0.007  -0.017   0.044   0.011   0.001
  0.179   0.180  -0.198   2.158  -0.077  -0.194  -0.143   0.304  -3.209   0.097   0.180  -0.004   0.001   0.082  -0.067  -0.001
 -0.117   0.039   0.031  -0.077   2.190   0.129  -0.084  -0.038   0.088  -3.275   0.066  -0.006  -0.057  -0.010  -0.045   0.011
 -3.198   0.326   0.153  -0.194   0.129   5.244  -0.279  -0.272   0.060  -0.121   0.076   0.015  -0.011   0.017  -0.063  -0.007
  0.333  -3.039  -0.012  -0.143  -0.084  -0.279   5.039   0.076   0.070   0.048  -0.048   0.039   0.076  -0.054  -0.001   0.002
  0.142  -0.005  -3.205   0.304  -0.038  -0.272   0.076   5.087  -0.449  -0.031  -0.008  -0.010  -0.013  -0.043  -0.022   0.004
 -0.214  -0.140   0.315  -3.209   0.088   0.060   0.070  -0.449   5.125  -0.222  -0.313   0.001   0.005  -0.071   0.068   0.002
  0.128  -0.078  -0.038   0.097  -3.275  -0.121   0.048  -0.031  -0.222   5.257  -0.023   0.005   0.080  -0.009   0.024  -0.016
 -0.036   0.031  -0.111   0.180   0.066   0.076  -0.048  -0.008  -0.313  -0.023   2.168  -0.088  -0.050  -0.078   0.052   0.004
 -0.006  -0.017   0.007  -0.004  -0.006   0.015   0.039  -0.010   0.001   0.005  -0.088   0.006   0.002  -0.003  -0.001  -0.000
  0.037  -0.077  -0.017   0.001  -0.057  -0.011   0.076  -0.013   0.005   0.080  -0.050   0.002   0.290  -0.043  -0.027  -0.032
 -0.015   0.028   0.044   0.082  -0.010   0.017  -0.054  -0.043  -0.071  -0.009  -0.078  -0.003  -0.043   0.295   0.016   0.004
  0.046   0.010   0.011  -0.067  -0.045  -0.063  -0.001  -0.022   0.068   0.024   0.052  -0.001  -0.027   0.016   0.280   0.004
  0.000   0.002   0.001  -0.001   0.011  -0.007   0.002   0.004   0.002  -0.016   0.004  -0.000  -0.032   0.004   0.004   0.004
  0.000  -0.006  -0.013   0.000   0.001   0.000   0.010   0.021  -0.009   0.002   0.012   0.000   0.004  -0.034  -0.002  -0.000
  0.002  -0.001  -0.006   0.001   0.018  -0.006   0.001   0.013   0.007  -0.029  -0.013   0.000   0.004  -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
 -----------------------------------------------------------------------------------------------
   -.283E+02 -.953E+02 -.568E+01   0.302E+02 0.952E+02 0.440E+01   -.205E+01 0.878E+00 0.243E+01   -.501E-03 -.254E-02 -.291E-02
   0.649E+02 -.579E+02 0.153E+02   -.665E+02 0.575E+02 -.152E+02   0.503E+00 0.953E+00 -.517E+00   -.439E-02 -.885E-02 -.339E-02
   0.821E+01 0.485E+02 -.716E+02   -.839E+01 -.503E+02 0.730E+02   -.794E+00 0.160E+01 0.545E+00   0.953E-03 -.872E-03 0.744E-03
   0.557E+02 0.703E+02 0.307E+02   -.579E+02 -.702E+02 -.265E+02   0.406E+00 0.783E+00 -.457E+01   -.264E-02 0.248E-02 0.366E-02
   0.735E+02 -.856E+02 -.143E+02   -.712E+02 0.891E+02 0.122E+02   -.301E+01 -.272E+01 0.774E+00   -.659E-02 -.218E-01 0.752E-02
   0.333E+02 -.366E+01 -.870E+02   -.374E+02 0.405E+01 0.898E+02   0.327E+01 -.145E+00 -.250E+01   -.681E-03 -.720E-02 -.621E-02
   0.140E+02 0.141E+00 0.544E+02   -.159E+02 -.366E+00 -.530E+02   0.154E+01 -.156E+00 0.886E+00   -.774E-03 -.740E-02 0.160E-02
   -.132E+03 0.170E+03 0.401E+02   0.134E+03 -.174E+03 -.439E+02   -.467E+00 0.261E+01 0.165E+01   0.727E-02 0.144E-01 0.102E-01
   -.811E+00 -.445E+02 -.369E+02   0.148E+01 0.443E+02 0.381E+02   0.862E+00 -.377E+00 -.530E+00   0.176E-02 -.434E-04 -.169E-02
   -.538E+02 0.781E+02 -.168E+02   0.540E+02 -.779E+02 0.171E+02   0.402E+00 -.829E+00 0.664E+00   0.335E-02 0.716E-02 -.296E-02
   0.151E+02 -.273E+02 0.437E+02   -.152E+02 0.264E+02 -.436E+02   -.128E+01 0.873E+00 0.867E+00   0.447E-03 0.209E-02 0.785E-03
   0.423E+02 0.648E+02 0.207E+02   -.415E+02 -.663E+02 -.238E+02   -.232E-01 -.209E+01 0.556E+00   -.360E-02 0.551E-02 -.395E-02
   -.653E+02 -.814E+02 -.751E-01   0.650E+02 0.829E+02 -.383E+00   -.223E+00 0.301E+00 -.148E+01   0.164E-02 -.617E-02 0.600E-03
   -.109E+01 -.234E+02 0.652E+02   0.147E+01 0.232E+02 -.666E+02   0.226E+01 0.817E+00 -.721E+00   -.107E-02 0.310E-02 0.325E-02
   0.417E+02 0.132E+02 -.600E+02   -.429E+02 -.123E+02 0.628E+02   0.566E+00 0.225E-01 -.142E-01   -.298E-02 0.873E-02 0.605E-03
   -.701E+02 -.277E+02 0.242E+02   0.713E+02 0.284E+02 -.246E+02   0.656E+00 -.102E+01 0.247E+00   0.335E-02 -.772E-02 -.166E-02
 -----------------------------------------------------------------------------------------------
   -.262E+01 -.148E+01 0.171E+01   -.426E-13 0.711E-13 0.426E-13   0.263E+01 0.150E+01 -.172E+01   -.447E-02 -.191E-01 0.624E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.75562      4.05674      6.17545        -0.215825      0.862241      1.149060
      3.55612      3.14697      0.16516        -1.040189      0.576004     -0.468812
      2.39091      1.17518      4.76141        -0.970777     -0.194967      1.968183
      3.16339      0.73957      2.33250        -1.857889      0.910505     -0.452846
      3.23445      3.09526      3.44090        -0.746719      0.764467     -1.343266
      5.63405      1.65648      4.99173        -0.891642      0.237906      0.281606
      5.43922      1.85059      1.58585        -0.363704     -0.388607      2.323598
      0.35416      0.31927      3.30056         1.317421     -1.014988     -2.052749
      1.75802      4.45866      5.16601         1.535538     -0.548537      0.635157
      0.40511      6.46179      0.04096         0.558036     -0.591096      0.963179
      1.94096      4.80380      1.86538        -1.402857     -0.040978      0.946992
      3.64838      0.13766      0.20431         0.787066     -3.528306     -2.619418
      6.45717      3.52280      3.48626        -0.538349      1.796406     -1.938639
      4.89926      4.92252      2.08272         2.636443      0.625166     -2.082325
      4.36203      5.55140      4.24564        -0.628505      0.846058      2.807906
      1.23400      2.43794      0.82798         1.827431     -0.313084     -0.118860
 -----------------------------------------------------------------------------------
    total drift:                                0.005480     -0.001809     -0.001234


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.46582665 eV

  energy  without entropy=     -175.49264155  energy(sigma->0) =     -175.47476495
 
 d Force = 0.2687889E-02[-0.934E-02, 0.147E-01]  d Energy = 0.2762460E-02-0.746E-04
 d Force =-0.1724271E+01[-0.191E+01,-0.153E+01]  d Ewald  =-0.1724189E+01-0.818E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9995

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.465827  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.751350 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= 1.986 BETA=-0.990
     LOOP+:  cpu time    3.39: real time    3.41


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: 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  :  1624
 total energy-change (2. order) :-0.2650507E-02  (-0.6932102E-04)
 number of electron     112.0000021 magnetization 
 augmentation part       25.2613502 magnetization 

 Broyden mixing:
  rms(total) = 0.38686E-02    rms(broyden)= 0.38579E-02
  rms(prec ) = 0.57175E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6478.14989365
  -Hartree energ DENC   =     -1002.63904449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.80948818
  PAW double counting   =     15409.09030900   -14556.48175413
  entropy T*S    EENTRO =         0.02198781
  eigenvalues    EBANDS =      -256.83174241
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46849558 eV

  energy without entropy =     -175.49048339  energy(sigma->0) =     -175.47582485


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




----------------------------------------- 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) :-0.3828460E-03  (-0.4380304E-03)
 number of electron     112.0000021 magnetization 
 augmentation part       25.2611108 magnetization 

 Broyden mixing:
  rms(total) = 0.37251E-02    rms(broyden)= 0.37196E-02
  rms(prec ) = 0.71447E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5421
  0.5421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6478.14989365
  -Hartree energ DENC   =     -1002.60618369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81091271
  PAW double counting   =     15408.33772663   -14555.73149042
  entropy T*S    EENTRO =         0.02185185
  eigenvalues    EBANDS =      -256.86110690
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46887842 eV

  energy without entropy =     -175.49073028  energy(sigma->0) =     -175.47616237


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




----------------------------------------- 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    0.33: 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  :   830
 total energy-change (2. order) : 0.1316189E-04  (-0.1147459E-04)
 number of electron     112.0000021 magnetization 
 augmentation part       25.2611108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6478.14989365
  -Hartree energ DENC   =     -1002.62480809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81007884
  PAW double counting   =     15408.32000824   -14555.71337520
  entropy T*S    EENTRO =         0.02196867
  eigenvalues    EBANDS =      -256.84381686
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46886526 eV

  energy without entropy =     -175.49083393  energy(sigma->0) =     -175.47618815


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




 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 -36.4349       2 -36.8088       3 -36.4281       4 -36.3649       5 -33.9228
       6 -33.8173       7 -33.6325       8 -33.8446       9 -34.7464      10 -34.7381
      11 -34.9893      12 -34.8033      13 -38.7657      14 -38.8979      15 -38.6163
      16 -38.6215
 
 
 
 E-fermi :   6.6583     XC(G=0): -12.6501     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9974      2.00000
      2     -24.5187      2.00000
      3     -24.4549      2.00000
      4     -24.3545      2.00000
      5     -24.3047      2.00000
      6     -24.2891      2.00000
      7     -24.1921      2.00000
      8     -24.1671      2.00000
      9     -24.1280      2.00000
     10     -24.0075      2.00000
     11     -23.6566      2.00000
     12     -23.4747      2.00000
     13      -1.3840      2.00000
     14       1.1088      2.00000
     15       1.4578      2.00000
     16       1.5444      2.00000
     17       1.7178      2.00000
     18       1.8548      2.00000
     19       2.0471      2.00000
     20       2.1271      2.00000
     21       2.2111      2.00000
     22       2.3490      2.00000
     23       2.3674      2.00000
     24       2.5989      2.00000
     25       2.6891      2.00000
     26       2.7962      2.00000
     27       2.8976      2.00000
     28       3.0810      2.00000
     29       3.1546      2.00000
     30       3.2645      2.00000
     31       3.3673      2.00000
     32       3.6181      2.00000
     33       3.6608      2.00000
     34       3.6966      2.00000
     35       3.7513      2.00000
     36       3.8254      2.00000
     37       3.9271      2.00000
     38       4.1059      2.00000
     39       4.2714      2.00000
     40       4.3101      2.00000
     41       4.3178      2.00000
     42       4.4649      2.00000
     43       4.7488      2.00000
     44       4.8062      2.00000
     45       4.9012      2.00000
     46       4.9680      2.00000
     47       5.2203      2.00000
     48       5.2908      2.00000
     49       5.3108      2.00000
     50       5.5104      2.00000
     51       5.5857      2.00000
     52       5.6225      2.00000
     53       5.8073      2.00000
     54       6.2285      2.00001
     55       6.3666      2.00332
     56       6.5589      1.99164
     57       6.7444      0.07076
     58       6.8234     -0.06572
     59       7.0801     -0.00001
     60       7.2953     -0.00000
     61       7.3443     -0.00000
     62       7.4422     -0.00000
     63       7.6732     -0.00000
     64       7.9070     -0.00000
     65       7.9361     -0.00000
     66       7.9957     -0.00000
     67       8.0470     -0.00000
     68       8.2282     -0.00000
     69       8.3739     -0.00000
     70       8.5397     -0.00000
     71       8.6584     -0.00000
     72       8.7882     -0.00000
     73       8.8732     -0.00000
     74       8.9626     -0.00000
     75       9.1391     -0.00000
     76       9.2378     -0.00000
     77       9.3789     -0.00000
     78       9.4006     -0.00000
     79       9.6273     -0.00000
     80       9.6548     -0.00000
     81       9.7406     -0.00000
     82       9.8566     -0.00000
     83       9.9488     -0.00000
     84      10.0462      0.00000
     85      10.2067      0.00000
     86      10.3899      0.00000
     87      10.4354      0.00000
     88      10.5105      0.00000
     89      10.6531      0.00000
     90      10.7563      0.00000
     91      10.8149      0.00000
     92      10.9306      0.00000
     93      11.0200      0.00000
     94      11.0904      0.00000
     95      11.2523      0.00000
     96      11.4435      0.00000
     97      11.5268      0.00000
     98      11.6193      0.00000
     99      11.8482      0.00000
    100      12.1798      0.00000
    101      12.4086      0.00000
    102      12.5305      0.00000
    103      12.6765      0.00000
    104      12.7951      0.00000
    105      13.3160      0.00000
    106      14.8536      0.00000
    107      15.1442      0.00000
    108      15.6008      0.00000
    109      15.7373      0.00000
    110      16.3978      0.00000
    111      16.7507      0.00000
    112      16.9476      0.00000
    113      17.4144      0.00000
    114      17.5034      0.00000
    115      17.7013      0.00000
    116      17.9174      0.00000
    117      18.2088      0.00000
    118      18.4585      0.00000
    119      18.9022      0.00000
    120      19.0142      0.00000
    121      19.1614      0.00000
    122      19.3537      0.00000
    123      19.5687      0.00000
    124      19.8165      0.00000
    125      19.9644      0.00000
    126      20.2201      0.00000
    127      20.2828      0.00000
    128      20.2884      0.00000
    129      20.2971      0.00000
    130      20.3795      0.00000
    131      20.6046      0.00000
    132      20.9219      0.00000
    133      21.2225      0.00000
    134      21.4389      0.00000
    135      21.7108      0.00000
    136      21.8888      0.00000
    137      22.0393      0.00000
    138      22.1135      0.00000
    139      22.2085      0.00000
    140      22.5163      0.00000
    141      22.6500      0.00000
    142      22.8939      0.00000
    143      23.0732      0.00000
    144      23.1920      0.00000
    145      23.5763      0.00000
    146      23.7338      0.00000
    147      23.7572      0.00000
    148      24.0730      0.00000
    149      24.1627      0.00000
    150      24.2731      0.00000
    151      24.4431      0.00000
    152      24.9001      0.00000
    153      25.0309      0.00000
    154      25.1219      0.00000
    155      25.1711      0.00000
    156      25.4937      0.00000
    157      25.6488      0.00000
    158      25.9610      0.00000
    159      26.2713      0.00000
    160      26.3251      0.00000
    161      26.4910      0.00000
    162      26.9694      0.00000
    163      27.0524      0.00000
    164      27.2415      0.00000
    165      27.5188      0.00000
    166      27.5349      0.00000
    167      27.7267      0.00000
    168      28.0543      0.00000
    169      28.2413      0.00000
    170      28.4089      0.00000
    171      28.4744      0.00000
    172      28.5751      0.00000
    173      28.7964      0.00000
    174      28.9380      0.00000
    175      29.2126      0.00000
    176      29.3844      0.00000
    177      29.6801      0.00000
    178      30.0313      0.00000
    179      30.2896      0.00000
    180      30.4385      0.00000
    181      30.6235      0.00000
    182      30.8127      0.00000
    183      30.9881      0.00000
    184      31.0301      0.00000
    185      31.3427      0.00000
    186      31.4982      0.00000
    187      31.6924      0.00000
    188      31.8825      0.00000
    189      31.9806      0.00000
    190      32.0703      0.00000
    191      32.4256      0.00000
    192      32.4975      0.00000
    193      32.6909      0.00000
    194      33.0267      0.00000
    195      33.1302      0.00000
    196      33.2211      0.00000
    197      33.3470      0.00000
    198      33.3855      0.00000
    199      33.5892      0.00000
    200      33.6586      0.00000
    201      33.7983      0.00000
    202      33.8893      0.00000
    203      34.0529      0.00000
    204      34.0923      0.00000
    205      34.2543      0.00000
    206      34.4228      0.00000
    207      34.4675      0.00000
    208      34.5372      0.00000
    209      34.6841      0.00000
    210      34.8070      0.00000
    211      34.9241      0.00000
    212      35.1413      0.00000
    213      35.2374      0.00000
    214      35.5244      0.00000
    215      35.5804      0.00000
    216      35.7278      0.00000
    217      35.7974      0.00000
    218      36.0110      0.00000
    219      36.2532      0.00000
    220      36.3552      0.00000
    221      36.4804      0.00000
    222      36.6487      0.00000
    223      36.8545      0.00000
    224      36.9605      0.00000
    225      37.2720      0.00000
    226      37.3381      0.00000
    227      37.5564      0.00000
    228      37.6960      0.00000
    229      37.7854      0.00000
    230      37.9719      0.00000
    231      38.0142      0.00000
    232      38.2351      0.00000
    233      38.4126      0.00000
    234      38.5157      0.00000
    235      38.6811      0.00000
    236      38.8469      0.00000
    237      39.0162      0.00000
    238      39.0647      0.00000
    239      39.1694      0.00000
    240      39.2817      0.00000
    241      39.3565      0.00000
    242      39.6253      0.00000
    243      39.6599      0.00000
    244      39.8309      0.00000
    245      39.9508      0.00000
    246      40.1667      0.00000
    247      40.2900      0.00000
    248      40.3669      0.00000
    249      40.5134      0.00000
    250      40.6104      0.00000
    251      40.7669      0.00000
    252      40.8597      0.00000
    253      40.9437      0.00000
    254      41.1430      0.00000
    255      41.2728      0.00000
    256      41.2837      0.00000
    257      41.4445      0.00000
    258      41.5367      0.00000
    259      41.5642      0.00000
    260      41.6260      0.00000
    261      41.7191      0.00000
    262      41.7327      0.00000
    263      41.7508      0.00000
    264      41.8217      0.00000
    265      41.8366      0.00000
    266      41.8455      0.00000
    267      41.8815      0.00000
    268      41.8984      0.00000
    269      41.9171      0.00000
    270      41.9556      0.00000
    271      41.9655      0.00000
    272      41.9875      0.00000
    273      42.0065      0.00000
    274      42.0291      0.00000
    275      42.0568      0.00000
    276      42.0768      0.00000
    277      42.0914      0.00000
    278      42.1215      0.00000
    279      42.1429      0.00000
    280      42.1702      0.00000
    281      42.2124      0.00000
    282      42.2512      0.00000
    283      42.2561      0.00000
    284      42.2906      0.00000
    285      42.3221      0.00000
    286      42.3706      0.00000
    287      42.4110      0.00000
    288      42.5105      0.00000
    289      42.6170      0.00000
    290      42.6621      0.00000
    291      42.7581      0.00000
    292      42.9350      0.00000
    293      43.1292      0.00000
    294      43.2254      0.00000
    295      43.3779      0.00000
    296      43.5396      0.00000
    297      43.6992      0.00000
    298      43.8327      0.00000
    299      43.9784      0.00000
    300      44.3229      0.00000
    301      44.3880      0.00000
    302      44.6169      0.00000
    303      44.7570      0.00000
    304      44.9380      0.00000
    305      45.1328      0.00000
    306      45.2681      0.00000
    307      45.3462      0.00000
    308      45.4084      0.00000
    309      45.5266      0.00000
    310      45.8560      0.00000
    311      46.0339      0.00000
    312      46.2495      0.00000
    313      46.3333      0.00000
    314      46.4033      0.00000
    315      46.6482      0.00000
    316      46.7980      0.00000
    317      46.9237      0.00000
    318      46.9504      0.00000
    319      47.0184      0.00000
    320      47.1908      0.00000
    321      47.2599      0.00000
    322      47.2996      0.00000
    323      47.3801      0.00000
    324      47.4290      0.00000
    325      47.4941      0.00000
    326      47.5061      0.00000
    327      47.6540      0.00000
    328      47.6685      0.00000
    329      47.7294      0.00000
    330      47.8174      0.00000
    331      47.8416      0.00000
    332      47.9903      0.00000
    333      48.0104      0.00000
    334      48.0752      0.00000
    335      48.2312      0.00000
    336      48.3472      0.00000
    337      48.3691      0.00000
    338      48.4516      0.00000
    339      48.4619      0.00000
    340      48.7806      0.00000
    341      48.8863      0.00000
    342      49.0807      0.00000
    343      49.0880      0.00000
    344      49.4023      0.00000
    345      49.6308      0.00000
    346      49.8492      0.00000
    347      49.8896      0.00000
    348      50.0135      0.00000
    349      50.0751      0.00000
    350      50.2556      0.00000
    351      50.4560      0.00000
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    366      52.7051      0.00000
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    368      53.0054      0.00000
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    384      55.1947      0.00000
    385      55.4048      0.00000
    386      55.4570      0.00000
    387      55.5064      0.00000
    388      55.7058      0.00000
    389      55.7519      0.00000
    390      56.0868      0.00000
    391      56.1213      0.00000
    392      56.2454      0.00000
    393      56.3491      0.00000
    394      56.4840      0.00000
    395      56.6105      0.00000
    396      56.9273      0.00000
    397      57.1054      0.00000
    398      57.1618      0.00000
    399      57.3043      0.00000
    400      57.4425      0.00000
    401      57.4761      0.00000
    402      57.5606      0.00000
    403      57.6769      0.00000
    404      57.7562      0.00000
    405      57.9726      0.00000
    406      58.0850      0.00000
    407      58.2269      0.00000
    408      58.4238      0.00000
    409      58.5015      0.00000
    410      58.6643      0.00000
    411      58.8375      0.00000
    412      58.8910      0.00000
    413      59.0907      0.00000
    414      59.3466      0.00000
    415      59.4611      0.00000
    416      59.5533      0.00000
    417      59.5620      0.00000
    418      59.6858      0.00000
    419      59.7650      0.00000
    420      59.8789      0.00000
    421      60.1111      0.00000
    422      60.1443      0.00000
    423      60.3262      0.00000
    424      60.5770      0.00000
    425      60.6492      0.00000
    426      61.0091      0.00000
    427      61.0831      0.00000
    428      61.1855      0.00000
    429      61.2429      0.00000
    430      61.3602      0.00000
    431      61.5074      0.00000
    432      61.6616      0.00000
    433      61.6835      0.00000
    434      61.7927      0.00000
    435      61.9850      0.00000
    436      62.2788      0.00000
    437      62.3369      0.00000
    438      62.3662      0.00000
    439      62.4423      0.00000
    440      62.6499      0.00000
    441      62.7815      0.00000
    442      62.9921      0.00000
    443      63.0076      0.00000
    444      63.1693      0.00000
    445      63.2322      0.00000
    446      63.2516      0.00000
    447      63.6236      0.00000
    448      63.6943      0.00000
    449      63.8061      0.00000
    450      64.0085      0.00000
    451      64.1882      0.00000
    452      64.2549      0.00000
    453      64.4055      0.00000
    454      64.4723      0.00000
    455      64.6227      0.00000
    456      64.7125      0.00000
    457      64.8243      0.00000
    458      64.8426      0.00000
    459      65.0451      0.00000
    460      65.1277      0.00000
    461      65.2393      0.00000
    462      65.3917      0.00000
    463      65.5715      0.00000
    464      65.6649      0.00000
    465      65.8523      0.00000
    466      65.9432      0.00000
    467      66.0912      0.00000
    468      66.2253      0.00000
    469      66.3194      0.00000
    470      66.3954      0.00000
    471      66.5749      0.00000
    472      66.7082      0.00000
    473      67.0936      0.00000
    474      67.3403      0.00000
    475      67.3912      0.00000
    476      67.5508      0.00000
    477      67.7370      0.00000
    478      67.9693      0.00000
    479      68.0308      0.00000
    480      68.2971      0.00000
    481      68.7313      0.00000
    482      68.8615      0.00000
    483      69.1404      0.00000
    484      69.2459      0.00000
    485      69.4131      0.00000
    486      69.6998      0.00000
    487      69.9046      0.00000
    488      70.0363      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
 -7.197   0.012  -0.003  -0.032  -0.000  -7.423   0.012  -0.003
  0.012  -7.195  -0.010  -0.002   0.019   0.012  -7.421  -0.010
 -0.003  -0.010  -7.202   0.001  -0.006  -0.003  -0.010  -7.427
 -0.032  -0.002   0.001  -7.200   0.000  -0.032  -0.002   0.001
 -0.000   0.019  -0.006   0.000  -7.209  -0.000   0.019  -0.006
 -7.423   0.012  -0.003  -0.032  -0.000  -7.638   0.012  -0.003
  0.012  -7.421  -0.010  -0.002   0.019   0.012  -7.636  -0.010
 -0.003  -0.010  -7.427   0.001  -0.006  -0.003  -0.010  -7.643
 -0.032  -0.002   0.001  -7.426   0.000  -0.032  -0.002   0.001
 -0.000   0.019  -0.006   0.000  -7.435  -0.000   0.019  -0.006
  0.000   0.017   0.001  -0.002  -0.002   0.000   0.017   0.001
 -0.001   0.035   0.002  -0.004  -0.004  -0.000   0.035   0.002
 -0.021   0.025   0.005   0.001  -0.002  -0.021   0.025   0.005
  0.001  -0.001   0.035  -0.029   0.001   0.001  -0.001   0.035
 -0.010   0.001   0.016   0.027  -0.036  -0.011   0.001   0.016
 -0.027   0.031   0.007   0.001  -0.000  -0.027   0.031   0.007
  0.001  -0.002   0.044  -0.037   0.001   0.001  -0.002   0.044
 -0.015   0.001   0.021   0.033  -0.045  -0.015   0.001   0.021
 total augmentation occupancy for first ion, spin component:           1
  2.112  -0.291  -0.158   0.173  -0.118  -3.164   0.340   0.151  -0.209   0.127  -0.045  -0.006   0.039  -0.015   0.047   0.001
 -0.291   1.988  -0.020   0.186   0.028   0.332  -3.013  -0.002  -0.151  -0.060   0.029  -0.017  -0.083   0.027   0.009   0.002
 -0.158  -0.020   2.216  -0.196   0.034   0.162  -0.010  -3.186   0.312  -0.042  -0.108   0.007  -0.020   0.038   0.011   0.001
  0.173   0.186  -0.196   2.141  -0.096  -0.189  -0.154   0.300  -3.180   0.123   0.193  -0.005   0.001   0.082  -0.076  -0.001
 -0.118   0.028   0.034  -0.096   2.163   0.128  -0.064  -0.042   0.114  -3.240   0.065  -0.006  -0.056  -0.010  -0.044   0.011
 -3.164   0.332   0.162  -0.189   0.128   5.200  -0.291  -0.281   0.060  -0.118   0.088   0.015  -0.013   0.017  -0.064  -0.008
  0.340  -3.013  -0.010  -0.154  -0.064  -0.291   5.012   0.077   0.086   0.028  -0.040   0.040   0.086  -0.052  -0.002   0.002
  0.151  -0.002  -3.186   0.300  -0.042  -0.281   0.077   5.062  -0.446  -0.027  -0.009  -0.009  -0.012  -0.033  -0.022   0.004
 -0.209  -0.151   0.312  -3.180   0.114   0.060   0.086  -0.446   5.083  -0.252  -0.332   0.001   0.004  -0.072   0.078   0.001
  0.127  -0.060  -0.042   0.123  -3.240  -0.118   0.028  -0.027  -0.252   5.213  -0.028   0.006   0.079  -0.010   0.024  -0.016
 -0.045   0.029  -0.108   0.193   0.065   0.088  -0.040  -0.009  -0.332  -0.028   2.155  -0.087  -0.050  -0.072   0.052   0.004
 -0.006  -0.017   0.007  -0.005  -0.006   0.015   0.040  -0.009   0.001   0.006  -0.087   0.006   0.002  -0.003  -0.001  -0.000
  0.039  -0.083  -0.020   0.001  -0.056  -0.013   0.086  -0.012   0.004   0.079  -0.050   0.002   0.290  -0.042  -0.026  -0.032
 -0.015   0.027   0.038   0.082  -0.010   0.017  -0.052  -0.033  -0.072  -0.010  -0.072  -0.003  -0.042   0.294   0.014   0.004
  0.047   0.009   0.011  -0.076  -0.044  -0.064  -0.002  -0.022   0.078   0.024   0.052  -0.001  -0.026   0.014   0.278   0.004
  0.001   0.002   0.001  -0.001   0.011  -0.008   0.002   0.004   0.001  -0.016   0.004  -0.000  -0.032   0.004   0.004   0.004
  0.001  -0.006  -0.014   0.001   0.001  -0.000   0.010   0.022  -0.010   0.002   0.012   0.000   0.004  -0.033  -0.002  -0.000
  0.001  -0.001  -0.006   0.001   0.018  -0.006   0.001   0.013   0.007  -0.029  -0.014   0.000   0.003  -0.001  -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    0.23: 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
 -----------------------------------------------------------------------------------------------
   -.285E+02 -.954E+02 -.202E+01   0.304E+02 0.954E+02 0.564E+00   -.208E+01 0.889E+00 0.235E+01   -.602E-02 0.233E-03 0.104E-02
   0.644E+02 -.595E+02 0.185E+02   -.659E+02 0.592E+02 -.185E+02   0.528E+00 0.101E+01 -.513E+00   0.586E-02 0.684E-02 0.379E-02
   0.106E+02 0.502E+02 -.726E+02   -.108E+02 -.521E+02 0.743E+02   -.854E+00 0.160E+01 0.442E+00   0.373E-02 0.203E-02 0.181E-03
   0.554E+02 0.725E+02 0.300E+02   -.577E+02 -.724E+02 -.258E+02   0.375E+00 0.719E+00 -.459E+01   0.506E-02 0.863E-03 -.481E-02
   0.724E+02 -.899E+02 -.176E+02   -.701E+02 0.938E+02 0.155E+02   -.299E+01 -.293E+01 0.839E+00   0.798E-02 0.114E-01 -.115E-01
   0.314E+02 -.272E+01 -.867E+02   -.354E+02 0.294E+01 0.895E+02   0.322E+01 -.770E-01 -.248E+01   -.622E-02 0.745E-02 0.336E-02
   0.120E+02 0.419E+00 0.548E+02   -.137E+02 -.620E+00 -.534E+02   0.139E+01 -.248E+00 0.936E+00   -.886E-02 0.820E-02 -.462E-02
   -.131E+03 0.171E+03 0.360E+02   0.133E+03 -.174E+03 -.395E+02   -.449E+00 0.253E+01 0.157E+01   -.113E-01 -.610E-02 -.739E-02
   -.105E+01 -.448E+02 -.364E+02   0.176E+01 0.446E+02 0.376E+02   0.880E+00 -.324E+00 -.504E+00   0.101E-02 -.200E-02 0.204E-02
   -.535E+02 0.780E+02 -.139E+02   0.537E+02 -.778E+02 0.142E+02   0.385E+00 -.815E+00 0.539E+00   -.408E-02 -.409E-02 0.299E-02
   0.161E+02 -.273E+02 0.434E+02   -.163E+02 0.264E+02 -.433E+02   -.141E+01 0.785E+00 0.839E+00   0.196E-02 -.370E-02 -.228E-02
   0.418E+02 0.659E+02 0.227E+02   -.410E+02 -.674E+02 -.260E+02   0.103E+00 -.205E+01 0.517E+00   0.461E-02 -.440E-02 0.439E-02
   -.649E+02 -.828E+02 -.189E+01   0.646E+02 0.843E+02 0.146E+01   -.168E+00 0.365E+00 -.145E+01   -.406E-02 0.418E-02 -.197E-02
   -.158E+01 -.241E+02 0.636E+02   0.196E+01 0.239E+02 -.649E+02   0.220E+01 0.836E+00 -.701E+00   -.175E-02 -.570E-02 -.259E-02
   0.415E+02 0.152E+02 -.614E+02   -.427E+02 -.144E+02 0.643E+02   0.552E+00 -.699E-01 0.338E-01   0.347E-02 -.837E-02 -.518E-03
   -.671E+02 -.281E+02 0.256E+02   0.681E+02 0.288E+02 -.259E+02   0.576E+00 -.943E+00 0.183E+00   -.701E-03 0.614E-02 0.214E-02
 -----------------------------------------------------------------------------------------------
   -.225E+01 -.129E+01 0.199E+01   0.711E-13 0.639E-13 -.213E-13   0.227E+01 0.128E+01 -.198E+01   -.937E-02 0.130E-01 -.157E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.75078      4.05939      6.19172        -0.188687      0.835571      0.896781
      3.55053      3.13830      0.17143        -0.957939      0.691329     -0.539446
      2.39494      1.19007      4.75811        -1.065179     -0.342127      2.061661
      3.16393      0.74363      2.33189        -1.903689      0.830979     -0.407861
      3.23283      3.08890      3.43148        -0.634029      0.980502     -1.211413
      5.62837      1.65517      4.99336        -0.767785      0.150179      0.311143
      5.43705      1.85111      1.58170        -0.264484     -0.440751      2.329403
      0.35543      0.32315      3.29171         1.278139     -0.902807     -1.925162
      1.75321      4.45888      5.16352         1.589559     -0.548556      0.650730
      0.40921      6.46110      0.04837         0.536100     -0.600162      0.835722
      1.94860      4.80675      1.86874        -1.575200     -0.128916      0.888344
      3.63913      0.13490      0.20866         0.927802     -3.492985     -2.822798
      6.45538      3.51810      3.48709        -0.485000      1.880784     -1.876422
      4.90214      4.91898      2.07776         2.586081      0.622103     -2.039600
      4.36114      5.55831      4.23492        -0.638415      0.731421      2.951764
      1.24326      2.43443      0.83108         1.568422     -0.266588     -0.107637
 -----------------------------------------------------------------------------------
    total drift:                                0.005695     -0.000025     -0.004792


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.46886526 eV

  energy  without entropy=     -175.49083393  energy(sigma->0) =     -175.47618815
 
 d Force = 0.2892947E-02[-0.952E-02, 0.153E-01]  d Energy = 0.3038617E-02-0.146E-03
 d Force =-0.1542402E+01[-0.174E+01,-0.135E+01]  d Ewald  =-0.1542309E+01-0.930E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9995

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.468865  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.754389 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= 1.987 BETA=-0.992
     LOOP+:  cpu time    3.39: real time    3.41


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: 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  :  1568
 total energy-change (2. order) :-0.2023864E-02  (-0.6551156E-04)
 number of electron     112.0000021 magnetization 
 augmentation part       25.2613252 magnetization 

 Broyden mixing:
  rms(total) = 0.22757E-02    rms(broyden)= 0.22615E-02
  rms(prec ) = 0.35091E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6476.77600016
  -Hartree energ DENC   =     -1003.89930069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81933410
  PAW double counting   =     15398.95685222   -14546.37282884
  entropy T*S    EENTRO =         0.01681360
  eigenvalues    EBANDS =      -256.90823477
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.47090229 eV

  energy without entropy =     -175.48771589  energy(sigma->0) =     -175.47650682


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




----------------------------------------- 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    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2296512E-03  (-0.2926784E-03)
 number of electron     112.0000021 magnetization 
 augmentation part       25.2620183 magnetization 

 Broyden mixing:
  rms(total) = 0.23767E-02    rms(broyden)= 0.23705E-02
  rms(prec ) = 0.46550E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4832
  0.4832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6476.77600016
  -Hartree energ DENC   =     -1003.87182627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81989787
  PAW double counting   =     15398.79859630   -14546.21598337
  entropy T*S    EENTRO =         0.01700802
  eigenvalues    EBANDS =      -256.93415905
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.47113194 eV

  energy without entropy =     -175.48813996  energy(sigma->0) =     -175.47680128


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




----------------------------------------- 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    0.34: 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  :   831
 total energy-change (2. order) : 0.2644677E-05  (-0.8431370E-05)
 number of electron     112.0000021 magnetization 
 augmentation part       25.2620183 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6476.77600016
  -Hartree energ DENC   =     -1003.89141791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.81926279
  PAW double counting   =     15398.83778125   -14546.25476951
  entropy T*S    EENTRO =         0.01686943
  eigenvalues    EBANDS =      -256.91546008
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.47112930 eV

  energy without entropy =     -175.48799873  energy(sigma->0) =     -175.47675244


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




 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 -36.4352       2 -36.8100       3 -36.4321       4 -36.3687       5 -33.9096
       6 -33.8287       7 -33.6340       8 -33.8425       9 -34.7583      10 -34.7406
      11 -34.9838      12 -34.7942      13 -38.7647      14 -38.8890      15 -38.6231
      16 -38.6380
 
 
 
 E-fermi :   6.6590     XC(G=0): -12.6502     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9780      2.00000
      2     -24.5186      2.00000
      3     -24.4483      2.00000
      4     -24.3543      2.00000
      5     -24.2993      2.00000
      6     -24.2840      2.00000
      7     -24.1921      2.00000
      8     -24.1704      2.00000
      9     -24.1306      2.00000
     10     -24.0104      2.00000
     11     -23.6533      2.00000
     12     -23.4931      2.00000
     13      -1.3831      2.00000
     14       1.1075      2.00000
     15       1.4503      2.00000
     16       1.5490      2.00000
     17       1.7129      2.00000
     18       1.8467      2.00000
     19       2.0464      2.00000
     20       2.1231      2.00000
     21       2.2058      2.00000
     22       2.3467      2.00000
     23       2.3663      2.00000
     24       2.5988      2.00000
     25       2.6845      2.00000
     26       2.7902      2.00000
     27       2.8854      2.00000
     28       3.0842      2.00000
     29       3.1525      2.00000
     30       3.2672      2.00000
     31       3.3662      2.00000
     32       3.6195      2.00000
     33       3.6620      2.00000
     34       3.6921      2.00000
     35       3.7551      2.00000
     36       3.8278      2.00000
     37       3.9199      2.00000
     38       4.1129      2.00000
     39       4.2711      2.00000
     40       4.3120      2.00000
     41       4.3197      2.00000
     42       4.4692      2.00000
     43       4.7454      2.00000
     44       4.7965      2.00000
     45       4.9036      2.00000
     46       4.9654      2.00000
     47       5.2213      2.00000
     48       5.2950      2.00000
     49       5.3149      2.00000
     50       5.5094      2.00000
     51       5.5849      2.00000
     52       5.6167      2.00000
     53       5.8065      2.00000
     54       6.2325      2.00001
     55       6.3560      2.00220
     56       6.5650      1.96904
     57       6.7422      0.08777
     58       6.8348     -0.05900
     59       7.0776     -0.00001
     60       7.2789     -0.00000
     61       7.3471     -0.00000
     62       7.4567     -0.00000
     63       7.6887     -0.00000
     64       7.8900     -0.00000
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     67       8.0632     -0.00000
     68       8.2505     -0.00000
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     76       9.2455     -0.00000
     77       9.3779     -0.00000
     78       9.3964     -0.00000
     79       9.6231     -0.00000
     80       9.6528     -0.00000
     81       9.7344     -0.00000
     82       9.8613     -0.00000
     83       9.9390     -0.00000
     84      10.0491      0.00000
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     86      10.3889      0.00000
     87      10.4285      0.00000
     88      10.5221      0.00000
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    203      34.0514      0.00000
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    300      44.3225      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
 -7.197   0.012  -0.003  -0.032  -0.000  -7.423   0.012  -0.003
  0.012  -7.196  -0.010  -0.003   0.020   0.012  -7.421  -0.010
 -0.003  -0.010  -7.203   0.001  -0.005  -0.003  -0.010  -7.429
 -0.032  -0.003   0.001  -7.201   0.001  -0.032  -0.003   0.001
 -0.000   0.020  -0.005   0.001  -7.209  -0.000   0.019  -0.005
 -7.423   0.012  -0.003  -0.032  -0.000  -7.639   0.012  -0.003
  0.012  -7.421  -0.010  -0.003   0.019   0.012  -7.637  -0.010
 -0.003  -0.010  -7.429   0.001  -0.005  -0.003  -0.010  -7.644
 -0.032  -0.003   0.001  -7.427   0.001  -0.032  -0.003   0.001
 -0.000   0.019  -0.005   0.001  -7.435  -0.000   0.019  -0.005
  0.000   0.018   0.001  -0.002  -0.002   0.001   0.018   0.001
 -0.000   0.035   0.003  -0.004  -0.003   0.000   0.035   0.003
 -0.022   0.028   0.004   0.000  -0.003  -0.022   0.028   0.005
  0.000   0.001   0.040  -0.030   0.001   0.000   0.001   0.040
 -0.010   0.000   0.016   0.030  -0.037  -0.010   0.000   0.017
 -0.028   0.036   0.007   0.000  -0.001  -0.028   0.036   0.007
  0.000  -0.001   0.050  -0.039   0.001   0.000  -0.001   0.050
 -0.014   0.000   0.021   0.038  -0.046  -0.014   0.000   0.021
 total augmentation occupancy for first ion, spin component:           1
  2.092  -0.296  -0.163   0.168  -0.119  -3.135   0.347   0.158  -0.205   0.126  -0.054  -0.006   0.041  -0.014   0.046   0.001
 -0.296   1.973  -0.025   0.193   0.015   0.339  -2.993   0.000  -0.163  -0.039   0.027  -0.017  -0.090   0.025   0.008   0.002
 -0.163  -0.025   2.204  -0.193   0.037   0.169  -0.007  -3.172   0.307  -0.046  -0.104   0.006  -0.022   0.030   0.011   0.002
  0.168   0.193  -0.193   2.128  -0.115  -0.184  -0.166   0.295  -3.157   0.149   0.207  -0.005   0.001   0.082  -0.086  -0.001
 -0.119   0.015   0.037  -0.115   2.141   0.127  -0.043  -0.045   0.141  -3.210   0.064  -0.006  -0.055  -0.010  -0.043   0.011
 -3.135   0.339   0.169  -0.184   0.127   5.161  -0.304  -0.288   0.062  -0.115   0.100   0.015  -0.014   0.017  -0.064  -0.008
  0.347  -2.993  -0.007  -0.166  -0.043  -0.304   4.992   0.078   0.103   0.006  -0.032   0.040   0.097  -0.050  -0.003   0.003
  0.158   0.000  -3.172   0.295  -0.045  -0.288   0.078   5.043  -0.440  -0.023  -0.012  -0.008  -0.012  -0.023  -0.021   0.005
 -0.205  -0.163   0.307  -3.157   0.141   0.062   0.103  -0.440   5.048  -0.283  -0.352   0.002   0.004  -0.072   0.088   0.001
  0.126  -0.039  -0.046   0.149  -3.210  -0.115   0.006  -0.023  -0.283   5.174  -0.032   0.007   0.077  -0.010   0.023  -0.016
 -0.054   0.027  -0.104   0.207   0.064   0.100  -0.032  -0.012  -0.352  -0.032   2.141  -0.087  -0.050  -0.066   0.052   0.004
 -0.006  -0.017   0.006  -0.005  -0.006   0.015   0.040  -0.008   0.002   0.007  -0.087   0.006   0.002  -0.003  -0.000  -0.000
  0.041  -0.090  -0.022   0.001  -0.055  -0.014   0.097  -0.012   0.004   0.077  -0.050   0.002   0.289  -0.041  -0.025  -0.032
 -0.014   0.025   0.030   0.082  -0.010   0.017  -0.050  -0.023  -0.072  -0.010  -0.066  -0.003  -0.041   0.293   0.013   0.004
  0.046   0.008   0.011  -0.086  -0.043  -0.064  -0.003  -0.021   0.088   0.023   0.052  -0.000  -0.025   0.013   0.276   0.004
  0.001   0.002   0.002  -0.001   0.011  -0.008   0.003   0.005   0.001  -0.016   0.004  -0.000  -0.032   0.004   0.004   0.004
  0.001  -0.006  -0.014   0.002   0.001  -0.001   0.011   0.024  -0.011   0.002   0.012   0.000   0.004  -0.033  -0.002  -0.000
  0.001  -0.001  -0.006   0.001   0.018  -0.005   0.001   0.013   0.007  -0.029  -0.014   0.000   0.003  -0.001  -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    0.23: 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
 -----------------------------------------------------------------------------------------------
   -.288E+02 -.954E+02 0.177E+01   0.308E+02 0.953E+02 -.340E+01   -.211E+01 0.899E+00 0.227E+01   -.294E-02 -.889E-03 -.193E-02
   0.638E+02 -.610E+02 0.217E+02   -.652E+02 0.607E+02 -.218E+02   0.547E+00 0.107E+01 -.517E+00   -.675E-03 -.101E-02 -.164E-02
   0.129E+02 0.517E+02 -.736E+02   -.131E+02 -.538E+02 0.754E+02   -.904E+00 0.157E+01 0.336E+00   0.501E-03 0.151E-03 -.119E-02
   0.549E+02 0.746E+02 0.294E+02   -.572E+02 -.745E+02 -.251E+02   0.353E+00 0.654E+00 -.459E+01   -.306E-03 0.251E-02 0.269E-02
   0.714E+02 -.940E+02 -.209E+02   -.689E+02 0.983E+02 0.190E+02   -.296E+01 -.312E+01 0.906E+00   -.305E-02 -.893E-02 0.373E-02
   0.294E+02 -.173E+01 -.862E+02   -.332E+02 0.181E+01 0.890E+02   0.316E+01 -.269E-02 -.244E+01   -.458E-03 0.551E-04 -.533E-02
   0.102E+02 0.695E+00 0.555E+02   -.116E+02 -.837E+00 -.542E+02   0.124E+01 -.340E+00 0.999E+00   -.311E-02 -.529E-03 0.451E-02
   -.131E+03 0.172E+03 0.314E+02   0.132E+03 -.175E+03 -.347E+02   -.421E+00 0.244E+01 0.149E+01   0.373E-02 0.390E-02 0.278E-02
   -.119E+01 -.451E+02 -.359E+02   0.193E+01 0.449E+02 0.371E+02   0.890E+00 -.268E+00 -.474E+00   0.187E-02 -.950E-03 -.276E-03
   -.531E+02 0.778E+02 -.110E+02   0.533E+02 -.777E+02 0.113E+02   0.362E+00 -.802E+00 0.408E+00   0.100E-02 0.124E-02 -.552E-03
   0.170E+02 -.272E+02 0.431E+02   -.172E+02 0.263E+02 -.431E+02   -.154E+01 0.694E+00 0.809E+00   0.608E-03 -.321E-03 0.324E-03
   0.413E+02 0.669E+02 0.246E+02   -.404E+02 -.683E+02 -.281E+02   0.226E+00 -.199E+01 0.467E+00   -.585E-03 0.125E-02 -.848E-03
   -.645E+02 -.839E+02 -.386E+01   0.642E+02 0.855E+02 0.347E+01   -.110E+00 0.420E+00 -.141E+01   0.619E-03 -.880E-03 0.532E-05
   -.196E+01 -.248E+02 0.618E+02   0.234E+01 0.246E+02 -.631E+02   0.213E+01 0.854E+00 -.691E+00   -.101E-02 -.464E-03 0.470E-03
   0.413E+02 0.173E+02 -.626E+02   -.425E+02 -.165E+02 0.656E+02   0.541E+00 -.157E+00 0.815E-01   -.843E-03 0.366E-03 0.864E-04
   -.638E+02 -.285E+02 0.272E+02   0.646E+02 0.291E+02 -.274E+02   0.495E+00 -.870E+00 0.124E+00   0.228E-02 -.110E-02 -.587E-03
 -----------------------------------------------------------------------------------------------
   -.189E+01 -.104E+01 0.222E+01   0.000E+00 0.355E-13 0.249E-13   0.190E+01 0.104E+01 -.223E+01   -.237E-02 -.561E-02 0.225E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.74586      4.06238      6.20834        -0.155906      0.801981      0.639582
      3.54456      3.12992      0.17748        -0.855568      0.802355     -0.635755
      2.39853      1.20481      4.75563        -1.152700     -0.505176      2.135564
      3.16370      0.74803      2.33112        -1.935177      0.739930     -0.358654
      3.23096      3.08295      3.42156        -0.511256      1.194883     -1.073988
      5.62237      1.65391      4.99512        -0.646559      0.072499      0.339533
      5.43478      1.85144      1.57853        -0.174697     -0.483107      2.340564
      0.35724      0.32665      3.28206         1.242061     -0.789843     -1.797979
      1.74874      4.45899      5.16118         1.629153     -0.538945      0.677917
      0.41342      6.46029      0.05595         0.510427     -0.614964      0.701472
      1.95589      4.80968      1.87228        -1.743101     -0.211378      0.831849
      3.63007      0.13139      0.21241         1.067486     -3.440497     -3.015269
      6.45348      3.51380      3.48753        -0.427126      1.946214     -1.801657
      4.90556      4.91556      2.07238         2.507995      0.633252     -1.973861
      4.36011      5.56537      4.22483        -0.637488      0.621102      3.068449
      1.25285      2.43087      0.83415         1.289883     -0.227809     -0.086540
 -----------------------------------------------------------------------------------
    total drift:                                0.007427      0.000498     -0.008773


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.47112930 eV

  energy  without entropy=     -175.48799873  energy(sigma->0) =     -175.47675244
 
 d Force = 0.2116311E-02[-0.106E-01, 0.149E-01]  d Energy = 0.2264033E-02-0.148E-03
 d Force =-0.1373998E+01[-0.157E+01,-0.117E+01]  d Ewald  =-0.1373893E+01-0.105E-03


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


    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  =      -175.471129  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.756653 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= 1.990 BETA=-0.995
     LOOP+:  cpu time    3.37: real time    3.39


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: 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    1.33

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2580357E-03  (-0.1155714E-03)
 number of electron     112.0000012 magnetization 
 augmentation part       25.2619047 magnetization 

 Broyden mixing:
  rms(total) = 0.40338E-02    rms(broyden)= 0.40254E-02
  rms(prec ) = 0.44316E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6475.55801851
  -Hartree energ DENC   =     -1004.95115229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.83133073
  PAW double counting   =     15388.62778477   -14536.07134701
  entropy T*S    EENTRO =         0.01184567
  eigenvalues    EBANDS =      -257.03030235
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.47138998 eV

  energy without entropy =     -175.48323565  energy(sigma->0) =     -175.47533853


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




----------------------------------------- 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) :-0.4607706E-03  (-0.5322422E-03)
 number of electron     112.0000012 magnetization 
 augmentation part       25.2621052 magnetization 

 Broyden mixing:
  rms(total) = 0.28041E-02    rms(broyden)= 0.28003E-02
  rms(prec ) = 0.33402E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2658
  1.2658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6475.55801851
  -Hartree energ DENC   =     -1004.94782818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.83103944
  PAW double counting   =     15389.53271352   -14536.97660607
  entropy T*S    EENTRO =         0.01191243
  eigenvalues    EBANDS =      -257.03411495
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.47185075 eV

  energy without entropy =     -175.48376317  energy(sigma->0) =     -175.47582156


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




----------------------------------------- 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    0.34: 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  :   864
 total energy-change (2. order) : 0.2202794E-05  (-0.1132696E-04)
 number of electron     112.0000012 magnetization 
 augmentation part       25.2621052 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6475.55801851
  -Hartree energ DENC   =     -1004.96242461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.83031655
  PAW double counting   =     15390.01980928   -14537.46345071
  entropy T*S    EENTRO =         0.01188550
  eigenvalues    EBANDS =      -257.02046340
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.47184854 eV

  energy without entropy =     -175.48373404  energy(sigma->0) =     -175.47581038


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




 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 -36.4333       2 -36.8113       3 -36.4384       4 -36.3718       5 -33.8961
       6 -33.8428       7 -33.6365       8 -33.8418       9 -34.7689      10 -34.7430
      11 -34.9760      12 -34.7850      13 -38.7637      14 -38.8786      15 -38.6292
      16 -38.6544
 
 
 
 E-fermi :   6.6597     XC(G=0): -12.6502     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9591      2.00000
      2     -24.5205      2.00000
      3     -24.4426      2.00000
      4     -24.3541      2.00000
      5     -24.2993      2.00000
      6     -24.2749      2.00000
      7     -24.1931      2.00000
      8     -24.1746      2.00000
      9     -24.1332      2.00000
     10     -24.0146      2.00000
     11     -23.6502      2.00000
     12     -23.5158      2.00000
     13      -1.3822      2.00000
     14       1.1058      2.00000
     15       1.4427      2.00000
     16       1.5533      2.00000
     17       1.7072      2.00000
     18       1.8387      2.00000
     19       2.0444      2.00000
     20       2.1188      2.00000
     21       2.2008      2.00000
     22       2.3434      2.00000
     23       2.3644      2.00000
     24       2.6002      2.00000
     25       2.6789      2.00000
     26       2.7842      2.00000
     27       2.8742      2.00000
     28       3.0865      2.00000
     29       3.1481      2.00000
     30       3.2696      2.00000
     31       3.3659      2.00000
     32       3.6189      2.00000
     33       3.6657      2.00000
     34       3.6884      2.00000
     35       3.7578      2.00000
     36       3.8287      2.00000
     37       3.9143      2.00000
     38       4.1213      2.00000
     39       4.2669      2.00000
     40       4.3153      2.00000
     41       4.3249      2.00000
     42       4.4749      2.00000
     43       4.7428      2.00000
     44       4.7852      2.00000
     45       4.9045      2.00000
     46       4.9648      2.00000
     47       5.2222      2.00000
     48       5.2992      2.00000
     49       5.3192      2.00000
     50       5.5000      2.00000
     51       5.5843      2.00000
     52       5.6199      2.00000
     53       5.8057      2.00000
     54       6.2343      2.00001
     55       6.3460      2.00147
     56       6.5702      1.94715
     57       6.7406      0.10143
     58       6.8476     -0.05004
     59       7.0727     -0.00001
     60       7.2625     -0.00000
     61       7.3501     -0.00000
     62       7.4722     -0.00000
     63       7.7039     -0.00000
     64       7.8721     -0.00000
     65       7.9085     -0.00000
     66       7.9872     -0.00000
     67       8.0808     -0.00000
     68       8.2704     -0.00000
     69       8.3347     -0.00000
     70       8.5472     -0.00000
     71       8.6568     -0.00000
     72       8.7686     -0.00000
     73       8.8647     -0.00000
     74       8.9641     -0.00000
     75       9.1351     -0.00000
     76       9.2554     -0.00000
     77       9.3766     -0.00000
     78       9.3917     -0.00000
     79       9.6163     -0.00000
     80       9.6543     -0.00000
     81       9.7251     -0.00000
     82       9.8657     -0.00000
     83       9.9285     -0.00000
     84      10.0546      0.00000
     85      10.2245      0.00000
     86      10.3885      0.00000
     87      10.4212      0.00000
     88      10.5351      0.00000
     89      10.6308      0.00000
     90      10.7731      0.00000
     91      10.8127      0.00000
     92      10.9529      0.00000
     93      11.0288      0.00000
     94      11.1223      0.00000
     95      11.2636      0.00000
     96      11.4609      0.00000
     97      11.5541      0.00000
     98      11.5929      0.00000
     99      11.8120      0.00000
    100      12.1752      0.00000
    101      12.3869      0.00000
    102      12.5373      0.00000
    103      12.6740      0.00000
    104      12.8081      0.00000
    105      13.2869      0.00000
    106      14.8857      0.00000
    107      15.1548      0.00000
    108      15.6026      0.00000
    109      15.7428      0.00000
    110      16.3839      0.00000
    111      16.7623      0.00000
    112      16.9353      0.00000
    113      17.4019      0.00000
    114      17.4965      0.00000
    115      17.6742      0.00000
    116      17.8988      0.00000
    117      18.1847      0.00000
    118      18.4454      0.00000
    119      18.9315      0.00000
    120      19.0468      0.00000
    121      19.1614      0.00000
    122      19.3627      0.00000
    123      19.5623      0.00000
    124      19.7989      0.00000
    125      19.9836      0.00000
    126      20.2408      0.00000
    127      20.2688      0.00000
    128      20.3038      0.00000
    129      20.3090      0.00000
    130      20.4069      0.00000
    131      20.6243      0.00000
    132      20.9000      0.00000
    133      21.1868      0.00000
    134      21.4338      0.00000
    135      21.6960      0.00000
    136      21.8764      0.00000
    137      22.0289      0.00000
    138      22.0945      0.00000
    139      22.2060      0.00000
    140      22.4899      0.00000
    141      22.6590      0.00000
    142      22.9124      0.00000
    143      23.0576      0.00000
    144      23.1822      0.00000
    145      23.6337      0.00000
    146      23.6886      0.00000
    147      23.7823      0.00000
    148      24.0677      0.00000
    149      24.1854      0.00000
    150      24.3206      0.00000
    151      24.4597      0.00000
    152      24.9153      0.00000
    153      24.9867      0.00000
    154      25.0734      0.00000
    155      25.1725      0.00000
    156      25.4967      0.00000
    157      25.6501      0.00000
    158      25.9232      0.00000
    159      26.3144      0.00000
    160      26.3555      0.00000
    161      26.4560      0.00000
    162      26.9567      0.00000
    163      27.0645      0.00000
    164      27.2308      0.00000
    165      27.5042      0.00000
    166      27.5375      0.00000
    167      27.7427      0.00000
    168      28.0174      0.00000
    169      28.1943      0.00000
    170      28.3595      0.00000
    171      28.4878      0.00000
    172      28.5826      0.00000
    173      28.8150      0.00000
    174      28.9646      0.00000
    175      29.2425      0.00000
    176      29.4094      0.00000
    177      29.6859      0.00000
    178      30.0132      0.00000
    179      30.2787      0.00000
    180      30.4411      0.00000
    181      30.5964      0.00000
    182      30.7739      0.00000
    183      31.0078      0.00000
    184      31.0213      0.00000
    185      31.3223      0.00000
    186      31.5591      0.00000
    187      31.6957      0.00000
    188      31.9189      0.00000
    189      31.9959      0.00000
    190      32.0435      0.00000
    191      32.4406      0.00000
    192      32.4933      0.00000
    193      32.6689      0.00000
    194      33.0498      0.00000
    195      33.1125      0.00000
    196      33.2171      0.00000
    197      33.3489      0.00000
    198      33.4124      0.00000
    199      33.5879      0.00000
    200      33.6342      0.00000
    201      33.8223      0.00000
    202      33.8951      0.00000
    203      34.0489      0.00000
    204      34.1095      0.00000
    205      34.2560      0.00000
    206      34.4011      0.00000
    207      34.4766      0.00000
    208      34.5393      0.00000
    209      34.6839      0.00000
    210      34.8029      0.00000
    211      34.8773      0.00000
    212      35.1420      0.00000
    213      35.2597      0.00000
    214      35.4997      0.00000
    215      35.5542      0.00000
    216      35.7472      0.00000
    217      35.7854      0.00000
    218      36.0433      0.00000
    219      36.3092      0.00000
    220      36.3719      0.00000
    221      36.3996      0.00000
    222      36.6389      0.00000
    223      36.8836      0.00000
    224      36.9575      0.00000
    225      37.2727      0.00000
    226      37.2804      0.00000
    227      37.5514      0.00000
    228      37.6389      0.00000
    229      37.8308      0.00000
    230      37.9661      0.00000
    231      38.0566      0.00000
    232      38.2311      0.00000
    233      38.4083      0.00000
    234      38.4937      0.00000
    235      38.6865      0.00000
    236      38.8584      0.00000
    237      39.0067      0.00000
    238      39.0752      0.00000
    239      39.1771      0.00000
    240      39.3391      0.00000
    241      39.3581      0.00000
    242      39.6053      0.00000
    243      39.6561      0.00000
    244      39.8080      0.00000
    245      39.9716      0.00000
    246      40.1433      0.00000
    247      40.2499      0.00000
    248      40.3883      0.00000
    249      40.5188      0.00000
    250      40.6369      0.00000
    251      40.8057      0.00000
    252      40.8954      0.00000
    253      40.9266      0.00000
    254      41.1692      0.00000
    255      41.2616      0.00000
    256      41.3252      0.00000
    257      41.4549      0.00000
    258      41.5471      0.00000
    259      41.5762      0.00000
    260      41.6358      0.00000
    261      41.6999      0.00000
    262      41.7258      0.00000
    263      41.7421      0.00000
    264      41.8054      0.00000
    265      41.8277      0.00000
    266      41.8460      0.00000
    267      41.8862      0.00000
    268      41.9008      0.00000
    269      41.9117      0.00000
    270      41.9537      0.00000
    271      41.9674      0.00000
    272      41.9878      0.00000
    273      42.0112      0.00000
    274      42.0221      0.00000
    275      42.0520      0.00000
    276      42.0667      0.00000
    277      42.0953      0.00000
    278      42.1300      0.00000
    279      42.1447      0.00000
    280      42.1706      0.00000
    281      42.2086      0.00000
    282      42.2481      0.00000
    283      42.2559      0.00000
    284      42.2998      0.00000
    285      42.3157      0.00000
    286      42.3744      0.00000
    287      42.4203      0.00000
    288      42.5292      0.00000
    289      42.5947      0.00000
    290      42.6672      0.00000
    291      42.8358      0.00000
    292      42.9283      0.00000
    293      43.1173      0.00000
    294      43.1884      0.00000
    295      43.3384      0.00000
    296      43.5626      0.00000
    297      43.7448      0.00000
    298      43.8353      0.00000
    299      43.9867      0.00000
    300      44.3135      0.00000
    301      44.3772      0.00000
    302      44.6238      0.00000
    303      44.7138      0.00000
    304      44.9494      0.00000
    305      45.1430      0.00000
    306      45.2461      0.00000
    307      45.3340      0.00000
    308      45.4058      0.00000
    309      45.5539      0.00000
    310      45.8108      0.00000
    311      46.0357      0.00000
    312      46.2547      0.00000
    313      46.3080      0.00000
    314      46.3825      0.00000
    315      46.5906      0.00000
    316      46.8089      0.00000
    317      46.9390      0.00000
    318      46.9446      0.00000
    319      47.0298      0.00000
    320      47.1621      0.00000
    321      47.2525      0.00000
    322      47.2948      0.00000
    323      47.3905      0.00000
    324      47.4238      0.00000
    325      47.4827      0.00000
    326      47.5004      0.00000
    327      47.6469      0.00000
    328      47.6931      0.00000
    329      47.7252      0.00000
    330      47.8192      0.00000
    331      47.8435      0.00000
    332      48.0068      0.00000
    333      48.0248      0.00000
    334      48.0772      0.00000
    335      48.2294      0.00000
    336      48.3072      0.00000
    337      48.4021      0.00000
    338      48.4459      0.00000
    339      48.4835      0.00000
    340      48.7526      0.00000
    341      48.8317      0.00000
    342      48.9834      0.00000
    343      49.1622      0.00000
    344      49.4118      0.00000
    345      49.6068      0.00000
    346      49.8369      0.00000
    347      49.8872      0.00000
    348      50.0206      0.00000
    349      50.0313      0.00000
    350      50.2396      0.00000
    351      50.4632      0.00000
    352      50.5781      0.00000
    353      50.7421      0.00000
    354      50.8382      0.00000
    355      51.1274      0.00000
    356      51.2327      0.00000
    357      51.3591      0.00000
    358      51.5133      0.00000
    359      51.6482      0.00000
    360      51.8789      0.00000
    361      51.9539      0.00000
    362      52.1097      0.00000
    363      52.2652      0.00000
    364      52.4220      0.00000
    365      52.4851      0.00000
    366      52.6776      0.00000
    367      52.8288      0.00000
    368      52.9856      0.00000
    369      53.1723      0.00000
    370      53.3593      0.00000
    371      53.3828      0.00000
    372      53.6456      0.00000
    373      53.8706      0.00000
    374      54.0059      0.00000
    375      54.0946      0.00000
    376      54.1292      0.00000
    377      54.2341      0.00000
    378      54.2859      0.00000
    379      54.4540      0.00000
    380      54.5675      0.00000
    381      54.7502      0.00000
    382      54.8565      0.00000
    383      54.9170      0.00000
    384      55.1896      0.00000
    385      55.3967      0.00000
    386      55.4465      0.00000
    387      55.5451      0.00000
    388      55.7474      0.00000
    389      55.8005      0.00000
    390      56.0796      0.00000
    391      56.1399      0.00000
    392      56.2809      0.00000
    393      56.3673      0.00000
    394      56.4709      0.00000
    395      56.6043      0.00000
    396      56.9410      0.00000
    397      57.0795      0.00000
    398      57.1626      0.00000
    399      57.3370      0.00000
    400      57.4390      0.00000
    401      57.4921      0.00000
    402      57.5546      0.00000
    403      57.6886      0.00000
    404      57.7533      0.00000
    405      57.9740      0.00000
    406      58.1221      0.00000
    407      58.1976      0.00000
    408      58.4053      0.00000
    409      58.5466      0.00000
    410      58.6919      0.00000
    411      58.7973      0.00000
    412      58.8836      0.00000
    413      59.1178      0.00000
    414      59.3835      0.00000
    415      59.4557      0.00000
    416      59.5269      0.00000
    417      59.6030      0.00000
    418      59.6778      0.00000
    419      59.7773      0.00000
    420      59.9062      0.00000
    421      60.0707      0.00000
    422      60.1460      0.00000
    423      60.3042      0.00000
    424      60.5688      0.00000
    425      60.6030      0.00000
    426      60.9676      0.00000
    427      61.0834      0.00000
    428      61.2010      0.00000
    429      61.2300      0.00000
    430      61.3458      0.00000
    431      61.4685      0.00000
    432      61.6220      0.00000
    433      61.6909      0.00000
    434      61.8109      0.00000
    435      62.0181      0.00000
    436      62.2725      0.00000
    437      62.3125      0.00000
    438      62.3560      0.00000
    439      62.4326      0.00000
    440      62.6110      0.00000
    441      62.8148      0.00000
    442      62.9470      0.00000
    443      63.0419      0.00000
    444      63.0919      0.00000
    445      63.2592      0.00000
    446      63.3319      0.00000
    447      63.5914      0.00000
    448      63.7322      0.00000
    449      63.8162      0.00000
    450      64.0434      0.00000
    451      64.1934      0.00000
    452      64.2425      0.00000
    453      64.3996      0.00000
    454      64.4718      0.00000
    455      64.5948      0.00000
    456      64.6645      0.00000
    457      64.7646      0.00000
    458      64.8747      0.00000
    459      65.0461      0.00000
    460      65.1063      0.00000
    461      65.2880      0.00000
    462      65.4661      0.00000
    463      65.5488      0.00000
    464      65.6228      0.00000
    465      65.8488      0.00000
    466      65.9436      0.00000
    467      66.1234      0.00000
    468      66.2622      0.00000
    469      66.3356      0.00000
    470      66.4196      0.00000
    471      66.6069      0.00000
    472      66.7204      0.00000
    473      67.1230      0.00000
    474      67.3233      0.00000
    475      67.3848      0.00000
    476      67.5961      0.00000
    477      67.7426      0.00000
    478      67.9351      0.00000
    479      67.9579      0.00000
    480      68.2892      0.00000
    481      68.7345      0.00000
    482      68.8447      0.00000
    483      69.2270      0.00000
    484      69.2578      0.00000
    485      69.4093      0.00000
    486      69.7117      0.00000
    487      70.0361      0.00000
    488      70.0717      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
 -7.197   0.012  -0.002  -0.032  -0.000  -7.423   0.012  -0.002
  0.012  -7.195  -0.010  -0.003   0.020   0.012  -7.421  -0.010
 -0.002  -0.010  -7.204   0.001  -0.005  -0.002  -0.010  -7.430
 -0.032  -0.003   0.001  -7.202   0.001  -0.032  -0.003   0.001
 -0.000   0.020  -0.005   0.001  -7.209  -0.000   0.020  -0.005
 -7.423   0.012  -0.002  -0.032  -0.000  -7.639   0.012  -0.002
  0.012  -7.421  -0.010  -0.003   0.020   0.012  -7.636  -0.010
 -0.002  -0.010  -7.430   0.001  -0.005  -0.002  -0.010  -7.645
 -0.032  -0.003   0.001  -7.428   0.001  -0.032  -0.003   0.001
 -0.000   0.020  -0.005   0.001  -7.435  -0.000   0.020  -0.005
  0.001   0.018   0.002  -0.002  -0.001   0.001   0.018   0.002
  0.000   0.035   0.004  -0.004  -0.003   0.001   0.035   0.004
 -0.023   0.032   0.004  -0.000  -0.004  -0.023   0.032   0.005
 -0.000   0.002   0.044  -0.032   0.001  -0.000   0.002   0.045
 -0.009  -0.000   0.017   0.033  -0.038  -0.009  -0.000   0.017
 -0.030   0.041   0.007  -0.000  -0.003  -0.030   0.041   0.007
 -0.000   0.001   0.056  -0.040   0.001  -0.000   0.001   0.057
 -0.013  -0.000   0.021   0.042  -0.047  -0.013  -0.000   0.021
 total augmentation occupancy for first ion, spin component:           1
  2.072  -0.301  -0.166   0.163  -0.119  -3.106   0.354   0.163  -0.201   0.124  -0.062  -0.005   0.043  -0.014   0.045   0.001
 -0.301   1.960  -0.030   0.201  -0.000   0.347  -2.975   0.004  -0.177  -0.016   0.023  -0.017  -0.098   0.023   0.007   0.002
 -0.166  -0.030   2.193  -0.189   0.039   0.174  -0.003  -3.159   0.301  -0.049  -0.099   0.006  -0.024   0.023   0.010   0.002
  0.163   0.201  -0.189   2.118  -0.136  -0.181  -0.180   0.289  -3.135   0.176   0.219  -0.006   0.001   0.082  -0.095  -0.000
 -0.119  -0.000   0.039  -0.136   2.120   0.126  -0.020  -0.048   0.169  -3.181   0.063  -0.006  -0.053  -0.010  -0.042   0.011
 -3.106   0.347   0.174  -0.181   0.126   5.123  -0.317  -0.293   0.064  -0.112   0.112   0.014  -0.016   0.017  -0.063  -0.008
  0.354  -2.975  -0.003  -0.180  -0.020  -0.317   4.974   0.078   0.122  -0.019  -0.023   0.040   0.108  -0.047  -0.003   0.003
  0.163   0.004  -3.159   0.289  -0.048  -0.293   0.078   5.028  -0.434  -0.019  -0.015  -0.006  -0.012  -0.012  -0.019   0.005
 -0.201  -0.177   0.301  -3.135   0.169   0.064   0.122  -0.434   5.014  -0.314  -0.370   0.003   0.003  -0.073   0.098   0.001
  0.124  -0.016  -0.049   0.176  -3.181  -0.112  -0.019  -0.019  -0.314   5.136  -0.037   0.007   0.075  -0.011   0.022  -0.016
 -0.062   0.023  -0.099   0.219   0.063   0.112  -0.023  -0.015  -0.370  -0.037   2.126  -0.086  -0.050  -0.060   0.052   0.005
 -0.005  -0.017   0.006  -0.006  -0.006   0.014   0.040  -0.006   0.003   0.007  -0.086   0.006   0.002  -0.003  -0.000  -0.000
  0.043  -0.098  -0.024   0.001  -0.053  -0.016   0.108  -0.012   0.003   0.075  -0.050   0.002   0.289  -0.041  -0.024  -0.032
 -0.014   0.023   0.023   0.082  -0.010   0.017  -0.047  -0.012  -0.073  -0.011  -0.060  -0.003  -0.041   0.292   0.012   0.004
  0.045   0.007   0.010  -0.095  -0.042  -0.063  -0.003  -0.019   0.098   0.022   0.052  -0.000  -0.024   0.012   0.275   0.004
  0.001   0.002   0.002  -0.000   0.011  -0.008   0.003   0.005   0.001  -0.016   0.005  -0.000  -0.032   0.004   0.004   0.004
  0.001  -0.007  -0.015   0.002   0.001  -0.001   0.012   0.025  -0.012   0.002   0.012   0.000   0.004  -0.033  -0.002  -0.000
  0.001  -0.001  -0.005   0.002   0.018  -0.005   0.000   0.012   0.007  -0.029  -0.014   0.000   0.003  -0.001  -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    0.23: 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
 -----------------------------------------------------------------------------------------------
   -.291E+02 -.951E+02 0.566E+01   0.311E+02 0.950E+02 -.748E+01   -.214E+01 0.911E+00 0.220E+01   -.139E-01 -.544E-02 0.346E-03
   0.630E+02 -.624E+02 0.248E+02   -.643E+02 0.622E+02 -.250E+02   0.556E+00 0.112E+01 -.531E+00   0.748E-02 0.199E-02 0.401E-02
   0.151E+02 0.530E+02 -.745E+02   -.154E+02 -.552E+02 0.765E+02   -.944E+00 0.152E+01 0.230E+00   0.114E-01 0.935E-02 -.674E-02
   0.543E+02 0.767E+02 0.287E+02   -.566E+02 -.767E+02 -.244E+02   0.343E+00 0.591E+00 -.456E+01   0.772E-02 0.711E-02 0.394E-02
   0.702E+02 -.980E+02 -.244E+02   -.677E+02 0.103E+03 0.225E+02   -.293E+01 -.330E+01 0.966E+00   0.143E-01 0.593E-02 -.891E-02
   0.274E+02 -.756E+00 -.856E+02   -.310E+02 0.685E+00 0.884E+02   0.308E+01 0.783E-01 -.238E+01   -.225E-01 0.488E-02 -.541E-02
   0.846E+01 0.923E+00 0.564E+02   -.961E+01 -.102E+01 -.552E+02   0.108E+01 -.432E+00 0.108E+01   -.238E-01 0.911E-02 0.247E-02
   -.130E+03 0.172E+03 0.265E+02   0.131E+03 -.175E+03 -.296E+02   -.388E+00 0.235E+01 0.138E+01   -.134E-01 -.121E-02 0.166E-02
   -.123E+01 -.454E+02 -.354E+02   0.199E+01 0.451E+02 0.366E+02   0.892E+00 -.208E+00 -.439E+00   0.832E-02 -.508E-02 -.358E-02
   -.526E+02 0.776E+02 -.792E+01   0.528E+02 -.774E+02 0.821E+01   0.332E+00 -.794E+00 0.271E+00   -.544E-02 0.591E-03 0.154E-02
   0.178E+02 -.272E+02 0.429E+02   -.181E+02 0.263E+02 -.429E+02   -.165E+01 0.604E+00 0.778E+00   0.841E-02 -.653E-02 0.369E-02
   0.406E+02 0.677E+02 0.264E+02   -.398E+02 -.692E+02 -.300E+02   0.345E+00 -.192E+01 0.406E+00   0.539E-02 0.686E-03 0.198E-02
   -.640E+02 -.850E+02 -.597E+01   0.637E+02 0.865E+02 0.562E+01   -.519E-01 0.467E+00 -.136E+01   -.787E-02 -.117E-02 -.264E-02
   -.222E+01 -.256E+02 0.599E+02   0.259E+01 0.254E+02 -.611E+02   0.205E+01 0.872E+00 -.685E+00   -.953E-02 -.729E-02 0.393E-02
   0.409E+02 0.193E+02 -.637E+02   -.421E+02 -.186E+02 0.668E+02   0.534E+00 -.240E+00 0.130E+00   -.477E-03 -.630E-02 -.490E-02
   -.604E+02 -.288E+02 0.287E+02   0.609E+02 0.294E+02 -.289E+02   0.412E+00 -.804E+00 0.709E-01   0.563E-02 0.519E-02 0.434E-02
 -----------------------------------------------------------------------------------------------
   -.149E+01 -.815E+00 0.244E+01   0.213E-13 -.107E-12 -.853E-13   0.152E+01 0.804E+00 -.244E+01   -.283E-01 0.118E-01 -.428E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.74088      4.06569      6.22521        -0.116172      0.764441      0.380011
      3.53825      3.12186      0.18327        -0.737834      0.901348     -0.761853
      2.40166      1.21934      4.75402        -1.233304     -0.685263      2.191623
      3.16270      0.75272      2.33021        -1.950841      0.637065     -0.306467
      3.22887      3.07751      3.41119        -0.379033      1.401283     -0.935339
      5.61610      1.65269      4.99702        -0.534430      0.012651      0.373930
      5.43244      1.85157      1.57634        -0.091890     -0.514933      2.364758
      0.35957      0.32982      3.27167         1.211925     -0.675058     -1.675563
      1.74463      4.45898      5.15898         1.655190     -0.520815      0.719479
      0.41774      6.45935      0.06368         0.484781     -0.638127      0.558568
      1.96281      4.81257      1.87599        -1.906777     -0.282295      0.779390
      3.62125      0.12715      0.21551         1.202801     -3.369382     -3.200588
      6.45149      3.50990      3.48759        -0.366319      1.992126     -1.718056
      4.90950      4.91228      2.06659         2.402267      0.663828     -1.880948
      4.35895      5.57255      4.21538        -0.628086      0.514436      3.160656
      1.26270      2.42726      0.83721         0.991781     -0.200129     -0.056707
 -----------------------------------------------------------------------------------
    total drift:                                0.004060      0.001176     -0.007107


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.47184854 eV

  energy  without entropy=     -175.48373404  energy(sigma->0) =     -175.47581038
 
 d Force = 0.5744338E-03[-0.124E-01, 0.136E-01]  d Energy = 0.7192481E-03-0.145E-03
 d Force =-0.1218099E+01[-0.142E+01,-0.101E+01]  d Ewald  =-0.1217982E+01-0.117E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9999

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.471849  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.757372 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= 1.995 BETA=-1.000
     LOOP+:  cpu time    3.38: real time    3.40


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.27: 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  :  1624
 total energy-change (2. order) : 0.1493957E-02  (-0.1130387E-03)
 number of electron     112.0000006 magnetization 
 augmentation part       25.2623486 magnetization 

 Broyden mixing:
  rms(total) = 0.36067E-02    rms(broyden)= 0.35988E-02
  rms(prec ) = 0.41513E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6474.48517710
  -Hartree energ DENC   =     -1005.82535235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.84385834
  PAW double counting   =     15382.96639258   -14530.44184814
  entropy T*S    EENTRO =         0.00741014
  eigenvalues    EBANDS =      -257.17905405
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.47035679 eV

  energy without entropy =     -175.47776693  energy(sigma->0) =     -175.47282684


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




----------------------------------------- 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    0.37: 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) :-0.2607750E-03  (-0.3410122E-03)
 number of electron     112.0000006 magnetization 
 augmentation part       25.2626587 magnetization 

 Broyden mixing:
  rms(total) = 0.25361E-02    rms(broyden)= 0.25294E-02
  rms(prec ) = 0.34210E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0184
  1.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6474.48517710
  -Hartree energ DENC   =     -1005.81856223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.84371558
  PAW double counting   =     15383.00622879   -14530.48179030
  entropy T*S    EENTRO =         0.00763972
  eigenvalues    EBANDS =      -257.18637133
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.47061756 eV

  energy without entropy =     -175.47825728  energy(sigma->0) =     -175.47316414


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




----------------------------------------- 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    0.34: 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  :   843
 total energy-change (2. order) :-0.1736428E-05  (-0.9115562E-05)
 number of electron     112.0000006 magnetization 
 augmentation part       25.2626587 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6474.48517710
  -Hartree energ DENC   =     -1005.83274143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.84320725
  PAW double counting   =     15383.05780477   -14530.53283777
  entropy T*S    EENTRO =         0.00749570
  eigenvalues    EBANDS =      -257.17308668
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.47061930 eV

  energy without entropy =     -175.47811500  energy(sigma->0) =     -175.47311787


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




 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 -36.4293       2 -36.8147       3 -36.4433       4 -36.3738       5 -33.8858
       6 -33.8606       7 -33.6405       8 -33.8406       9 -34.7770      10 -34.7455
      11 -34.9675      12 -34.7745      13 -38.7623      14 -38.8681      15 -38.6357
      16 -38.6693
 
 
 
 E-fermi :   6.6605     XC(G=0): -12.6502     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9408      2.00000
      2     -24.5239      2.00000
      3     -24.4404      2.00000
      4     -24.3552      2.00000
      5     -24.3025      2.00000
      6     -24.2676      2.00000
      7     -24.1965      2.00000
      8     -24.1800      2.00000
      9     -24.1347      2.00000
     10     -24.0208      2.00000
     11     -23.6466      2.00000
     12     -23.5421      2.00000
     13      -1.3815      2.00000
     14       1.1035      2.00000
     15       1.4350      2.00000
     16       1.5571      2.00000
     17       1.7005      2.00000
     18       1.8308      2.00000
     19       2.0412      2.00000
     20       2.1142      2.00000
     21       2.1959      2.00000
     22       2.3388      2.00000
     23       2.3616      2.00000
     24       2.6031      2.00000
     25       2.6720      2.00000
     26       2.7784      2.00000
     27       2.8641      2.00000
     28       3.0871      2.00000
     29       3.1416      2.00000
     30       3.2724      2.00000
     31       3.3664      2.00000
     32       3.6163      2.00000
     33       3.6715      2.00000
     34       3.6854      2.00000
     35       3.7590      2.00000
     36       3.8285      2.00000
     37       3.9105      2.00000
     38       4.1309      2.00000
     39       4.2607      2.00000
     40       4.3170      2.00000
     41       4.3345      2.00000
     42       4.4817      2.00000
     43       4.7414      2.00000
     44       4.7722      2.00000
     45       4.9032      2.00000
     46       4.9669      2.00000
     47       5.2232      2.00000
     48       5.3034      2.00000
     49       5.3233      2.00000
     50       5.4858      2.00000
     51       5.5839      2.00000
     52       5.6300      2.00000
     53       5.8049      2.00000
     54       6.2335      2.00001
     55       6.3370      2.00099
     56       6.5745      1.92865
     57       6.7400      0.11081
     58       6.8611     -0.04044
     59       7.0657     -0.00002
     60       7.2473     -0.00000
     61       7.3529     -0.00000
     62       7.4883     -0.00000
     63       7.7179     -0.00000
     64       7.8548     -0.00000
     65       7.8983     -0.00000
     66       7.9830     -0.00000
     67       8.0983     -0.00000
     68       8.2769     -0.00000
     69       8.3298     -0.00000
     70       8.5527     -0.00000
     71       8.6557     -0.00000
     72       8.7559     -0.00000
     73       8.8580     -0.00000
     74       8.9649     -0.00000
     75       9.1333     -0.00000
     76       9.2665     -0.00000
     77       9.3751     -0.00000
     78       9.3871     -0.00000
     79       9.6093     -0.00000
     80       9.6556     -0.00000
     81       9.7140     -0.00000
     82       9.8663     -0.00000
     83       9.9209     -0.00000
     84      10.0632      0.00000
     85      10.2372      0.00000
     86      10.3886      0.00000
     87      10.4141      0.00000
     88      10.5492      0.00000
     89      10.6155      0.00000
     90      10.7793      0.00000
     91      10.8119      0.00000
     92      10.9655      0.00000
     93      11.0339      0.00000
     94      11.1358      0.00000
     95      11.2707      0.00000
     96      11.4687      0.00000
     97      11.5595      0.00000
     98      11.5864      0.00000
     99      11.7944      0.00000
    100      12.1721      0.00000
    101      12.3723      0.00000
    102      12.5399      0.00000
    103      12.6682      0.00000
    104      12.8161      0.00000
    105      13.2725      0.00000
    106      14.8995      0.00000
    107      15.1596      0.00000
    108      15.6064      0.00000
    109      15.7461      0.00000
    110      16.3756      0.00000
    111      16.7711      0.00000
    112      16.9276      0.00000
    113      17.3934      0.00000
    114      17.4963      0.00000
    115      17.6606      0.00000
    116      17.8923      0.00000
    117      18.1700      0.00000
    118      18.4387      0.00000
    119      18.9419      0.00000
    120      19.0703      0.00000
    121      19.1587      0.00000
    122      19.3606      0.00000
    123      19.5642      0.00000
    124      19.7890      0.00000
    125      19.9957      0.00000
    126      20.2395      0.00000
    127      20.2697      0.00000
    128      20.3119      0.00000
    129      20.3283      0.00000
    130      20.4265      0.00000
    131      20.6358      0.00000
    132      20.8855      0.00000
    133      21.1668      0.00000
    134      21.4348      0.00000
    135      21.6921      0.00000
    136      21.8704      0.00000
    137      22.0231      0.00000
    138      22.0777      0.00000
    139      22.2157      0.00000
    140      22.4748      0.00000
    141      22.6722      0.00000
    142      22.9215      0.00000
    143      23.0520      0.00000
    144      23.1759      0.00000
    145      23.6394      0.00000
    146      23.6737      0.00000
    147      23.7960      0.00000
    148      24.0626      0.00000
    149      24.1896      0.00000
    150      24.3632      0.00000
    151      24.4711      0.00000
    152      24.9178      0.00000
    153      24.9576      0.00000
    154      25.0555      0.00000
    155      25.1782      0.00000
    156      25.4976      0.00000
    157      25.6519      0.00000
    158      25.9026      0.00000
    159      26.3152      0.00000
    160      26.3869      0.00000
    161      26.4396      0.00000
    162      26.9440      0.00000
    163      27.0720      0.00000
    164      27.2250      0.00000
    165      27.4984      0.00000
    166      27.5386      0.00000
    167      27.7586      0.00000
    168      27.9997      0.00000
    169      28.1772      0.00000
    170      28.3302      0.00000
    171      28.5001      0.00000
    172      28.5762      0.00000
    173      28.8275      0.00000
    174      28.9731      0.00000
    175      29.2690      0.00000
    176      29.4257      0.00000
    177      29.6848      0.00000
    178      30.0004      0.00000
    179      30.2722      0.00000
    180      30.4415      0.00000
    181      30.5758      0.00000
    182      30.7558      0.00000
    183      31.0013      0.00000
    184      31.0368      0.00000
    185      31.3105      0.00000
    186      31.5837      0.00000
    187      31.7019      0.00000
    188      31.9247      0.00000
    189      32.0009      0.00000
    190      32.0443      0.00000
    191      32.4460      0.00000
    192      32.4942      0.00000
    193      32.6576      0.00000
    194      33.0545      0.00000
    195      33.0967      0.00000
    196      33.2188      0.00000
    197      33.3498      0.00000
    198      33.4141      0.00000
    199      33.5817      0.00000
    200      33.6356      0.00000
    201      33.8324      0.00000
    202      33.9019      0.00000
    203      34.0436      0.00000
    204      34.1264      0.00000
    205      34.2585      0.00000
    206      34.3892      0.00000
    207      34.4846      0.00000
    208      34.5406      0.00000
    209      34.6848      0.00000
    210      34.7955      0.00000
    211      34.8521      0.00000
    212      35.1435      0.00000
    213      35.2705      0.00000
    214      35.4834      0.00000
    215      35.5394      0.00000
    216      35.7564      0.00000
    217      35.7825      0.00000
    218      36.0698      0.00000
    219      36.2847      0.00000
    220      36.3614      0.00000
    221      36.4365      0.00000
    222      36.6442      0.00000
    223      36.8785      0.00000
    224      36.9802      0.00000
    225      37.2471      0.00000
    226      37.2743      0.00000
    227      37.5500      0.00000
    228      37.5983      0.00000
    229      37.8526      0.00000
    230      37.9609      0.00000
    231      38.0829      0.00000
    232      38.2317      0.00000
    233      38.4079      0.00000
    234      38.4889      0.00000
    235      38.6916      0.00000
    236      38.8601      0.00000
    237      38.9964      0.00000
    238      39.0842      0.00000
    239      39.1863      0.00000
    240      39.3465      0.00000
    241      39.3852      0.00000
    242      39.5834      0.00000
    243      39.6572      0.00000
    244      39.7949      0.00000
    245      39.9834      0.00000
    246      40.1212      0.00000
    247      40.2290      0.00000
    248      40.4021      0.00000
    249      40.5175      0.00000
    250      40.6545      0.00000
    251      40.8021      0.00000
    252      40.9034      0.00000
    253      40.9598      0.00000
    254      41.1827      0.00000
    255      41.2607      0.00000
    256      41.3436      0.00000
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    260      41.6404      0.00000
    261      41.6853      0.00000
    262      41.7152      0.00000
    263      41.7487      0.00000
    264      41.7955      0.00000
    265      41.8235      0.00000
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    267      41.8885      0.00000
    268      41.8976      0.00000
    269      41.9114      0.00000
    270      41.9462      0.00000
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    272      41.9904      0.00000
    273      42.0063      0.00000
    274      42.0140      0.00000
    275      42.0539      0.00000
    276      42.0661      0.00000
    277      42.0999      0.00000
    278      42.1332      0.00000
    279      42.1481      0.00000
    280      42.1731      0.00000
    281      42.2060      0.00000
    282      42.2496      0.00000
    283      42.2571      0.00000
    284      42.3047      0.00000
    285      42.3123      0.00000
    286      42.3768      0.00000
    287      42.4288      0.00000
    288      42.5376      0.00000
    289      42.5869      0.00000
    290      42.6722      0.00000
    291      42.8622      0.00000
    292      42.9316      0.00000
    293      43.1136      0.00000
    294      43.1680      0.00000
    295      43.3160      0.00000
    296      43.5789      0.00000
    297      43.7703      0.00000
    298      43.8402      0.00000
    299      43.9874      0.00000
    300      44.2968      0.00000
    301      44.3743      0.00000
    302      44.6161      0.00000
    303      44.6913      0.00000
    304      44.9651      0.00000
    305      45.1569      0.00000
    306      45.2266      0.00000
    307      45.3327      0.00000
    308      45.4056      0.00000
    309      45.5680      0.00000
    310      45.7898      0.00000
    311      46.0370      0.00000
    312      46.2474      0.00000
    313      46.2996      0.00000
    314      46.3638      0.00000
    315      46.5597      0.00000
    316      46.8173      0.00000
    317      46.9393      0.00000
    318      46.9510      0.00000
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    320      47.1470      0.00000
    321      47.2477      0.00000
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    327      47.6433      0.00000
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    329      47.7234      0.00000
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    332      48.0041      0.00000
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    335      48.2202      0.00000
    336      48.2838      0.00000
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    338      48.4612      0.00000
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    488      70.1662      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
 -7.197   0.011  -0.002  -0.032  -0.000  -7.422   0.011  -0.002
  0.011  -7.195  -0.010  -0.003   0.021   0.011  -7.420  -0.010
 -0.002  -0.010  -7.204   0.001  -0.005  -0.002  -0.010  -7.430
 -0.032  -0.003   0.001  -7.203   0.000  -0.031  -0.003   0.001
 -0.000   0.021  -0.005   0.000  -7.208  -0.000   0.020  -0.005
 -7.422   0.011  -0.002  -0.031  -0.000  -7.638   0.011  -0.002
  0.011  -7.420  -0.010  -0.003   0.020   0.011  -7.636  -0.010
 -0.002  -0.010  -7.430   0.001  -0.005  -0.002  -0.010  -7.645
 -0.031  -0.003   0.001  -7.428   0.000  -0.031  -0.003   0.001
 -0.000   0.020  -0.005   0.000  -7.434  -0.000   0.020  -0.005
  0.001   0.018   0.002  -0.002  -0.001   0.001   0.018   0.002
  0.001   0.035   0.005  -0.003  -0.002   0.001   0.035   0.005
 -0.024   0.035   0.004  -0.000  -0.005  -0.024   0.035   0.004
 -0.000   0.004   0.049  -0.033   0.000  -0.000   0.004   0.050
 -0.008  -0.000   0.017   0.036  -0.039  -0.008  -0.000   0.017
 -0.031   0.046   0.006  -0.001  -0.004  -0.031   0.046   0.006
 -0.001   0.003   0.063  -0.043   0.001  -0.001   0.004   0.063
 -0.011  -0.001   0.021   0.047  -0.048  -0.012  -0.001   0.021
 total augmentation occupancy for first ion, spin component:           1
  2.056  -0.307  -0.168   0.160  -0.119  -3.081   0.362   0.166  -0.197   0.122  -0.070  -0.005   0.046  -0.014   0.043   0.001
 -0.307   1.952  -0.036   0.210  -0.017   0.354  -2.963   0.009  -0.192   0.009   0.018  -0.017  -0.105   0.021   0.007   0.003
 -0.168  -0.036   2.186  -0.184   0.041   0.177   0.003  -3.153   0.293  -0.052  -0.094   0.005  -0.025   0.015   0.008   0.001
  0.160   0.210  -0.184   2.111  -0.156  -0.178  -0.195   0.282  -3.118   0.203   0.231  -0.006   0.001   0.082  -0.105  -0.000
 -0.119  -0.017   0.041  -0.156   2.103   0.125   0.006  -0.051   0.197  -3.158   0.061  -0.006  -0.051  -0.010  -0.040   0.011
 -3.081   0.354   0.177  -0.178   0.125   5.090  -0.331  -0.296   0.069  -0.108   0.123   0.014  -0.018   0.017  -0.062  -0.008
  0.362  -2.963   0.003  -0.195   0.006  -0.331   4.964   0.076   0.141  -0.046  -0.013   0.041   0.119  -0.044  -0.004   0.004
  0.166   0.009  -3.153   0.282  -0.051  -0.296   0.076   5.020  -0.426  -0.015  -0.019  -0.005  -0.012  -0.001  -0.017   0.005
 -0.197  -0.192   0.293  -3.118   0.197   0.069   0.141  -0.426   4.987  -0.346  -0.389   0.003   0.002  -0.073   0.108   0.000
  0.122   0.009  -0.052   0.203  -3.158  -0.108  -0.046  -0.015  -0.346   5.105  -0.042   0.007   0.072  -0.011   0.020  -0.016
 -0.070   0.018  -0.094   0.231   0.061   0.123  -0.013  -0.019  -0.389  -0.042   2.111  -0.086  -0.049  -0.053   0.052   0.005
 -0.005  -0.017   0.005  -0.006  -0.006   0.014   0.041  -0.005   0.003   0.007  -0.086   0.006   0.002  -0.004  -0.000  -0.000
  0.046  -0.105  -0.025   0.001  -0.051  -0.018   0.119  -0.012   0.002   0.072  -0.049   0.002   0.288  -0.040  -0.023  -0.032
 -0.014   0.021   0.015   0.082  -0.010   0.017  -0.044  -0.001  -0.073  -0.011  -0.053  -0.004  -0.040   0.291   0.010   0.004
  0.043   0.007   0.008  -0.105  -0.040  -0.062  -0.004  -0.017   0.108   0.020   0.052  -0.000  -0.023   0.010   0.273   0.004
  0.001   0.003   0.001  -0.000   0.011  -0.008   0.004   0.005   0.000  -0.016   0.005  -0.000  -0.032   0.004   0.004   0.004
  0.001  -0.007  -0.016   0.003   0.001  -0.001   0.014   0.027  -0.014   0.001   0.012   0.000   0.004  -0.033  -0.001  -0.000
  0.001  -0.000  -0.005   0.002   0.018  -0.005  -0.000   0.012   0.007  -0.030  -0.015   0.000   0.003  -0.001  -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
 -----------------------------------------------------------------------------------------------
   -.295E+02 -.947E+02 0.964E+01   0.316E+02 0.945E+02 -.116E+02   -.216E+01 0.928E+00 0.213E+01   0.241E-02 -.145E-02 -.464E-02
   0.620E+02 -.637E+02 0.279E+02   -.632E+02 0.635E+02 -.282E+02   0.556E+00 0.115E+01 -.554E+00   -.155E-02 -.817E-02 -.519E-02
   0.172E+02 0.541E+02 -.753E+02   -.175E+02 -.565E+02 0.774E+02   -.975E+00 0.146E+01 0.127E+00   -.154E-02 0.850E-03 -.620E-02
   0.535E+02 0.788E+02 0.280E+02   -.558E+02 -.788E+02 -.238E+02   0.344E+00 0.532E+00 -.452E+01   -.257E-02 0.435E-02 0.115E-01
   0.691E+02 -.102E+03 -.279E+02   -.664E+02 0.107E+03 0.261E+02   -.288E+01 -.346E+01 0.102E+01   -.216E-02 -.232E-01 0.132E-01
   0.253E+02 0.232E+00 -.850E+02   -.287E+02 -.416E+00 0.877E+02   0.299E+01 0.162E+00 -.230E+01   0.216E-02 -.910E-02 -.113E-01
   0.686E+01 0.115E+01 0.576E+02   -.781E+01 -.115E+01 -.564E+02   0.925E+00 -.523E+00 0.118E+01   0.566E-02 -.121E-01 0.933E-02
   -.129E+03 0.172E+03 0.213E+02   0.130E+03 -.175E+03 -.242E+02   -.354E+00 0.223E+01 0.128E+01   0.579E-02 0.153E-01 0.153E-01
   -.115E+01 -.457E+02 -.349E+02   0.194E+01 0.453E+02 0.361E+02   0.883E+00 -.147E+00 -.398E+00   0.143E-03 0.561E-03 -.501E-02
   -.521E+02 0.772E+02 -.478E+01   0.523E+02 -.771E+02 0.506E+01   0.296E+00 -.790E+00 0.128E+00   0.111E-02 0.689E-02 -.435E-02
   0.186E+02 -.271E+02 0.426E+02   -.189E+02 0.263E+02 -.426E+02   -.176E+01 0.519E+00 0.746E+00   -.703E-03 0.272E-02 0.470E-02
   0.400E+02 0.684E+02 0.280E+02   -.391E+02 -.699E+02 -.317E+02   0.459E+00 -.184E+01 0.335E+00   -.177E-02 0.554E-02 -.544E-02
   -.635E+02 -.859E+02 -.823E+01   0.631E+02 0.875E+02 0.791E+01   0.650E-02 0.504E+00 -.131E+01   0.259E-03 -.761E-02 0.282E-02
   -.240E+01 -.264E+02 0.579E+02   0.272E+01 0.262E+02 -.590E+02   0.196E+01 0.890E+00 -.687E+00   0.563E-04 0.357E-02 0.712E-02
   0.405E+02 0.213E+02 -.647E+02   -.417E+02 -.206E+02 0.678E+02   0.532E+00 -.318E+00 0.175E+00   -.112E-02 0.853E-02 -.116E-02
   -.567E+02 -.292E+02 0.304E+02   0.571E+02 0.298E+02 -.305E+02   0.329E+00 -.741E+00 0.218E-01   -.136E-02 -.885E-02 -.660E-03
 -----------------------------------------------------------------------------------------------
   -.115E+01 -.537E+00 0.261E+01   -.568E-13 0.107E-12 -.355E-14   0.115E+01 0.558E+00 -.263E+01   0.481E-02 -.222E-01 0.200E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.73586      4.06931      6.24224        -0.070923      0.724586      0.119984
      3.53164      3.11417      0.18875        -0.604387      0.987655     -0.912327
      2.40429      1.23359      4.75329        -1.302043     -0.873826      2.230819
      3.16091      0.75766      2.32917        -1.950779      0.525528     -0.253631
      3.22662      3.07266      3.40043        -0.237852      1.597923     -0.796378
      5.60961      1.65147      4.99908        -0.433180     -0.030745      0.413068
      5.43006      1.85149      1.57515        -0.020348     -0.535027      2.395540
      0.36240      0.33270      3.26057         1.183521     -0.569467     -1.558889
      1.74086      4.45886      5.15693         1.671351     -0.498099      0.772211
      0.42216      6.45827      0.07152         0.456577     -0.670320      0.407160
      1.96933      4.81539      1.87988        -2.061612     -0.342804      0.731173
      3.61269      0.12220      0.21793         1.332857     -3.282492     -3.375218
      6.44943      3.50643      3.48729        -0.305783      2.018075     -1.628808
      4.91394      4.90914      2.06040         2.272873      0.711388     -1.760998
      4.35766      5.57985      4.20660        -0.608643      0.412518      3.226490
      1.27276      2.42361      0.84025         0.681160     -0.176216     -0.018212
 -----------------------------------------------------------------------------------
    total drift:                                0.002790     -0.001322     -0.008017


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.47061930 eV

  energy  without entropy=     -175.47811500  energy(sigma->0) =     -175.47311787
 
 d Force =-0.1330811E-02[-0.144E-01, 0.118E-01]  d Energy =-0.1229243E-02-0.102E-03
 d Force =-0.1072971E+01[-0.128E+01,-0.866E+00]  d Ewald  =-0.1072841E+01-0.130E-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  =      -175.470619  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.756143 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= 1.999 BETA=-1.004
     LOOP+:  cpu time    3.38: real time    3.40


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.30: real time    1.30
       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    1.34: real time    1.34

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.3653372E-02  (-0.2003907E-03)
 number of electron     112.0000004 magnetization 
 augmentation part       25.2629407 magnetization 

 Broyden mixing:
  rms(total) = 0.32428E-02    rms(broyden)= 0.32268E-02
  rms(prec ) = 0.44296E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6473.54894745
  -Hartree energ DENC   =     -1006.51852738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.85757098
  PAW double counting   =     15376.71796689   -14524.22837365
  entropy T*S    EENTRO =         0.00456664
  eigenvalues    EBANDS =      -257.36720873
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46696419 eV

  energy without entropy =     -175.47153084  energy(sigma->0) =     -175.46848641


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




----------------------------------------- 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    0.37: 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) :-0.4429921E-03  (-0.5297004E-03)
 number of electron     112.0000004 magnetization 
 augmentation part       25.2631102 magnetization 

 Broyden mixing:
  rms(total) = 0.31117E-02    rms(broyden)= 0.31000E-02
  rms(prec ) = 0.55658E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5469
  0.5469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6473.54894745
  -Hartree energ DENC   =     -1006.49065210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.85839768
  PAW double counting   =     15376.19031826   -14523.70232307
  entropy T*S    EENTRO =         0.00449072
  eigenvalues    EBANDS =      -257.39302631
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46740718 eV

  energy without entropy =     -175.47189790  energy(sigma->0) =     -175.46890409


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




----------------------------------------- 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    0.34: 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  :   870
 total energy-change (2. order) : 0.9186048E-05  (-0.1247458E-04)
 number of electron     112.0000004 magnetization 
 augmentation part       25.2631102 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6473.54894745
  -Hartree energ DENC   =     -1006.51627584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.85737270
  PAW double counting   =     15376.17047723   -14523.68146548
  entropy T*S    EENTRO =         0.00455763
  eigenvalues    EBANDS =      -257.36950186
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46739800 eV

  energy without entropy =     -175.47195563  energy(sigma->0) =     -175.46891721


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




 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 -36.4231       2 -36.8157       3 -36.4516       4 -36.3753       5 -33.8760
       6 -33.8821       7 -33.6454       8 -33.8403       9 -34.7828      10 -34.7492
      11 -34.9566      12 -34.7633      13 -38.7613      14 -38.8575      15 -38.6422
      16 -38.6842
 
 
 
 E-fermi :   6.6622     XC(G=0): -12.6501     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9243      2.00000
      2     -24.5294      2.00000
      3     -24.4404      2.00000
      4     -24.3571      2.00000
      5     -24.3076      2.00000
      6     -24.2611      2.00000
      7     -24.2007      2.00000
      8     -24.1865      2.00000
      9     -24.1355      2.00000
     10     -24.0284      2.00000
     11     -23.6431      2.00000
     12     -23.5722      2.00000
     13      -1.3809      2.00000
     14       1.1009      2.00000
     15       1.4276      2.00000
     16       1.5603      2.00000
     17       1.6932      2.00000
     18       1.8230      2.00000
     19       2.0367      2.00000
     20       2.1091      2.00000
     21       2.1913      2.00000
     22       2.3329      2.00000
     23       2.3581      2.00000
     24       2.6075      2.00000
     25       2.6637      2.00000
     26       2.7727      2.00000
     27       2.8555      2.00000
     28       3.0854      2.00000
     29       3.1345      2.00000
     30       3.2760      2.00000
     31       3.3676      2.00000
     32       3.6121      2.00000
     33       3.6758      2.00000
     34       3.6849      2.00000
     35       3.7582      2.00000
     36       3.8283      2.00000
     37       3.9083      2.00000
     38       4.1417      2.00000
     39       4.2538      2.00000
     40       4.3169      2.00000
     41       4.3465      2.00000
     42       4.4893      2.00000
     43       4.7414      2.00000
     44       4.7578      2.00000
     45       4.8993      2.00000
     46       4.9716      2.00000
     47       5.2238      2.00000
     48       5.3078      2.00000
     49       5.3260      2.00000
     50       5.4712      2.00000
     51       5.5823      2.00000
     52       5.6440      2.00000
     53       5.8038      2.00000
     54       6.2303      2.00001
     55       6.3288      2.00066
     56       6.5780      1.91825
     57       6.7414      0.11293
     58       6.8749     -0.03181
     59       7.0566     -0.00004
     60       7.2339     -0.00000
     61       7.3552     -0.00000
     62       7.5053     -0.00000
     63       7.7296     -0.00000
     64       7.8390     -0.00000
     65       7.8900     -0.00000
     66       7.9800     -0.00000
     67       8.1153     -0.00000
     68       8.2627     -0.00000
     69       8.3449     -0.00000
     70       8.5589     -0.00000
     71       8.6537     -0.00000
     72       8.7423     -0.00000
     73       8.8495     -0.00000
     74       8.9659     -0.00000
     75       9.1313     -0.00000
     76       9.2780     -0.00000
     77       9.3737     -0.00000
     78       9.3835     -0.00000
     79       9.6027     -0.00000
     80       9.6541     -0.00000
     81       9.7031     -0.00000
     82       9.8600     -0.00000
     83       9.9204     -0.00000
     84      10.0748      0.00000
     85      10.2510      0.00000
     86      10.3883      0.00000
     87      10.4080      0.00000
     88      10.5639      0.00000
     89      10.5997      0.00000
     90      10.7836      0.00000
     91      10.8108      0.00000
     92      10.9779      0.00000
     93      11.0394      0.00000
     94      11.1474      0.00000
     95      11.2786      0.00000
     96      11.4745      0.00000
     97      11.5519      0.00000
     98      11.5928      0.00000
     99      11.7777      0.00000
    100      12.1683      0.00000
    101      12.3560      0.00000
    102      12.5419      0.00000
    103      12.6593      0.00000
    104      12.8244      0.00000
    105      13.2583      0.00000
    106      14.9114      0.00000
    107      15.1643      0.00000
    108      15.6120      0.00000
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    487      70.1467      0.00000
    488      70.2981      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
 -7.195   0.011  -0.001  -0.031   0.000  -7.421   0.011  -0.001
  0.011  -7.193  -0.010  -0.003   0.021   0.011  -7.419  -0.010
 -0.001  -0.010  -7.204   0.001  -0.005  -0.001  -0.010  -7.430
 -0.031  -0.003   0.001  -7.202   0.000  -0.031  -0.003   0.001
  0.000   0.021  -0.005   0.000  -7.206   0.000   0.021  -0.005
 -7.421   0.011  -0.001  -0.031   0.000  -7.637   0.011  -0.001
  0.011  -7.419  -0.010  -0.003   0.021   0.011  -7.635  -0.010
 -0.001  -0.010  -7.430   0.001  -0.005  -0.001  -0.010  -7.645
 -0.031  -0.003   0.001  -7.428   0.000  -0.031  -0.003   0.001
  0.000   0.021  -0.005   0.000  -7.432   0.000   0.020  -0.005
  0.001   0.018   0.002  -0.002  -0.001   0.001   0.018   0.002
  0.001   0.035   0.006  -0.003  -0.001   0.002   0.035   0.006
 -0.025   0.039   0.004  -0.001  -0.006  -0.025   0.039   0.004
 -0.001   0.006   0.055  -0.035   0.000  -0.001   0.006   0.055
 -0.007  -0.001   0.017   0.040  -0.040  -0.007  -0.001   0.017
 -0.032   0.051   0.006  -0.001  -0.005  -0.032   0.051   0.006
 -0.001   0.006   0.070  -0.045   0.000  -0.001   0.006   0.071
 -0.010  -0.001   0.022   0.052  -0.050  -0.010  -0.001   0.022
 total augmentation occupancy for first ion, spin component:           1
  2.042  -0.313  -0.168   0.158  -0.120  -3.060   0.369   0.168  -0.195   0.120  -0.076  -0.005   0.049  -0.014   0.041   0.001
 -0.313   1.948  -0.043   0.221  -0.035   0.362  -2.958   0.014  -0.208   0.036   0.012  -0.018  -0.113   0.019   0.006   0.002
 -0.168  -0.043   2.183  -0.177   0.043   0.178   0.009  -3.151   0.283  -0.055  -0.089   0.004  -0.025   0.007   0.006   0.001
  0.158   0.221  -0.177   2.110  -0.177  -0.176  -0.211   0.273  -3.106   0.231   0.242  -0.007   0.001   0.082  -0.114   0.000
 -0.120  -0.035   0.043  -0.177   2.090   0.123   0.034  -0.053   0.226  -3.139   0.060  -0.006  -0.049  -0.010  -0.037   0.011
 -3.060   0.362   0.178  -0.176   0.123   5.061  -0.345  -0.296   0.074  -0.105   0.133   0.013  -0.021   0.017  -0.061  -0.009
  0.369  -2.958   0.009  -0.211   0.034  -0.345   4.961   0.074   0.161  -0.075  -0.002   0.041   0.130  -0.041  -0.004   0.004
  0.168   0.014  -3.151   0.273  -0.053  -0.296   0.074   5.019  -0.416  -0.012  -0.023  -0.003  -0.013   0.010  -0.015   0.006
 -0.195  -0.208   0.283  -3.106   0.226   0.074   0.161  -0.416   4.967  -0.379  -0.406   0.004   0.002  -0.074   0.118  -0.000
  0.120   0.036  -0.055   0.231  -3.139  -0.105  -0.075  -0.012  -0.379   5.078  -0.046   0.008   0.069  -0.011   0.018  -0.016
 -0.076   0.012  -0.089   0.242   0.060   0.133  -0.002  -0.023  -0.406  -0.046   2.096  -0.086  -0.048  -0.047   0.051   0.005
 -0.005  -0.018   0.004  -0.007  -0.006   0.013   0.041  -0.003   0.004   0.008  -0.086   0.006   0.002  -0.004  -0.000  -0.000
  0.049  -0.113  -0.025   0.001  -0.049  -0.021   0.130  -0.013   0.002   0.069  -0.048   0.002   0.288  -0.039  -0.022  -0.032
 -0.014   0.019   0.007   0.082  -0.010   0.017  -0.041   0.010  -0.074  -0.011  -0.047  -0.004  -0.039   0.290   0.009   0.004
  0.041   0.006   0.006  -0.114  -0.037  -0.061  -0.004  -0.015   0.118   0.018   0.051  -0.000  -0.022   0.009   0.272   0.003
  0.001   0.002   0.001   0.000   0.011  -0.009   0.004   0.006  -0.000  -0.016   0.005  -0.000  -0.032   0.004   0.003   0.004
  0.002  -0.008  -0.016   0.004   0.001  -0.002   0.015   0.029  -0.016   0.001   0.012   0.000   0.003  -0.033  -0.001  -0.000
  0.001  -0.000  -0.005   0.002   0.018  -0.004  -0.001   0.011   0.008  -0.030  -0.015   0.000   0.003  -0.001  -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
 -----------------------------------------------------------------------------------------------
   -.299E+02 -.940E+02 0.137E+02   0.320E+02 0.937E+02 -.159E+02   -.217E+01 0.950E+00 0.208E+01   -.398E-02 -.358E-02 -.284E-02
   0.609E+02 -.648E+02 0.309E+02   -.619E+02 0.647E+02 -.314E+02   0.549E+00 0.117E+01 -.586E+00   0.233E-02 -.270E-03 -.207E-02
   0.192E+02 0.551E+02 -.759E+02   -.196E+02 -.575E+02 0.781E+02   -.994E+00 0.137E+01 0.298E-01   0.188E-02 0.289E-02 -.750E-03
   0.526E+02 0.809E+02 0.273E+02   -.549E+02 -.809E+02 -.231E+02   0.358E+00 0.477E+00 -.445E+01   0.200E-02 0.308E-02 -.946E-03
   0.678E+02 -.105E+03 -.314E+02   -.651E+02 0.111E+03 0.297E+02   -.282E+01 -.360E+01 0.105E+01   0.528E-02 -.447E-03 0.168E-02
   0.231E+02 0.118E+01 -.843E+02   -.263E+02 -.148E+01 0.870E+02   0.289E+01 0.254E+00 -.221E+01   -.289E-02 0.227E-02 -.586E-03
   0.549E+01 0.131E+01 0.590E+02   -.621E+01 -.124E+01 -.578E+02   0.770E+00 -.615E+00 0.129E+01   -.402E-02 0.262E-02 0.398E-03
   -.128E+03 0.173E+03 0.159E+02   0.129E+03 -.175E+03 -.185E+02   -.319E+00 0.212E+01 0.117E+01   -.228E-02 0.592E-02 0.604E-02
   -.974E+00 -.459E+02 -.344E+02   0.178E+01 0.455E+02 0.356E+02   0.865E+00 -.862E-01 -.352E+00   0.189E-02 -.185E-02 0.415E-03
   -.515E+02 0.768E+02 -.158E+01   0.517E+02 -.767E+02 0.185E+01   0.254E+00 -.794E+00 -.236E-01   -.161E-02 0.107E-02 -.932E-03
   0.192E+02 -.270E+02 0.424E+02   -.195E+02 0.262E+02 -.424E+02   -.187E+01 0.443E+00 0.715E+00   0.142E-02 -.197E-02 -.141E-03
   0.393E+02 0.690E+02 0.295E+02   -.384E+02 -.704E+02 -.333E+02   0.567E+00 -.174E+01 0.254E+00   0.209E-02 0.386E-03 -.268E-04
   -.629E+02 -.868E+02 -.106E+02   0.626E+02 0.883E+02 0.103E+02   0.618E-01 0.533E+00 -.126E+01   -.182E-02 -.271E-02 0.144E-02
   -.246E+01 -.272E+02 0.558E+02   0.273E+01 0.270E+02 -.567E+02   0.186E+01 0.910E+00 -.697E+00   -.277E-02 -.250E-02 0.890E-03
   0.400E+02 0.232E+02 -.655E+02   -.412E+02 -.225E+02 0.686E+02   0.537E+00 -.392E+00 0.218E+00   0.141E-02 -.140E-02 0.170E-02
   -.530E+02 -.295E+02 0.321E+02   0.531E+02 0.301E+02 -.321E+02   0.243E+00 -.685E+00 -.225E-01   0.155E-02 0.139E-02 0.520E-03
 -----------------------------------------------------------------------------------------------
   -.785E+00 -.319E+00 0.280E+01   0.284E-13 -.888E-13 -.142E-13   0.785E+00 0.314E+00 -.280E+01   0.479E-03 0.492E-02 0.478E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.73080      4.07322      6.25931        -0.017014      0.685038     -0.141304
      3.52479      3.10687      0.19387        -0.457934      1.057297     -1.088973
      2.40640      1.24750      4.75346        -1.360208     -1.070950      2.254842
      3.15834      0.76282      2.32803        -1.934289      0.405400     -0.200188
      3.22426      3.06847      3.38934        -0.087728      1.779777     -0.656133
      5.60293      1.65024      5.00131        -0.343735     -0.047953      0.461327
      5.42766      1.85118      1.57496         0.042823     -0.544751      2.437070
      0.36574      0.33535      3.24881         1.159190     -0.469099     -1.445736
      1.73745      4.45863      5.15505         1.675995     -0.472775      0.837567
      0.42668      6.45705      0.07946         0.426762     -0.714455      0.245065
      1.97541      4.81814      1.88392        -2.208153     -0.387246      0.688123
      3.60440      0.11654      0.21963         1.454721     -3.179233     -3.542149
      6.44730      3.50337      3.48664        -0.247356      2.025091     -1.537001
      4.91887      4.90614      2.05384         2.124839      0.778616     -1.615200
      4.35624      5.58723      4.19850        -0.580406      0.314909      3.268939
      1.28297      2.41992      0.84329         0.353427     -0.159978      0.029011
 -----------------------------------------------------------------------------------
    total drift:                                0.000935     -0.000312     -0.004739


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.46739800 eV

  energy  without entropy=     -175.47195563  energy(sigma->0) =     -175.46891721
 
 d Force =-0.3287401E-02[-0.165E-01, 0.989E-02]  d Energy =-0.3221302E-02-0.661E-04
 d Force =-0.9363758E+00[-0.115E+01,-0.726E+00]  d Ewald  =-0.9362297E+00-0.146E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0006

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.467398  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.752922 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= 2.004 BETA=-1.009
     LOOP+:  cpu time    3.41: real time    3.42


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: 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  :  1600
 total energy-change (2. order) : 0.5228605E-02  (-0.1602221E-03)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2632734 magnetization 

 Broyden mixing:
  rms(total) = 0.29389E-02    rms(broyden)= 0.29258E-02
  rms(prec ) = 0.37316E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.74296226
  -Hartree energ DENC   =     -1007.01471718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.87286485
  PAW double counting   =     15369.49180810   -14517.04429507
  entropy T*S    EENTRO =         0.00348900
  eigenvalues    EBANDS =      -257.61376678
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46217858 eV

  energy without entropy =     -175.46566758  energy(sigma->0) =     -175.46334158


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




----------------------------------------- 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) :-0.3620334E-03  (-0.4662564E-03)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2638038 magnetization 

 Broyden mixing:
  rms(total) = 0.25540E-02    rms(broyden)= 0.25445E-02
  rms(prec ) = 0.45471E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  0.6441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.74296226
  -Hartree energ DENC   =     -1007.00754666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.87265887
  PAW double counting   =     15369.25632067   -14516.80948210
  entropy T*S    EENTRO =         0.00358023
  eigenvalues    EBANDS =      -257.62092209
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46254061 eV

  energy without entropy =     -175.46612085  energy(sigma->0) =     -175.46373402


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




----------------------------------------- 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    0.34: 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    0.63: real time    0.64

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.3790735E-05  (-0.1089703E-04)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2638038 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.74296226
  -Hartree energ DENC   =     -1007.02233373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.87223928
  PAW double counting   =     15369.27904940   -14516.83169897
  entropy T*S    EENTRO =         0.00349105
  eigenvalues    EBANDS =      -257.60697350
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.46253682 eV

  energy without entropy =     -175.46602787  energy(sigma->0) =     -175.46370051


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




 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 -36.4152       2 -36.8171       3 -36.4587       4 -36.3764       5 -33.8676
       6 -33.9072       7 -33.6515       8 -33.8394       9 -34.7869      10 -34.7534
      11 -34.9439      12 -34.7521      13 -38.7606      14 -38.8474      15 -38.6488
      16 -38.6987
 
 
 
 E-fermi :   6.6648     XC(G=0): -12.6500     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9095      2.00000
      2     -24.5367      2.00000
      3     -24.4434      2.00000
      4     -24.3599      2.00000
      5     -24.3142      2.00000
      6     -24.2574      2.00000
      7     -24.2048      2.00000
      8     -24.1936      2.00000
      9     -24.1350      2.00000
     10     -24.0375      2.00000
     11     -23.6408      2.00000
     12     -23.6032      2.00000
     13      -1.3804      2.00000
     14       1.0980      2.00000
     15       1.4204      2.00000
     16       1.5627      2.00000
     17       1.6855      2.00000
     18       1.8153      2.00000
     19       2.0308      2.00000
     20       2.1035      2.00000
     21       2.1870      2.00000
     22       2.3254      2.00000
     23       2.3541      2.00000
     24       2.6132      2.00000
     25       2.6540      2.00000
     26       2.7671      2.00000
     27       2.8484      2.00000
     28       3.0795      2.00000
     29       3.1290      2.00000
     30       3.2801      2.00000
     31       3.3691      2.00000
     32       3.6068      2.00000
     33       3.6731      2.00000
     34       3.6913      2.00000
     35       3.7553      2.00000
     36       3.8293      2.00000
     37       3.9078      2.00000
     38       4.1532      2.00000
     39       4.2468      2.00000
     40       4.3155      2.00000
     41       4.3597      2.00000
     42       4.4971      2.00000
     43       4.7423      2.00000
     44       4.7430      2.00000
     45       4.8933      2.00000
     46       4.9784      2.00000
     47       5.2241      2.00000
     48       5.3124      2.00000
     49       5.3263      2.00000
     50       5.4596      2.00000
     51       5.5801      2.00000
     52       5.6600      2.00000
     53       5.8027      2.00000
     54       6.2249      2.00000
     55       6.3213      2.00043
     56       6.5806      1.91829
     57       6.7450      0.10603
     58       6.8888     -0.02468
     59       7.0458     -0.00008
     60       7.2230     -0.00000
     61       7.3569     -0.00000
     62       7.5230     -0.00000
     63       7.7379     -0.00000
     64       7.8255     -0.00000
     65       7.8837     -0.00000
     66       7.9784     -0.00000
     67       8.1315     -0.00000
     68       8.2408     -0.00000
     69       8.3667     -0.00000
     70       8.5654     -0.00000
     71       8.6504     -0.00000
     72       8.7295     -0.00000
     73       8.8393     -0.00000
     74       8.9667     -0.00000
     75       9.1287     -0.00000
     76       9.2874     -0.00000
     77       9.3724     -0.00000
     78       9.3830     -0.00000
     79       9.5963     -0.00000
     80       9.6473     -0.00000
     81       9.6948     -0.00000
     82       9.8490     -0.00000
     83       9.9261     -0.00000
     84      10.0890      0.00000
     85      10.2650      0.00000
     86      10.3856      0.00000
     87      10.4044      0.00000
     88      10.5707      0.00000
     89      10.5931      0.00000
     90      10.7861      0.00000
     91      10.8095      0.00000
     92      10.9895      0.00000
     93      11.0455      0.00000
     94      11.1571      0.00000
     95      11.2870      0.00000
     96      11.4770      0.00000
     97      11.5389      0.00000
     98      11.6052      0.00000
     99      11.7622      0.00000
    100      12.1641      0.00000
    101      12.3381      0.00000
    102      12.5434      0.00000
    103      12.6475      0.00000
    104      12.8329      0.00000
    105      13.2443      0.00000
    106      14.9214      0.00000
    107      15.1691      0.00000
    108      15.6194      0.00000
    109      15.7534      0.00000
    110      16.3594      0.00000
    111      16.7893      0.00000
    112      16.9118      0.00000
    113      17.3715      0.00000
    114      17.5036      0.00000
    115      17.6340      0.00000
    116      17.8861      0.00000
    117      18.1385      0.00000
    118      18.4244      0.00000
    119      18.9572      0.00000
    120      19.1214      0.00000
    121      19.1478      0.00000
    122      19.3453      0.00000
    123      19.5770      0.00000
    124      19.7700      0.00000
    125      20.0270      0.00000
    126      20.2320      0.00000
    127      20.2674      0.00000
    128      20.3304      0.00000
    129      20.3828      0.00000
    130      20.4799      0.00000
    131      20.6627      0.00000
    132      20.8494      0.00000
    133      21.1285      0.00000
    134      21.4402      0.00000
    135      21.6923      0.00000
    136      21.8592      0.00000
    137      22.0019      0.00000
    138      22.0458      0.00000
    139      22.2462      0.00000
    140      22.4436      0.00000
    141      22.7153      0.00000
    142      22.9379      0.00000
    143      23.0477      0.00000
    144      23.1601      0.00000
    145      23.5743      0.00000
    146      23.7023      0.00000
    147      23.8156      0.00000
    148      24.0481      0.00000
    149      24.1993      0.00000
    150      24.4560      0.00000
    151      24.4993      0.00000
    152      24.8836      0.00000
    153      24.9137      0.00000
    154      25.0453      0.00000
    155      25.1916      0.00000
    156      25.5010      0.00000
    157      25.6559      0.00000
    158      25.8604      0.00000
    159      26.3103      0.00000
    160      26.3833      0.00000
    161      26.4691      0.00000
    162      26.9142      0.00000
    163      27.0838      0.00000
    164      27.2190      0.00000
    165      27.4683      0.00000
    166      27.5522      0.00000
    167      27.8035      0.00000
    168      27.9704      0.00000
    169      28.1577      0.00000
    170      28.2754      0.00000
    171      28.5204      0.00000
    172      28.5529      0.00000
    173      28.8563      0.00000
    174      28.9873      0.00000
    175      29.3294      0.00000
    176      29.4697      0.00000
    177      29.6724      0.00000
    178      29.9693      0.00000
    179      30.2582      0.00000
    180      30.4354      0.00000
    181      30.5340      0.00000
    182      30.7165      0.00000
    183      30.9907      0.00000
    184      31.0692      0.00000
    185      31.2890      0.00000
    186      31.5939      0.00000
    187      31.7477      0.00000
    188      31.9241      0.00000
    189      31.9864      0.00000
    190      32.0790      0.00000
    191      32.4543      0.00000
    192      32.4996      0.00000
    193      32.6355      0.00000
    194      33.0363      0.00000
    195      33.0737      0.00000
    196      33.2279      0.00000
    197      33.3519      0.00000
    198      33.3986      0.00000
    199      33.5488      0.00000
    200      33.6651      0.00000
    201      33.8474      0.00000
    202      33.9250      0.00000
    203      34.0350      0.00000
    204      34.1745      0.00000
    205      34.2630      0.00000
    206      34.3656      0.00000
    207      34.4932      0.00000
    208      34.5502      0.00000
    209      34.6867      0.00000
    210      34.7741      0.00000
    211      34.8096      0.00000
    212      35.1458      0.00000
    213      35.2855      0.00000
    214      35.4525      0.00000
    215      35.5015      0.00000
    216      35.7724      0.00000
    217      35.7925      0.00000
    218      36.1316      0.00000
    219      36.2159      0.00000
    220      36.3171      0.00000
    221      36.5661      0.00000
    222      36.6737      0.00000
    223      36.8552      0.00000
    224      37.0502      0.00000
    225      37.1819      0.00000
    226      37.2757      0.00000
    227      37.4833      0.00000
    228      37.5688      0.00000
    229      37.8726      0.00000
    230      37.9775      0.00000
    231      38.1144      0.00000
    232      38.2440      0.00000
    233      38.3952      0.00000
    234      38.5041      0.00000
    235      38.7043      0.00000
    236      38.8525      0.00000
    237      38.9728      0.00000
    238      39.1169      0.00000
    239      39.2052      0.00000
    240      39.3475      0.00000
    241      39.4460      0.00000
    242      39.5312      0.00000
    243      39.6523      0.00000
    244      39.7728      0.00000
    245      40.0039      0.00000
    246      40.0738      0.00000
    247      40.1915      0.00000
    248      40.4273      0.00000
    249      40.5067      0.00000
    250      40.6916      0.00000
    251      40.7694      0.00000
    252      40.9451      0.00000
    253      41.0424      0.00000
    254      41.1945      0.00000
    255      41.2773      0.00000
    256      41.3761      0.00000
    257      41.4772      0.00000
    258      41.5650      0.00000
    259      41.5954      0.00000
    260      41.6356      0.00000
    261      41.6668      0.00000
    262      41.6948      0.00000
    263      41.7594      0.00000
    264      41.7779      0.00000
    265      41.8155      0.00000
    266      41.8558      0.00000
    267      41.8841      0.00000
    268      41.8905      0.00000
    269      41.9107      0.00000
    270      41.9307      0.00000
    271      41.9630      0.00000
    272      41.9821      0.00000
    273      41.9954      0.00000
    274      42.0149      0.00000
    275      42.0449      0.00000
    276      42.0799      0.00000
    277      42.1105      0.00000
    278      42.1383      0.00000
    279      42.1531      0.00000
    280      42.1835      0.00000
    281      42.1984      0.00000
    282      42.2544      0.00000
    283      42.2635      0.00000
    284      42.3068      0.00000
    285      42.3144      0.00000
    286      42.3843      0.00000
    287      42.4519      0.00000
    288      42.5465      0.00000
    289      42.5769      0.00000
    290      42.6844      0.00000
    291      42.8669      0.00000
    292      42.9618      0.00000
    293      43.1118      0.00000
    294      43.1425      0.00000
    295      43.2704      0.00000
    296      43.6055      0.00000
    297      43.8120      0.00000
    298      43.8750      0.00000
    299      43.9782      0.00000
    300      44.2505      0.00000
    301      44.3654      0.00000
    302      44.5896      0.00000
    303      44.6553      0.00000
    304      44.9945      0.00000
    305      45.1829      0.00000
    306      45.1956      0.00000
    307      45.3263      0.00000
    308      45.4204      0.00000
    309      45.6003      0.00000
    310      45.7519      0.00000
    311      46.0374      0.00000
    312      46.2165      0.00000
    313      46.2762      0.00000
    314      46.3274      0.00000
    315      46.5087      0.00000
    316      46.8247      0.00000
    317      46.9379      0.00000
    318      46.9789      0.00000
    319      47.0542      0.00000
    320      47.1219      0.00000
    321      47.2387      0.00000
    322      47.2961      0.00000
    323      47.3699      0.00000
    324      47.4171      0.00000
    325      47.4758      0.00000
    326      47.5129      0.00000
    327      47.6391      0.00000
    328      47.6956      0.00000
    329      47.7252      0.00000
    330      47.7999      0.00000
    331      47.8476      0.00000
    332      47.9892      0.00000
    333      48.0583      0.00000
    334      48.0710      0.00000
    335      48.1882      0.00000
    336      48.2317      0.00000
    337      48.4318      0.00000
    338      48.5036      0.00000
    339      48.5115      0.00000
    340      48.6656      0.00000
    341      48.7790      0.00000
    342      48.9097      0.00000
    343      49.2408      0.00000
    344      49.4050      0.00000
    345      49.5430      0.00000
    346      49.8037      0.00000
    347      49.8851      0.00000
    348      49.9602      0.00000
    349      50.0729      0.00000
    350      50.2528      0.00000
    351      50.4882      0.00000
    352      50.5592      0.00000
    353      50.7120      0.00000
    354      50.8804      0.00000
    355      51.0814      0.00000
    356      51.2430      0.00000
    357      51.3420      0.00000
    358      51.4692      0.00000
    359      51.6446      0.00000
    360      51.9032      0.00000
    361      51.9603      0.00000
    362      52.0949      0.00000
    363      52.2729      0.00000
    364      52.4335      0.00000
    365      52.5261      0.00000
    366      52.6522      0.00000
    367      52.9401      0.00000
    368      52.9866      0.00000
    369      53.1973      0.00000
    370      53.3514      0.00000
    371      53.4284      0.00000
    372      53.6094      0.00000
    373      53.8666      0.00000
    374      54.0300      0.00000
    375      54.1115      0.00000
    376      54.1218      0.00000
    377      54.1838      0.00000
    378      54.2307      0.00000
    379      54.4767      0.00000
    380      54.5625      0.00000
    381      54.7366      0.00000
    382      54.7932      0.00000
    383      54.9488      0.00000
    384      55.2257      0.00000
    385      55.3283      0.00000
    386      55.4888      0.00000
    387      55.5917      0.00000
    388      55.7871      0.00000
    389      55.9066      0.00000
    390      56.0502      0.00000
    391      56.1365      0.00000
    392      56.3111      0.00000
    393      56.4190      0.00000
    394      56.4416      0.00000
    395      56.6169      0.00000
    396      56.9733      0.00000
    397      57.0201      0.00000
    398      57.1823      0.00000
    399      57.3588      0.00000
    400      57.4274      0.00000
    401      57.4828      0.00000
    402      57.6055      0.00000
    403      57.7122      0.00000
    404      57.7271      0.00000
    405      57.9883      0.00000
    406      58.1540      0.00000
    407      58.2151      0.00000
    408      58.3927      0.00000
    409      58.5980      0.00000
    410      58.6725      0.00000
    411      58.8217      0.00000
    412      58.8853      0.00000
    413      59.1657      0.00000
    414      59.3862      0.00000
    415      59.4665      0.00000
    416      59.5218      0.00000
    417      59.6298      0.00000
    418      59.6764      0.00000
    419      59.8303      0.00000
    420      59.8866      0.00000
    421      60.0213      0.00000
    422      60.1685      0.00000
    423      60.2767      0.00000
    424      60.5049      0.00000
    425      60.5643      0.00000
    426      60.8987      0.00000
    427      61.0113      0.00000
    428      61.2313      0.00000
    429      61.2741      0.00000
    430      61.3325      0.00000
    431      61.4341      0.00000
    432      61.5395      0.00000
    433      61.7804      0.00000
    434      61.8180      0.00000
    435      62.0488      0.00000
    436      62.2000      0.00000
    437      62.2301      0.00000
    438      62.3237      0.00000
    439      62.4522      0.00000
    440      62.5508      0.00000
    441      62.8257      0.00000
    442      62.9083      0.00000
    443      62.9610      0.00000
    444      63.1237      0.00000
    445      63.3232      0.00000
    446      63.4351      0.00000
    447      63.5683      0.00000
    448      63.7645      0.00000
    449      63.8581      0.00000
    450      64.0886      0.00000
    451      64.1666      0.00000
    452      64.2193      0.00000
    453      64.3585      0.00000
    454      64.4678      0.00000
    455      64.5404      0.00000
    456      64.6560      0.00000
    457      64.6698      0.00000
    458      64.9067      0.00000
    459      65.0615      0.00000
    460      65.0928      0.00000
    461      65.3582      0.00000
    462      65.4750      0.00000
    463      65.5648      0.00000
    464      65.6421      0.00000
    465      65.8218      0.00000
    466      65.9451      0.00000
    467      66.1317      0.00000
    468      66.2874      0.00000
    469      66.3749      0.00000
    470      66.5523      0.00000
    471      66.6801      0.00000
    472      66.7531      0.00000
    473      67.1729      0.00000
    474      67.2781      0.00000
    475      67.3543      0.00000
    476      67.5756      0.00000
    477      67.7480      0.00000
    478      67.9201      0.00000
    479      67.9697      0.00000
    480      68.3107      0.00000
    481      68.7317      0.00000
    482      68.8009      0.00000
    483      69.2324      0.00000
    484      69.3426      0.00000
    485      69.4193      0.00000
    486      69.7306      0.00000
    487      70.0625      0.00000
    488      70.4402      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   0.010  -0.001  -0.031   0.000  -7.420   0.010  -0.001
  0.010  -7.192  -0.010  -0.004   0.021   0.010  -7.418  -0.010
 -0.001  -0.010  -7.204   0.001  -0.005  -0.001  -0.010  -7.430
 -0.031  -0.004   0.001  -7.201   0.000  -0.030  -0.004   0.001
  0.000   0.021  -0.005   0.000  -7.204   0.000   0.021  -0.005
 -7.420   0.010  -0.001  -0.030   0.000  -7.635   0.010  -0.001
  0.010  -7.418  -0.010  -0.004   0.021   0.010  -7.633  -0.010
 -0.001  -0.010  -7.430   0.001  -0.005  -0.001  -0.010  -7.645
 -0.030  -0.004   0.001  -7.427   0.000  -0.030  -0.004   0.001
  0.000   0.021  -0.005   0.000  -7.430   0.000   0.021  -0.005
  0.001   0.018   0.003  -0.002  -0.000   0.002   0.018   0.003
  0.002   0.035   0.007  -0.003  -0.001   0.003   0.035   0.007
 -0.026   0.043   0.004  -0.001  -0.007  -0.026   0.043   0.004
 -0.001   0.008   0.060  -0.037   0.000  -0.001   0.008   0.061
 -0.006  -0.001   0.017   0.043  -0.041  -0.006  -0.001   0.017
 -0.034   0.056   0.006  -0.001  -0.007  -0.034   0.056   0.006
 -0.001   0.009   0.078  -0.047   0.000  -0.001   0.009   0.078
 -0.008  -0.001   0.022   0.057  -0.051  -0.009  -0.001   0.022
 total augmentation occupancy for first ion, spin component:           1
  2.031  -0.319  -0.167   0.157  -0.120  -3.044   0.376   0.167  -0.194   0.118  -0.082  -0.005   0.051  -0.014   0.038   0.001
 -0.319   1.950  -0.051   0.232  -0.055   0.371  -2.959   0.021  -0.226   0.065   0.006  -0.018  -0.120   0.017   0.005   0.002
 -0.167  -0.051   2.183  -0.170   0.044   0.177   0.016  -3.155   0.273  -0.057  -0.083   0.003  -0.025  -0.000   0.004   0.001
  0.157   0.232  -0.170   2.113  -0.199  -0.175  -0.228   0.263  -3.100   0.260   0.252  -0.007   0.001   0.081  -0.124   0.000
 -0.120  -0.055   0.044  -0.199   2.081   0.121   0.064  -0.056   0.256  -3.124   0.058  -0.006  -0.046  -0.010  -0.034   0.011
 -3.044   0.371   0.177  -0.175   0.121   5.038  -0.359  -0.293   0.082  -0.101   0.144   0.013  -0.024   0.018  -0.058  -0.009
  0.376  -2.959   0.016  -0.228   0.064  -0.359   4.965   0.070   0.183  -0.106   0.009   0.041   0.140  -0.038  -0.005   0.005
  0.167   0.021  -3.155   0.263  -0.056  -0.293   0.070   5.025  -0.405  -0.008  -0.028  -0.001  -0.015   0.022  -0.012   0.006
 -0.194  -0.226   0.273  -3.100   0.256   0.082   0.183  -0.405   4.954  -0.413  -0.423   0.005   0.002  -0.074   0.127  -0.001
  0.118   0.065  -0.057   0.260  -3.124  -0.101  -0.106  -0.008  -0.413   5.057  -0.050   0.008   0.065  -0.012   0.015  -0.017
 -0.082   0.006  -0.083   0.252   0.058   0.144   0.009  -0.028  -0.423  -0.050   2.081  -0.085  -0.047  -0.041   0.050   0.006
 -0.005  -0.018   0.003  -0.007  -0.006   0.013   0.041  -0.001   0.005   0.008  -0.085   0.006   0.002  -0.004  -0.000  -0.000
  0.051  -0.120  -0.025   0.001  -0.046  -0.024   0.140  -0.015   0.002   0.065  -0.047   0.002   0.288  -0.038  -0.021  -0.032
 -0.014   0.017  -0.000   0.081  -0.010   0.018  -0.038   0.022  -0.074  -0.012  -0.041  -0.004  -0.038   0.289   0.008   0.004
  0.038   0.005   0.004  -0.124  -0.034  -0.058  -0.005  -0.012   0.127   0.015   0.050  -0.000  -0.021   0.008   0.271   0.003
  0.001   0.002   0.001   0.000   0.011  -0.009   0.005   0.006  -0.001  -0.017   0.006  -0.000  -0.032   0.004   0.003   0.004
  0.002  -0.009  -0.017   0.005   0.001  -0.002   0.017   0.031  -0.017   0.001   0.012   0.000   0.003  -0.032  -0.001  -0.000
  0.001  -0.000  -0.004   0.003   0.018  -0.004  -0.001   0.010   0.008  -0.030  -0.015   0.000   0.003  -0.001  -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
 -----------------------------------------------------------------------------------------------
   -.303E+02 -.931E+02 0.178E+02   0.326E+02 0.928E+02 -.202E+02   -.218E+01 0.978E+00 0.204E+01   -.251E-02 -.400E-02 -.214E-02
   0.596E+02 -.659E+02 0.337E+02   -.604E+02 0.658E+02 -.344E+02   0.536E+00 0.118E+01 -.623E+00   -.768E-03 -.488E-02 -.375E-02
   0.210E+02 0.558E+02 -.763E+02   -.214E+02 -.583E+02 0.787E+02   -.100E+01 0.127E+01 -.601E-01   0.105E-03 0.115E-02 -.307E-02
   0.515E+02 0.829E+02 0.266E+02   -.538E+02 -.830E+02 -.224E+02   0.383E+00 0.429E+00 -.436E+01   -.729E-03 0.384E-02 0.495E-02
   0.666E+02 -.108E+03 -.351E+02   -.638E+02 0.114E+03 0.335E+02   -.275E+01 -.372E+01 0.107E+01   0.947E-03 -.130E-01 0.483E-02
   0.208E+02 0.213E+01 -.835E+02   -.239E+02 -.251E+01 0.861E+02   0.279E+01 0.351E+00 -.211E+01   0.793E-04 -.374E-02 -.694E-02
   0.431E+01 0.145E+01 0.605E+02   -.484E+01 -.128E+01 -.595E+02   0.622E+00 -.704E+00 0.141E+01   -.102E-03 -.264E-02 0.711E-02
   -.126E+03 0.173E+03 0.102E+02   0.128E+03 -.175E+03 -.126E+02   -.285E+00 0.199E+01 0.105E+01   0.202E-02 0.143E-01 0.709E-02
   -.696E+00 -.461E+02 -.338E+02   0.153E+01 0.457E+02 0.351E+02   0.837E+00 -.279E-01 -.300E+00   0.247E-02 -.118E-02 -.960E-03
   -.508E+02 0.763E+02 0.168E+01   0.510E+02 -.763E+02 -.142E+01   0.206E+00 -.808E+00 -.180E+00   0.847E-03 0.456E-02 -.123E-02
   0.197E+02 -.269E+02 0.422E+02   -.201E+02 0.262E+02 -.422E+02   -.196E+01 0.379E+00 0.681E+00   0.533E-03 0.506E-05 0.177E-02
   0.385E+02 0.694E+02 0.308E+02   -.376E+02 -.709E+02 -.346E+02   0.669E+00 -.163E+01 0.166E+00   -.339E-03 0.334E-02 -.172E-02
   -.623E+02 -.875E+02 -.131E+02   0.620E+02 0.890E+02 0.128E+02   0.115E+00 0.551E+00 -.121E+01   -.207E-04 -.583E-02 -.197E-03
   -.243E+01 -.280E+02 0.536E+02   0.264E+01 0.279E+02 -.543E+02   0.176E+01 0.930E+00 -.716E+00   -.226E-02 -.129E-03 0.362E-02
   0.395E+02 0.251E+02 -.662E+02   -.406E+02 -.244E+02 0.692E+02   0.548E+00 -.461E+00 0.257E+00   -.707E-03 0.358E-02 -.127E-02
   -.491E+02 -.299E+02 0.339E+02   0.490E+02 0.304E+02 -.338E+02   0.153E+00 -.636E+00 -.671E-01   0.209E-02 -.285E-02 0.592E-03
 -----------------------------------------------------------------------------------------------
   -.437E+00 -.656E-01 0.294E+01   0.142E-13 -.213E-13 0.284E-13   0.435E+00 0.754E-01 -.295E+01   0.165E-02 -.744E-02 0.868E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.72574      4.07741      6.27634         0.045629      0.645119     -0.403836
      3.51775      3.09999      0.19855        -0.298735      1.110161     -1.284317
      2.40797      1.26098      4.75453        -1.402929     -1.269770      2.263572
      3.15499      0.76815      2.32682        -1.902123      0.279322     -0.148871
      3.22188      3.06503      3.37796         0.067180      1.946651     -0.515897
      5.59611      1.64899      5.00374        -0.268260     -0.039115      0.519430
      5.42529      1.85064      1.57579         0.095324     -0.538145      2.486440
      0.36956      0.33780      3.23644         1.138215     -0.384976     -1.345454
      1.73440      4.45830      5.15335         1.670426     -0.446925      0.914144
      0.43129      6.45567      0.08745         0.395015     -0.774432      0.076190
      1.98101      4.82081      1.88811        -2.344786     -0.416257      0.646515
      3.59642      0.11020      0.22058         1.567734     -3.062391     -3.696012
      6.44512      3.50074      3.48568        -0.191484      2.014848     -1.442331
      4.92424      4.90331      2.04693         1.959829      0.863910     -1.444190
      4.35470      5.59468      4.19107        -0.543929      0.221267      3.290107
      1.29325      2.41620      0.84633         0.012352     -0.146883      0.081046
 -----------------------------------------------------------------------------------
    total drift:                               -0.000539      0.002383     -0.003466


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.46253682 eV

  energy  without entropy=     -175.46602787  energy(sigma->0) =     -175.46370051
 
 d Force =-0.4960611E-02[-0.181E-01, 0.814E-02]  d Energy =-0.4861176E-02-0.994E-04
 d Force =-0.8061375E+00[-0.102E+01,-0.593E+00]  d Ewald  =-0.8059852E+00-0.152E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0009

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.462537  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.748060 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= 2.008 BETA=-1.013
     LOOP+:  cpu time    3.39: real time    3.41


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.32: 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  :  1616
 total energy-change (2. order) : 0.6170902E-02  (-0.1595172E-03)
 number of electron     112.0000019 magnetization 
 augmentation part       25.2635276 magnetization 

 Broyden mixing:
  rms(total) = 0.33559E-02    rms(broyden)= 0.33459E-02
  rms(prec ) = 0.36741E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.06380739
  -Hartree energ DENC   =     -1007.34748924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.88776117
  PAW double counting   =     15362.88428505   -14510.48479289
  entropy T*S    EENTRO =         0.00499239
  eigenvalues    EBANDS =      -257.89292692
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.45636971 eV

  energy without entropy =     -175.46136210  energy(sigma->0) =     -175.45803384


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




----------------------------------------- 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    0.38: 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) :-0.3289802E-03  (-0.4510622E-03)
 number of electron     112.0000019 magnetization 
 augmentation part       25.2639305 magnetization 

 Broyden mixing:
  rms(total) = 0.26469E-02    rms(broyden)= 0.26353E-02
  rms(prec ) = 0.36301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8434
  0.8434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.06380739
  -Hartree energ DENC   =     -1007.33600493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.88795489
  PAW double counting   =     15363.08995190   -14510.69125950
  entropy T*S    EENTRO =         0.00489984
  eigenvalues    EBANDS =      -257.90365419
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.45669869 eV

  energy without entropy =     -175.46159853  energy(sigma->0) =     -175.45833197


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




----------------------------------------- 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    0.34: 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  :   857
 total energy-change (2. order) : 0.3975686E-05  (-0.9644185E-05)
 number of electron     112.0000019 magnetization 
 augmentation part       25.2639305 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.06380739
  -Hartree energ DENC   =     -1007.35651673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.88719964
  PAW double counting   =     15363.26726167   -14510.86764825
  entropy T*S    EENTRO =         0.00493362
  eigenvalues    EBANDS =      -257.88484846
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.45669472 eV

  energy without entropy =     -175.46162833  energy(sigma->0) =     -175.45833925


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




 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 -36.4053       2 -36.8173       3 -36.4672       4 -36.3773       5 -33.8604
       6 -33.9352       7 -33.6587       8 -33.8384       9 -34.7891      10 -34.7587
      11 -34.9295      12 -34.7406      13 -38.7607      14 -38.8378      15 -38.6558
      16 -38.7124
 
 
 
 E-fermi :   6.6683     XC(G=0): -12.6498     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8963      2.00000
      2     -24.5458      2.00000
      3     -24.4498      2.00000
      4     -24.3634      2.00000
      5     -24.3226      2.00000
      6     -24.2573      2.00000
      7     -24.2078      2.00000
      8     -24.2003      2.00000
      9     -24.1331      2.00000
     10     -24.0478      2.00000
     11     -23.6540      2.00000
     12     -23.6205      2.00000
     13      -1.3800      2.00000
     14       1.0949      2.00000
     15       1.4133      2.00000
     16       1.5642      2.00000
     17       1.6776      2.00000
     18       1.8075      2.00000
     19       2.0236      2.00000
     20       2.0974      2.00000
     21       2.1830      2.00000
     22       2.3164      2.00000
     23       2.3499      2.00000
     24       2.6200      2.00000
     25       2.6430      2.00000
     26       2.7616      2.00000
     27       2.8428      2.00000
     28       3.0692      2.00000
     29       3.1264      2.00000
     30       3.2844      2.00000
     31       3.3709      2.00000
     32       3.6008      2.00000
     33       3.6671      2.00000
     34       3.6997      2.00000
     35       3.7503      2.00000
     36       3.8323      2.00000
     37       3.9084      2.00000
     38       4.1654      2.00000
     39       4.2402      2.00000
     40       4.3125      2.00000
     41       4.3733      2.00000
     42       4.5051      2.00000
     43       4.7265      2.00000
     44       4.7461      2.00000
     45       4.8853      2.00000
     46       4.9867      2.00000
     47       5.2236      2.00000
     48       5.3168      2.00000
     49       5.3235      2.00000
     50       5.4536      2.00000
     51       5.5771      2.00000
     52       5.6769      2.00000
     53       5.8013      2.00000
     54       6.2178      2.00000
     55       6.3141      2.00027
     56       6.5817      1.93191
     57       6.7516      0.08731
     58       6.9024     -0.01933
     59       7.0335     -0.00016
     60       7.2152     -0.00000
     61       7.3580     -0.00000
     62       7.5411     -0.00000
     63       7.7414     -0.00000
     64       7.8151     -0.00000
     65       7.8795     -0.00000
     66       7.9786     -0.00000
     67       8.1467     -0.00000
     68       8.2173     -0.00000
     69       8.3889     -0.00000
     70       8.5711     -0.00000
     71       8.6453     -0.00000
     72       8.7186     -0.00000
     73       8.8276     -0.00000
     74       8.9671     -0.00000
     75       9.1255     -0.00000
     76       9.2926     -0.00000
     77       9.3712     -0.00000
     78       9.3879     -0.00000
     79       9.5891     -0.00000
     80       9.6355     -0.00000
     81       9.6897     -0.00000
     82       9.8375     -0.00000
     83       9.9345     -0.00000
     84      10.1054      0.00000
     85      10.2783      0.00000
     86      10.3792      0.00000
     87      10.4043      0.00000
     88      10.5582      0.00000
     89      10.6087      0.00000
     90      10.7868      0.00000
     91      10.8077      0.00000
     92      11.0000      0.00000
     93      11.0523      0.00000
     94      11.1647      0.00000
     95      11.2954      0.00000
     96      11.4757      0.00000
     97      11.5252      0.00000
     98      11.6196      0.00000
     99      11.7486      0.00000
    100      12.1594      0.00000
    101      12.3192      0.00000
    102      12.5445      0.00000
    103      12.6332      0.00000
    104      12.8409      0.00000
    105      13.2307      0.00000
    106      14.9292      0.00000
    107      15.1741      0.00000
    108      15.6282      0.00000
    109      15.7574      0.00000
    110      16.3524      0.00000
    111      16.7955      0.00000
    112      16.9060      0.00000
    113      17.3585      0.00000
    114      17.5105      0.00000
    115      17.6210      0.00000
    116      17.8868      0.00000
    117      18.1231      0.00000
    118      18.4166      0.00000
    119      18.9619      0.00000
    120      19.1381      0.00000
    121      19.1467      0.00000
    122      19.3360      0.00000
    123      19.5852      0.00000
    124      19.7620      0.00000
    125      20.0455      0.00000
    126      20.2295      0.00000
    127      20.2636      0.00000
    128      20.3397      0.00000
    129      20.4122      0.00000
    130      20.5131      0.00000
    131      20.6792      0.00000
    132      20.8280      0.00000
    133      21.1129      0.00000
    134      21.4433      0.00000
    135      21.6964      0.00000
    136      21.8536      0.00000
    137      21.9802      0.00000
    138      22.0400      0.00000
    139      22.2623      0.00000
    140      22.4306      0.00000
    141      22.7425      0.00000
    142      22.9453      0.00000
    143      23.0498      0.00000
    144      23.1514      0.00000
    145      23.5358      0.00000
    146      23.7153      0.00000
    147      23.8215      0.00000
    148      24.0387      0.00000
    149      24.2058      0.00000
    150      24.4901      0.00000
    151      24.5246      0.00000
    152      24.8550      0.00000
    153      24.8949      0.00000
    154      25.0518      0.00000
    155      25.1989      0.00000
    156      25.5040      0.00000
    157      25.6582      0.00000
    158      25.8394      0.00000
    159      26.3077      0.00000
    160      26.3594      0.00000
    161      26.5003      0.00000
    162      26.9003      0.00000
    163      27.0846      0.00000
    164      27.2212      0.00000
    165      27.4436      0.00000
    166      27.5638      0.00000
    167      27.8278      0.00000
    168      27.9627      0.00000
    169      28.1553      0.00000
    170      28.2520      0.00000
    171      28.5104      0.00000
    172      28.5574      0.00000
    173      28.8693      0.00000
    174      28.9948      0.00000
    175      29.3580      0.00000
    176      29.4987      0.00000
    177      29.6610      0.00000
    178      29.9514      0.00000
    179      30.2512      0.00000
    180      30.4260      0.00000
    181      30.5195      0.00000
    182      30.6938      0.00000
    183      30.9847      0.00000
    184      31.0838      0.00000
    185      31.2823      0.00000
    186      31.5810      0.00000
    187      31.7839      0.00000
    188      31.9209      0.00000
    189      31.9804      0.00000
    190      32.0969      0.00000
    191      32.4596      0.00000
    192      32.5013      0.00000
    193      32.6248      0.00000
    194      33.0165      0.00000
    195      33.0666      0.00000
    196      33.2351      0.00000
    197      33.3491      0.00000
    198      33.3900      0.00000
    199      33.5280      0.00000
    200      33.6826      0.00000
    201      33.8517      0.00000
    202      33.9407      0.00000
    203      34.0314      0.00000
    204      34.2038      0.00000
    205      34.2634      0.00000
    206      34.3545      0.00000
    207      34.4890      0.00000
    208      34.5637      0.00000
    209      34.6875      0.00000
    210      34.7589      0.00000
    211      34.7999      0.00000
    212      35.1432      0.00000
    213      35.2883      0.00000
    214      35.4400      0.00000
    215      35.4806      0.00000
    216      35.7726      0.00000
    217      35.8117      0.00000
    218      36.1440      0.00000
    219      36.2006      0.00000
    220      36.3078      0.00000
    221      36.6163      0.00000
    222      36.7022      0.00000
    223      36.8488      0.00000
    224      37.0868      0.00000
    225      37.1522      0.00000
    226      37.2775      0.00000
    227      37.4284      0.00000
    228      37.5726      0.00000
    229      37.8707      0.00000
    230      37.9988      0.00000
    231      38.1181      0.00000
    232      38.2545      0.00000
    233      38.3834      0.00000
    234      38.5229      0.00000
    235      38.7099      0.00000
    236      38.8438      0.00000
    237      38.9620      0.00000
    238      39.1399      0.00000
    239      39.2139      0.00000
    240      39.3449      0.00000
    241      39.4493      0.00000
    242      39.5236      0.00000
    243      39.6434      0.00000
    244      39.7676      0.00000
    245      40.0008      0.00000
    246      40.0644      0.00000
    247      40.1742      0.00000
    248      40.4389      0.00000
    249      40.4984      0.00000
    250      40.7081      0.00000
    251      40.7506      0.00000
    252      40.9758      0.00000
    253      41.0823      0.00000
    254      41.1907      0.00000
    255      41.2918      0.00000
    256      41.3915      0.00000
    257      41.4850      0.00000
    258      41.5681      0.00000
    259      41.5930      0.00000
    260      41.6303      0.00000
    261      41.6680      0.00000
    262      41.6847      0.00000
    263      41.7564      0.00000
    264      41.7761      0.00000
    265      41.8115      0.00000
    266      41.8602      0.00000
    267      41.8740      0.00000
    268      41.8885      0.00000
    269      41.9078      0.00000
    270      41.9257      0.00000
    271      41.9578      0.00000
    272      41.9725      0.00000
    273      41.9931      0.00000
    274      42.0207      0.00000
    275      42.0421      0.00000
    276      42.0853      0.00000
    277      42.1165      0.00000
    278      42.1405      0.00000
    279      42.1536      0.00000
    280      42.1901      0.00000
    281      42.1940      0.00000
    282      42.2543      0.00000
    283      42.2709      0.00000
    284      42.3075      0.00000
    285      42.3170      0.00000
    286      42.3899      0.00000
    287      42.4665      0.00000
    288      42.5453      0.00000
    289      42.5747      0.00000
    290      42.6876      0.00000
    291      42.8625      0.00000
    292      42.9663      0.00000
    293      43.1165      0.00000
    294      43.1438      0.00000
    295      43.2489      0.00000
    296      43.6126      0.00000
    297      43.8212      0.00000
    298      43.9109      0.00000
    299      43.9668      0.00000
    300      44.2262      0.00000
    301      44.3584      0.00000
    302      44.5731      0.00000
    303      44.6464      0.00000
    304      44.9961      0.00000
    305      45.1644      0.00000
    306      45.2171      0.00000
    307      45.3224      0.00000
    308      45.4360      0.00000
    309      45.6199      0.00000
    310      45.7352      0.00000
    311      46.0352      0.00000
    312      46.2006      0.00000
    313      46.2447      0.00000
    314      46.3226      0.00000
    315      46.4919      0.00000
    316      46.8197      0.00000
    317      46.9387      0.00000
    318      46.9965      0.00000
    319      47.0555      0.00000
    320      47.1158      0.00000
    321      47.2358      0.00000
    322      47.2948      0.00000
    323      47.3654      0.00000
    324      47.4120      0.00000
    325      47.4716      0.00000
    326      47.5214      0.00000
    327      47.6388      0.00000
    328      47.6864      0.00000
    329      47.7262      0.00000
    330      47.7842      0.00000
    331      47.8530      0.00000
    332      47.9758      0.00000
    333      48.0608      0.00000
    334      48.0680      0.00000
    335      48.1723      0.00000
    336      48.2086      0.00000
    337      48.4403      0.00000
    338      48.5119      0.00000
    339      48.5296      0.00000
    340      48.6319      0.00000
    341      48.7706      0.00000
    342      48.9074      0.00000
    343      49.2505      0.00000
    344      49.3979      0.00000
    345      49.5153      0.00000
    346      49.7897      0.00000
    347      49.8847      0.00000
    348      49.9462      0.00000
    349      50.0914      0.00000
    350      50.2716      0.00000
    351      50.5016      0.00000
    352      50.5583      0.00000
    353      50.7029      0.00000
    354      50.8977      0.00000
    355      51.0673      0.00000
    356      51.2270      0.00000
    357      51.3435      0.00000
    358      51.4729      0.00000
    359      51.6330      0.00000
    360      51.9047      0.00000
    361      51.9784      0.00000
    362      52.0916      0.00000
    363      52.2837      0.00000
    364      52.4335      0.00000
    365      52.5370      0.00000
    366      52.6502      0.00000
    367      52.9749      0.00000
    368      52.9977      0.00000
    369      53.2055      0.00000
    370      53.3318      0.00000
    371      53.4451      0.00000
    372      53.6124      0.00000
    373      53.8614      0.00000
    374      54.0219      0.00000
    375      54.0931      0.00000
    376      54.1189      0.00000
    377      54.1878      0.00000
    378      54.2333      0.00000
    379      54.4734      0.00000
    380      54.5764      0.00000
    381      54.7256      0.00000
    382      54.7666      0.00000
    383      54.9712      0.00000
    384      55.2440      0.00000
    385      55.3067      0.00000
    386      55.5027      0.00000
    387      55.6027      0.00000
    388      55.7921      0.00000
    389      55.9389      0.00000
    390      56.0430      0.00000
    391      56.1230      0.00000
    392      56.3090      0.00000
    393      56.4278      0.00000
    394      56.4455      0.00000
    395      56.6323      0.00000
    396      56.9621      0.00000
    397      57.0251      0.00000
    398      57.1904      0.00000
    399      57.3436      0.00000
    400      57.4312      0.00000
    401      57.4821      0.00000
    402      57.6276      0.00000
    403      57.7002      0.00000
    404      57.7442      0.00000
    405      57.9911      0.00000
    406      58.1414      0.00000
    407      58.2488      0.00000
    408      58.3921      0.00000
    409      58.6009      0.00000
    410      58.6696      0.00000
    411      58.8483      0.00000
    412      58.8928      0.00000
    413      59.1760      0.00000
    414      59.3679      0.00000
    415      59.4674      0.00000
    416      59.5390      0.00000
    417      59.6168      0.00000
    418      59.6957      0.00000
    419      59.8428      0.00000
    420      59.8703      0.00000
    421      59.9927      0.00000
    422      60.1911      0.00000
    423      60.2733      0.00000
    424      60.4823      0.00000
    425      60.5684      0.00000
    426      60.8770      0.00000
    427      60.9758      0.00000
    428      61.2264      0.00000
    429      61.2938      0.00000
    430      61.3295      0.00000
    431      61.4394      0.00000
    432      61.5095      0.00000
    433      61.8111      0.00000
    434      61.8300      0.00000
    435      62.0498      0.00000
    436      62.1713      0.00000
    437      62.2024      0.00000
    438      62.2934      0.00000
    439      62.4562      0.00000
    440      62.5372      0.00000
    441      62.8166      0.00000
    442      62.9166      0.00000
    443      62.9443      0.00000
    444      63.1378      0.00000
    445      63.3415      0.00000
    446      63.4543      0.00000
    447      63.5723      0.00000
    448      63.7695      0.00000
    449      63.8771      0.00000
    450      64.0862      0.00000
    451      64.1436      0.00000
    452      64.2265      0.00000
    453      64.3441      0.00000
    454      64.4583      0.00000
    455      64.5311      0.00000
    456      64.6434      0.00000
    457      64.6657      0.00000
    458      64.9081      0.00000
    459      65.0449      0.00000
    460      65.1129      0.00000
    461      65.3765      0.00000
    462      65.4701      0.00000
    463      65.5643      0.00000
    464      65.6744      0.00000
    465      65.8100      0.00000
    466      65.9498      0.00000
    467      66.1292      0.00000
    468      66.2897      0.00000
    469      66.3989      0.00000
    470      66.5929      0.00000
    471      66.7117      0.00000
    472      66.7666      0.00000
    473      67.1883      0.00000
    474      67.2607      0.00000
    475      67.3366      0.00000
    476      67.5424      0.00000
    477      67.7535      0.00000
    478      67.9322      0.00000
    479      67.9988      0.00000
    480      68.3280      0.00000
    481      68.7294      0.00000
    482      68.7806      0.00000
    483      69.2007      0.00000
    484      69.3231      0.00000
    485      69.5203      0.00000
    486      69.7467      0.00000
    487      69.9458      0.00000
    488      70.4066      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
 -7.192   0.010  -0.000  -0.030   0.000  -7.417   0.010  -0.000
  0.010  -7.190  -0.010  -0.004   0.022   0.010  -7.416  -0.010
 -0.000  -0.010  -7.203   0.001  -0.005  -0.000  -0.010  -7.429
 -0.030  -0.004   0.001  -7.200  -0.000  -0.030  -0.004   0.001
  0.000   0.022  -0.005  -0.000  -7.202   0.000   0.021  -0.005
 -7.417   0.010  -0.000  -0.030   0.000  -7.633   0.010  -0.000
  0.010  -7.416  -0.010  -0.004   0.021   0.010  -7.632  -0.010
 -0.000  -0.010  -7.429   0.001  -0.005  -0.000  -0.010  -7.644
 -0.030  -0.004   0.001  -7.426  -0.000  -0.029  -0.004   0.001
  0.000   0.021  -0.005  -0.000  -7.428   0.000   0.021  -0.005
  0.002   0.017   0.004  -0.002  -0.000   0.002   0.018   0.004
  0.003   0.035   0.008  -0.002  -0.001   0.003   0.035   0.008
 -0.027   0.047   0.004  -0.002  -0.008  -0.027   0.047   0.004
 -0.002   0.010   0.066  -0.039  -0.000  -0.002   0.010   0.067
 -0.005  -0.002   0.017   0.047  -0.042  -0.005  -0.002   0.017
 -0.036   0.062   0.005  -0.002  -0.009  -0.036   0.062   0.006
 -0.002   0.011   0.086  -0.050   0.000  -0.002   0.012   0.086
 -0.007  -0.002   0.022   0.062  -0.052  -0.007  -0.002   0.022
 total augmentation occupancy for first ion, spin component:           1
  2.021  -0.325  -0.163   0.158  -0.119  -3.029   0.384   0.164  -0.194   0.115  -0.088  -0.004   0.054  -0.015   0.035   0.001
 -0.325   1.956  -0.060   0.245  -0.076   0.379  -2.965   0.029  -0.244   0.096  -0.001  -0.018  -0.128   0.015   0.004   0.002
 -0.163  -0.060   2.187  -0.161   0.045   0.174   0.025  -3.162   0.261  -0.059  -0.076   0.002  -0.024  -0.008   0.001   0.001
  0.158   0.245  -0.161   2.119  -0.222  -0.176  -0.247   0.252  -3.099   0.289   0.261  -0.008   0.001   0.080  -0.133   0.000
 -0.119  -0.076   0.045  -0.222   2.075   0.119   0.095  -0.058   0.286  -3.113   0.056  -0.006  -0.043  -0.010  -0.031   0.011
 -3.029   0.379   0.174  -0.176   0.119   5.018  -0.373  -0.288   0.092  -0.097   0.153   0.012  -0.027   0.018  -0.055  -0.009
  0.384  -2.965   0.025  -0.247   0.095  -0.373   4.976   0.065   0.205  -0.140   0.020   0.041   0.151  -0.035  -0.004   0.006
  0.164   0.029  -3.162   0.252  -0.058  -0.288   0.065   5.038  -0.393  -0.005  -0.034   0.002  -0.017   0.033  -0.008   0.007
 -0.194  -0.244   0.261  -3.099   0.286   0.092   0.205  -0.393   4.947  -0.448  -0.439   0.005   0.002  -0.073   0.136  -0.001
  0.115   0.096  -0.059   0.289  -3.113  -0.097  -0.140  -0.005  -0.448   5.040  -0.054   0.008   0.060  -0.012   0.012  -0.017
 -0.088  -0.001  -0.076   0.261   0.056   0.153   0.020  -0.034  -0.439  -0.054   2.067  -0.085  -0.045  -0.035   0.049   0.006
 -0.004  -0.018   0.002  -0.008  -0.006   0.012   0.041   0.002   0.005   0.008  -0.085   0.006   0.002  -0.004  -0.000  -0.000
  0.054  -0.128  -0.024   0.001  -0.043  -0.027   0.151  -0.017   0.002   0.060  -0.045   0.002   0.288  -0.038  -0.020  -0.032
 -0.015   0.015  -0.008   0.080  -0.010   0.018  -0.035   0.033  -0.073  -0.012  -0.035  -0.004  -0.038   0.287   0.007   0.004
  0.035   0.004   0.001  -0.133  -0.031  -0.055  -0.004  -0.008   0.136   0.012   0.049  -0.000  -0.020   0.007   0.270   0.003
  0.001   0.002   0.001   0.000   0.011  -0.009   0.006   0.007  -0.001  -0.017   0.006  -0.000  -0.032   0.004   0.003   0.004
  0.002  -0.009  -0.018   0.006   0.001  -0.003   0.018   0.033  -0.019   0.001   0.013   0.000   0.003  -0.032  -0.001  -0.000
  0.001   0.000  -0.004   0.003   0.018  -0.004  -0.002   0.009   0.009  -0.030  -0.016   0.000   0.003  -0.001  -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
 -----------------------------------------------------------------------------------------------
   -.308E+02 -.921E+02 0.219E+02   0.331E+02 0.917E+02 -.246E+02   -.219E+01 0.101E+01 0.202E+01   -.441E-02 -.564E-02 -.338E-02
   0.581E+02 -.668E+02 0.365E+02   -.588E+02 0.668E+02 -.373E+02   0.524E+00 0.116E+01 -.665E+00   0.371E-02 -.511E-02 -.342E-02
   0.227E+02 0.563E+02 -.766E+02   -.232E+02 -.589E+02 0.790E+02   -.100E+01 0.116E+01 -.141E+00   0.283E-02 0.190E-02 -.430E-02
   0.503E+02 0.848E+02 0.259E+02   -.526E+02 -.850E+02 -.217E+02   0.418E+00 0.390E+00 -.425E+01   0.290E-02 0.422E-02 0.529E-02
   0.653E+02 -.111E+03 -.388E+02   -.624E+02 0.117E+03 0.373E+02   -.266E+01 -.381E+01 0.107E+01   0.786E-02 -.875E-02 0.282E-02
   0.185E+02 0.305E+01 -.826E+02   -.214E+02 -.350E+01 0.851E+02   0.268E+01 0.453E+00 -.199E+01   -.437E-02 -.373E-02 -.731E-02
   0.338E+01 0.154E+01 0.623E+02   -.372E+01 -.127E+01 -.613E+02   0.483E+00 -.792E+00 0.154E+01   -.327E-02 -.423E-03 0.801E-02
   -.125E+03 0.173E+03 0.420E+01   0.126E+03 -.175E+03 -.639E+01   -.254E+00 0.187E+01 0.929E+00   -.957E-02 0.121E-01 0.103E-01
   -.320E+00 -.462E+02 -.333E+02   0.118E+01 0.458E+02 0.345E+02   0.797E+00 0.280E-01 -.244E+00   0.217E-02 -.181E-02 -.254E-02
   -.501E+02 0.757E+02 0.497E+01   0.503E+02 -.757E+02 -.473E+01   0.153E+00 -.832E+00 -.340E+00   -.331E-02 0.616E-02 -.287E-02
   0.201E+02 -.268E+02 0.420E+02   -.206E+02 0.261E+02 -.420E+02   -.204E+01 0.329E+00 0.644E+00   0.192E-02 -.591E-03 0.351E-02
   0.377E+02 0.697E+02 0.319E+02   -.368E+02 -.712E+02 -.358E+02   0.763E+00 -.151E+01 0.729E-01   0.344E-02 0.391E-02 -.204E-02
   -.617E+02 -.881E+02 -.156E+02   0.614E+02 0.896E+02 0.154E+02   0.162E+00 0.561E+00 -.116E+01   -.483E-02 -.776E-02 0.190E-02
   -.230E+01 -.289E+02 0.513E+02   0.243E+01 0.289E+02 -.519E+02   0.165E+01 0.951E+00 -.745E+00   -.251E-02 -.328E-03 0.568E-02
   0.388E+02 0.268E+02 -.667E+02   -.399E+02 -.262E+02 0.697E+02   0.563E+00 -.527E+00 0.290E+00   0.217E-02 0.390E-02 -.171E-02
   -.452E+02 -.302E+02 0.357E+02   0.448E+02 0.307E+02 -.355E+02   0.605E-01 -.592E+00 -.112E+00   -.433E-03 -.256E-02 0.935E-03
 -----------------------------------------------------------------------------------------------
   -.998E-01 0.166E+00 0.307E+01   -.142E-13 -.355E-13 0.355E-13   0.107E+00 -.158E+00 -.308E+01   -.569E-02 -.453E-02 0.109E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.72069      4.08186      6.29322         0.118523      0.603430     -0.667361
      3.51058      3.09356      0.20272        -0.126530      1.143803     -1.492798
      2.40897      1.27397      4.75652        -1.429247     -1.464640      2.256257
      3.15087      0.77359      2.32553        -1.854688      0.149435     -0.098738
      3.21951      3.06240      3.36635         0.225225      2.087905     -0.372158
      5.58916      1.64773      5.00639        -0.208189     -0.002891      0.581658
      5.42295      1.84988      1.57767         0.137617     -0.515110      2.538764
      0.37386      0.34009      3.22350         1.122770     -0.316015     -1.247917
      1.73170      4.45788      5.15184         1.655544     -0.422046      1.000494
      0.43599      6.45413      0.09547         0.362527     -0.849240     -0.097636
      1.98613      4.82339      1.89244        -2.470230     -0.427836      0.604890
      3.58877      0.10320      0.22073         1.669524     -2.931501     -3.836350
      6.44290      3.49853      3.48441        -0.141707      1.987969     -1.346528
      4.93003      4.90066      2.03972         1.780309      0.966367     -1.249466
      4.35304      5.60218      4.18434        -0.501601      0.129409      3.289053
      1.30355      2.41244      0.84940        -0.337798     -0.136273      0.137507
 -----------------------------------------------------------------------------------
    total drift:                                0.002049      0.002765     -0.000330


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.45669472 eV

  energy  without entropy=     -175.46162833  energy(sigma->0) =     -175.45833925
 
 d Force =-0.5946905E-02[-0.189E-01, 0.704E-02]  d Energy =-0.5842107E-02-0.105E-03
 d Force =-0.6793220E+00[-0.895E+00,-0.464E+00]  d Ewald  =-0.6791549E+00-0.167E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0011

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.456695  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.742218 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    3.41: real time    3.43


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: 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) : 0.6315519E-02  (-0.1913348E-03)
 number of electron     112.0000023 magnetization 
 augmentation part       25.2638175 magnetization 

 Broyden mixing:
  rms(total) = 0.27974E-02    rms(broyden)= 0.27860E-02
  rms(prec ) = 0.32534E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.50980135
  -Hartree energ DENC   =     -1007.50606747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.90284225
  PAW double counting   =     15358.69075180   -14506.34542696
  entropy T*S    EENTRO =         0.00909943
  eigenvalues    EBANDS =      -258.21722683
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.45038317 eV

  energy without entropy =     -175.45948260  energy(sigma->0) =     -175.45341632


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




----------------------------------------- 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    0.37: 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) :-0.3715773E-03  (-0.5089058E-03)
 number of electron     112.0000023 magnetization 
 augmentation part       25.2637988 magnetization 

 Broyden mixing:
  rms(total) = 0.22526E-02    rms(broyden)= 0.22436E-02
  rms(prec ) = 0.28411E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  0.7593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.50980135
  -Hartree energ DENC   =     -1007.51614927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.90245432
  PAW double counting   =     15358.68851114   -14506.34270510
  entropy T*S    EENTRO =         0.00899763
  eigenvalues    EBANDS =      -258.20828395
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.45075475 eV

  energy without entropy =     -175.45975238  energy(sigma->0) =     -175.45375396


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




----------------------------------------- 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    0.34: 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  :   862
 total energy-change (2. order) : 0.1774768E-05  (-0.1210697E-04)
 number of electron     112.0000023 magnetization 
 augmentation part       25.2637988 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.50980135
  -Hartree energ DENC   =     -1007.51889587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.90234627
  PAW double counting   =     15358.72429663   -14506.37796648
  entropy T*S    EENTRO =         0.00905354
  eigenvalues    EBANDS =      -258.20622363
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.45075297 eV

  energy without entropy =     -175.45980651  energy(sigma->0) =     -175.45377082


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




 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 -36.3935       2 -36.8166       3 -36.4763       4 -36.3783       5 -33.8549
       6 -33.9671       7 -33.6667       8 -33.8368       9 -34.7893      10 -34.7646
      11 -34.9124      12 -34.7291      13 -38.7618      14 -38.8289      15 -38.6635
      16 -38.7249
 
 
 
 E-fermi :   6.6728     XC(G=0): -12.6496     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8854      2.00000
      2     -24.5573      2.00000
      3     -24.4600      2.00000
      4     -24.3678      2.00000
      5     -24.3336      2.00000
      6     -24.2614      2.00000
      7     -24.2109      2.00000
      8     -24.2053      2.00000
      9     -24.1298      2.00000
     10     -24.0588      2.00000
     11     -23.6891      2.00000
     12     -23.6172      2.00000
     13      -1.3797      2.00000
     14       1.0920      2.00000
     15       1.4065      2.00000
     16       1.5645      2.00000
     17       1.6701      2.00000
     18       1.7996      2.00000
     19       2.0152      2.00000
     20       2.0909      2.00000
     21       2.1792      2.00000
     22       2.3059      2.00000
     23       2.3453      2.00000
     24       2.6252      2.00000
     25       2.6334      2.00000
     26       2.7563      2.00000
     27       2.8382      2.00000
     28       3.0557      2.00000
     29       3.1264      2.00000
     30       3.2884      2.00000
     31       3.3729      2.00000
     32       3.5943      2.00000
     33       3.6592      2.00000
     34       3.7078      2.00000
     35       3.7436      2.00000
     36       3.8378      2.00000
     37       3.9098      2.00000
     38       4.1779      2.00000
     39       4.2342      2.00000
     40       4.3078      2.00000
     41       4.3870      2.00000
     42       4.5130      2.00000
     43       4.7108      2.00000
     44       4.7510      2.00000
     45       4.8758      2.00000
     46       4.9959      2.00000
     47       5.2219      2.00000
     48       5.3135      2.00000
     49       5.3247      2.00000
     50       5.4545      2.00000
     51       5.5735      2.00000
     52       5.6944      2.00000
     53       5.7995      2.00000
     54       6.2093      2.00000
     55       6.3067      2.00015
     56       6.5810      1.95877
     57       6.7615      0.05692
     58       6.9153     -0.01548
     59       7.0203     -0.00036
     60       7.2107     -0.00000
     61       7.3586     -0.00000
     62       7.5595     -0.00000
     63       7.7394     -0.00000
     64       7.8078     -0.00000
     65       7.8773     -0.00000
     66       7.9807     -0.00000
     67       8.1601     -0.00000
     68       8.1948     -0.00000
     69       8.4095     -0.00000
     70       8.5747     -0.00000
     71       8.6389     -0.00000
     72       8.7110     -0.00000
     73       8.8150     -0.00000
     74       8.9670     -0.00000
     75       9.1212     -0.00000
     76       9.2924     -0.00000
     77       9.3704     -0.00000
     78       9.3986     -0.00000
     79       9.5795     -0.00000
     80       9.6224     -0.00000
     81       9.6865     -0.00000
     82       9.8280     -0.00000
     83       9.9437     -0.00000
     84      10.1234      0.00000
     85      10.2895      0.00000
     86      10.3700      0.00000
     87      10.4067      0.00000
     88      10.5436      0.00000
     89      10.6306      0.00000
     90      10.7858      0.00000
     91      10.8052      0.00000
     92      11.0091      0.00000
     93      11.0602      0.00000
     94      11.1703      0.00000
     95      11.3034      0.00000
     96      11.4707      0.00000
     97      11.5122      0.00000
     98      11.6345      0.00000
     99      11.7374      0.00000
    100      12.1541      0.00000
    101      12.2996      0.00000
    102      12.5452      0.00000
    103      12.6169      0.00000
    104      12.8482      0.00000
    105      13.2177      0.00000
    106      14.9344      0.00000
    107      15.1797      0.00000
    108      15.6385      0.00000
    109      15.7620      0.00000
    110      16.3467      0.00000
    111      16.7972      0.00000
    112      16.9035      0.00000
    113      17.3441      0.00000
    114      17.5193      0.00000
    115      17.6082      0.00000
    116      17.8904      0.00000
    117      18.1089      0.00000
    118      18.4084      0.00000
    119      18.9639      0.00000
    120      19.1292      0.00000
    121      19.1661      0.00000
    122      19.3294      0.00000
    123      19.5928      0.00000
    124      19.7558      0.00000
    125      20.0668      0.00000
    126      20.2284      0.00000
    127      20.2585      0.00000
    128      20.3488      0.00000
    129      20.4414      0.00000
    130      20.5479      0.00000
    131      20.6987      0.00000
    132      20.8050      0.00000
    133      21.1016      0.00000
    134      21.4464      0.00000
    135      21.7032      0.00000
    136      21.8475      0.00000
    137      21.9533      0.00000
    138      22.0402      0.00000
    139      22.2754      0.00000
    140      22.4226      0.00000
    141      22.7704      0.00000
    142      22.9538      0.00000
    143      23.0545      0.00000
    144      23.1429      0.00000
    145      23.4963      0.00000
    146      23.7251      0.00000
    147      23.8255      0.00000
    148      24.0278      0.00000
    149      24.2125      0.00000
    150      24.5049      0.00000
    151      24.5642      0.00000
    152      24.8299      0.00000
    153      24.8720      0.00000
    154      25.0630      0.00000
    155      25.2061      0.00000
    156      25.5081      0.00000
    157      25.6611      0.00000
    158      25.8189      0.00000
    159      26.3056      0.00000
    160      26.3334      0.00000
    161      26.5292      0.00000
    162      26.8888      0.00000
    163      27.0804      0.00000
    164      27.2275      0.00000
    165      27.4145      0.00000
    166      27.5765      0.00000
    167      27.8495      0.00000
    168      27.9626      0.00000
    169      28.1573      0.00000
    170      28.2327      0.00000
    171      28.4897      0.00000
    172      28.5727      0.00000
    173      28.8787      0.00000
    174      29.0040      0.00000
    175      29.3836      0.00000
    176      29.5317      0.00000
    177      29.6463      0.00000
    178      29.9321      0.00000
    179      30.2442      0.00000
    180      30.4120      0.00000
    181      30.5112      0.00000
    182      30.6688      0.00000
    183      30.9769      0.00000
    184      31.0953      0.00000
    185      31.2808      0.00000
    186      31.5613      0.00000
    187      31.8209      0.00000
    188      31.9175      0.00000
    189      31.9791      0.00000
    190      32.1121      0.00000
    191      32.4667      0.00000
    192      32.5008      0.00000
    193      32.6141      0.00000
    194      32.9958      0.00000
    195      33.0582      0.00000
    196      33.2439      0.00000
    197      33.3419      0.00000
    198      33.3847      0.00000
    199      33.5068      0.00000
    200      33.6986      0.00000
    201      33.8539      0.00000
    202      33.9585      0.00000
    203      34.0287      0.00000
    204      34.2351      0.00000
    205      34.2625      0.00000
    206      34.3443      0.00000
    207      34.4808      0.00000
    208      34.5816      0.00000
    209      34.6878      0.00000
    210      34.7411      0.00000
    211      34.8009      0.00000
    212      35.1364      0.00000
    213      35.2852      0.00000
    214      35.4324      0.00000
    215      35.4607      0.00000
    216      35.7694      0.00000
    217      35.8361      0.00000
    218      36.1217      0.00000
    219      36.2214      0.00000
    220      36.3089      0.00000
    221      36.6485      0.00000
    222      36.7350      0.00000
    223      36.8569      0.00000
    224      37.0939      0.00000
    225      37.1534      0.00000
    226      37.2795      0.00000
    227      37.3733      0.00000
    228      37.5776      0.00000
    229      37.8651      0.00000
    230      38.0236      0.00000
    231      38.1163      0.00000
    232      38.2650      0.00000
    233      38.3702      0.00000
    234      38.5467      0.00000
    235      38.7128      0.00000
    236      38.8339      0.00000
    237      38.9520      0.00000
    238      39.1660      0.00000
    239      39.2219      0.00000
    240      39.3368      0.00000
    241      39.4259      0.00000
    242      39.5380      0.00000
    243      39.6303      0.00000
    244      39.7676      0.00000
    245      39.9844      0.00000
    246      40.0712      0.00000
    247      40.1576      0.00000
    248      40.4505      0.00000
    249      40.4900      0.00000
    250      40.7219      0.00000
    251      40.7330      0.00000
    252      41.0091      0.00000
    253      41.1193      0.00000
    254      41.1850      0.00000
    255      41.3036      0.00000
    256      41.4076      0.00000
    257      41.4924      0.00000
    258      41.5614      0.00000
    259      41.5897      0.00000
    260      41.6324      0.00000
    261      41.6697      0.00000
    262      41.6747      0.00000
    263      41.7479      0.00000
    264      41.7783      0.00000
    265      41.8072      0.00000
    266      41.8580      0.00000
    267      41.8681      0.00000
    268      41.8843      0.00000
    269      41.9031      0.00000
    270      41.9237      0.00000
    271      41.9519      0.00000
    272      41.9650      0.00000
    273      41.9892      0.00000
    274      42.0279      0.00000
    275      42.0423      0.00000
    276      42.0898      0.00000
    277      42.1223      0.00000
    278      42.1431      0.00000
    279      42.1530      0.00000
    280      42.1872      0.00000
    281      42.1997      0.00000
    282      42.2530      0.00000
    283      42.2803      0.00000
    284      42.3103      0.00000
    285      42.3182      0.00000
    286      42.3969      0.00000
    287      42.4828      0.00000
    288      42.5400      0.00000
    289      42.5745      0.00000
    290      42.6851      0.00000
    291      42.8594      0.00000
    292      42.9644      0.00000
    293      43.1190      0.00000
    294      43.1528      0.00000
    295      43.2334      0.00000
    296      43.6155      0.00000
    297      43.8250      0.00000
    298      43.9465      0.00000
    299      43.9581      0.00000
    300      44.2045      0.00000
    301      44.3501      0.00000
    302      44.5565      0.00000
    303      44.6431      0.00000
    304      44.9860      0.00000
    305      45.1478      0.00000
    306      45.2392      0.00000
    307      45.3207      0.00000
    308      45.4549      0.00000
    309      45.6400      0.00000
    310      45.7227      0.00000
    311      46.0305      0.00000
    312      46.1880      0.00000
    313      46.2056      0.00000
    314      46.3207      0.00000
    315      46.4821      0.00000
    316      46.8073      0.00000
    317      46.9395      0.00000
    318      47.0148      0.00000
    319      47.0502      0.00000
    320      47.1170      0.00000
    321      47.2346      0.00000
    322      47.2923      0.00000
    323      47.3590      0.00000
    324      47.4095      0.00000
    325      47.4668      0.00000
    326      47.5299      0.00000
    327      47.6398      0.00000
    328      47.6761      0.00000
    329      47.7232      0.00000
    330      47.7690      0.00000
    331      47.8587      0.00000
    332      47.9599      0.00000
    333      48.0464      0.00000
    334      48.0754      0.00000
    335      48.1572      0.00000
    336      48.1946      0.00000
    337      48.4446      0.00000
    338      48.5162      0.00000
    339      48.5455      0.00000
    340      48.6031      0.00000
    341      48.7652      0.00000
    342      48.9109      0.00000
    343      49.2524      0.00000
    344      49.3895      0.00000
    345      49.4877      0.00000
    346      49.7709      0.00000
    347      49.8783      0.00000
    348      49.9462      0.00000
    349      50.1092      0.00000
    350      50.2958      0.00000
    351      50.5176      0.00000
    352      50.5601      0.00000
    353      50.6944      0.00000
    354      50.9133      0.00000
    355      51.0566      0.00000
    356      51.2041      0.00000
    357      51.3502      0.00000
    358      51.4827      0.00000
    359      51.6173      0.00000
    360      51.9027      0.00000
    361      52.0036      0.00000
    362      52.0912      0.00000
    363      52.2962      0.00000
    364      52.4353      0.00000
    365      52.5448      0.00000
    366      52.6520      0.00000
    367      52.9904      0.00000
    368      53.0283      0.00000
    369      53.2167      0.00000
    370      53.3095      0.00000
    371      53.4545      0.00000
    372      53.6245      0.00000
    373      53.8520      0.00000
    374      54.0081      0.00000
    375      54.0651      0.00000
    376      54.1231      0.00000
    377      54.1852      0.00000
    378      54.2517      0.00000
    379      54.4682      0.00000
    380      54.5971      0.00000
    381      54.7078      0.00000
    382      54.7458      0.00000
    383      54.9962      0.00000
    384      55.2617      0.00000
    385      55.2889      0.00000
    386      55.5143      0.00000
    387      55.6105      0.00000
    388      55.7925      0.00000
    389      55.9658      0.00000
    390      56.0368      0.00000
    391      56.1047      0.00000
    392      56.3038      0.00000
    393      56.4153      0.00000
    394      56.4734      0.00000
    395      56.6508      0.00000
    396      56.9390      0.00000
    397      57.0437      0.00000
    398      57.1974      0.00000
    399      57.3278      0.00000
    400      57.4310      0.00000
    401      57.4792      0.00000
    402      57.6511      0.00000
    403      57.6963      0.00000
    404      57.7631      0.00000
    405      57.9922      0.00000
    406      58.1304      0.00000
    407      58.2806      0.00000
    408      58.3913      0.00000
    409      58.5907      0.00000
    410      58.6863      0.00000
    411      58.8723      0.00000
    412      58.9037      0.00000
    413      59.1812      0.00000
    414      59.3524      0.00000
    415      59.4520      0.00000
    416      59.5638      0.00000
    417      59.6068      0.00000
    418      59.7179      0.00000
    419      59.8234      0.00000
    420      59.8799      0.00000
    421      59.9599      0.00000
    422      60.2118      0.00000
    423      60.2754      0.00000
    424      60.4712      0.00000
    425      60.5742      0.00000
    426      60.8538      0.00000
    427      60.9389      0.00000
    428      61.2163      0.00000
    429      61.3041      0.00000
    430      61.3352      0.00000
    431      61.4509      0.00000
    432      61.4803      0.00000
    433      61.8040      0.00000
    434      61.8805      0.00000
    435      62.0460      0.00000
    436      62.1344      0.00000
    437      62.1857      0.00000
    438      62.2577      0.00000
    439      62.4593      0.00000
    440      62.5236      0.00000
    441      62.8120      0.00000
    442      62.9133      0.00000
    443      62.9537      0.00000
    444      63.1490      0.00000
    445      63.3568      0.00000
    446      63.4644      0.00000
    447      63.5818      0.00000
    448      63.7759      0.00000
    449      63.8955      0.00000
    450      64.0720      0.00000
    451      64.1212      0.00000
    452      64.2405      0.00000
    453      64.3305      0.00000
    454      64.4504      0.00000
    455      64.5165      0.00000
    456      64.6379      0.00000
    457      64.6684      0.00000
    458      64.9045      0.00000
    459      65.0270      0.00000
    460      65.1348      0.00000
    461      65.3880      0.00000
    462      65.4681      0.00000
    463      65.5674      0.00000
    464      65.7076      0.00000
    465      65.7991      0.00000
    466      65.9565      0.00000
    467      66.1282      0.00000
    468      66.2900      0.00000
    469      66.4259      0.00000
    470      66.6234      0.00000
    471      66.7399      0.00000
    472      66.7874      0.00000
    473      67.1998      0.00000
    474      67.2466      0.00000
    475      67.3157      0.00000
    476      67.5070      0.00000
    477      67.7582      0.00000
    478      67.9515      0.00000
    479      68.0314      0.00000
    480      68.3469      0.00000
    481      68.7279      0.00000
    482      68.7689      0.00000
    483      69.1895      0.00000
    484      69.3767      0.00000
    485      69.5837      0.00000
    486      69.7269      0.00000
    487      69.8484      0.00000
    488      70.3533      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   0.009   0.001  -0.029   0.000  -7.415   0.009   0.001
  0.009  -7.188  -0.010  -0.004   0.022   0.009  -7.414  -0.010
  0.001  -0.010  -7.202   0.001  -0.005   0.001  -0.010  -7.428
 -0.029  -0.004   0.001  -7.198  -0.001  -0.029  -0.004   0.001
  0.000   0.022  -0.005  -0.001  -7.199   0.000   0.022  -0.005
 -7.415   0.009   0.001  -0.029   0.000  -7.630   0.009   0.001
  0.009  -7.414  -0.010  -0.004   0.022   0.009  -7.630  -0.010
  0.001  -0.010  -7.428   0.001  -0.005   0.001  -0.010  -7.643
 -0.029  -0.004   0.001  -7.424  -0.001  -0.029  -0.004   0.001
  0.000   0.022  -0.005  -0.001  -7.425   0.000   0.021  -0.005
  0.002   0.017   0.004  -0.001  -0.000   0.002   0.017   0.004
  0.003   0.034   0.009  -0.001  -0.001   0.004   0.034   0.009
 -0.029   0.052   0.004  -0.002  -0.009  -0.029   0.052   0.004
 -0.002   0.012   0.073  -0.042  -0.000  -0.002   0.013   0.073
 -0.003  -0.002   0.017   0.051  -0.043  -0.003  -0.002   0.017
 -0.038   0.068   0.005  -0.002  -0.011  -0.038   0.068   0.005
 -0.002   0.015   0.094  -0.053  -0.000  -0.002   0.015   0.095
 -0.005  -0.002   0.022   0.068  -0.054  -0.005  -0.002   0.022
 total augmentation occupancy for first ion, spin component:           1
  2.014  -0.331  -0.158   0.161  -0.119  -3.017   0.391   0.159  -0.195   0.113  -0.092  -0.004   0.057  -0.016   0.032   0.001
 -0.331   1.967  -0.069   0.259  -0.099   0.387  -2.976   0.038  -0.264   0.129  -0.008  -0.018  -0.136   0.013   0.003   0.002
 -0.158  -0.069   2.193  -0.152   0.045   0.168   0.035  -3.175   0.247  -0.061  -0.070   0.000  -0.023  -0.016  -0.003   0.000
  0.161   0.259  -0.152   2.129  -0.244  -0.179  -0.266   0.240  -3.102   0.318   0.269  -0.008   0.000   0.078  -0.142   0.001
 -0.119  -0.099   0.045  -0.244   2.073   0.116   0.128  -0.059   0.316  -3.107   0.054  -0.005  -0.039  -0.010  -0.027   0.011
 -3.017   0.387   0.168  -0.179   0.116   5.002  -0.388  -0.280   0.104  -0.093   0.163   0.011  -0.030   0.019  -0.051  -0.010
  0.391  -2.976   0.035  -0.266   0.128  -0.388   4.993   0.058   0.229  -0.176   0.031   0.042   0.161  -0.033  -0.004   0.008
  0.159   0.038  -3.175   0.240  -0.059  -0.280   0.058   5.057  -0.379  -0.001  -0.040   0.004  -0.020   0.044  -0.003   0.008
 -0.195  -0.264   0.247  -3.102   0.316   0.104   0.229  -0.379   4.949  -0.483  -0.452   0.005   0.003  -0.072   0.145  -0.002
  0.113   0.129  -0.061   0.318  -3.107  -0.093  -0.176  -0.001  -0.483   5.028  -0.057   0.007   0.056  -0.013   0.008  -0.017
 -0.092  -0.008  -0.070   0.269   0.054   0.163   0.031  -0.040  -0.452  -0.057   2.052  -0.085  -0.043  -0.029   0.048   0.006
 -0.004  -0.018   0.000  -0.008  -0.005   0.011   0.042   0.004   0.005   0.007  -0.085   0.006   0.002  -0.004  -0.000  -0.000
  0.057  -0.136  -0.023   0.000  -0.039  -0.030   0.161  -0.020   0.003   0.056  -0.043   0.002   0.287  -0.037  -0.019  -0.032
 -0.016   0.013  -0.016   0.078  -0.010   0.019  -0.033   0.044  -0.072  -0.013  -0.029  -0.004  -0.037   0.286   0.006   0.004
  0.032   0.003  -0.003  -0.142  -0.027  -0.051  -0.004  -0.003   0.145   0.008   0.048  -0.000  -0.019   0.006   0.270   0.003
  0.001   0.002   0.000   0.001   0.011  -0.010   0.008   0.008  -0.002  -0.017   0.006  -0.000  -0.032   0.004   0.003   0.004
  0.003  -0.010  -0.020   0.008   0.001  -0.004   0.021   0.036  -0.022   0.001   0.013   0.000   0.003  -0.031  -0.001  -0.000
  0.001   0.000  -0.003   0.003   0.018  -0.003  -0.002   0.008   0.010  -0.030  -0.016   0.000   0.003  -0.001  -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
 -----------------------------------------------------------------------------------------------
   -.313E+02 -.908E+02 0.260E+02   0.337E+02 0.903E+02 -.289E+02   -.219E+01 0.105E+01 0.202E+01   0.101E-02 0.312E-02 -.661E-03
   0.565E+02 -.677E+02 0.391E+02   -.570E+02 0.677E+02 -.401E+02   0.514E+00 0.112E+01 -.707E+00   0.496E-02 0.471E-02 -.673E-03
   0.243E+02 0.565E+02 -.767E+02   -.247E+02 -.592E+02 0.791E+02   -.987E+00 0.103E+01 -.214E+00   0.535E-03 -.180E-02 -.971E-03
   0.489E+02 0.865E+02 0.251E+02   -.512E+02 -.869E+02 -.211E+02   0.461E+00 0.357E+00 -.412E+01   0.261E-02 -.212E-02 -.220E-02
   0.641E+02 -.114E+03 -.425E+02   -.611E+02 0.120E+03 0.412E+02   -.256E+01 -.388E+01 0.105E+01   0.527E-02 0.825E-02 -.463E-02
   0.162E+02 0.395E+01 -.816E+02   -.189E+02 -.445E+01 0.841E+02   0.257E+01 0.557E+00 -.187E+01   -.290E-02 0.295E-02 0.415E-02
   0.269E+01 0.160E+01 0.642E+02   -.288E+01 -.120E+01 -.633E+02   0.360E+00 -.878E+00 0.169E+01   0.308E-02 0.280E-02 0.420E-03
   -.123E+03 0.173E+03 -.193E+01   0.124E+03 -.175E+03 -.217E-01   -.233E+00 0.174E+01 0.807E+00   -.810E-02 -.695E-02 -.399E-02
   0.151E+00 -.463E+02 -.327E+02   0.733E+00 0.459E+02 0.340E+02   0.750E+00 0.812E-01 -.182E+00   -.196E-02 0.143E-02 0.189E-02
   -.493E+02 0.751E+02 0.830E+01   0.495E+02 -.751E+02 -.807E+01   0.986E-01 -.865E+00 -.500E+00   -.315E-02 -.371E-02 0.331E-03
   0.205E+02 -.267E+02 0.418E+02   -.209E+02 0.260E+02 -.418E+02   -.212E+01 0.295E+00 0.601E+00   -.778E-03 0.728E-03 -.262E-04
   0.368E+02 0.699E+02 0.328E+02   -.359E+02 -.713E+02 -.368E+02   0.849E+00 -.137E+01 -.206E-01   0.332E-02 -.361E-02 0.139E-02
   -.611E+02 -.887E+02 -.183E+02   0.608E+02 0.900E+02 0.181E+02   0.202E+00 0.561E+00 -.112E+01   -.343E-02 0.230E-02 0.890E-03
   -.209E+01 -.298E+02 0.490E+02   0.213E+01 0.299E+02 -.493E+02   0.155E+01 0.972E+00 -.789E+00   0.137E-02 -.121E-03 -.165E-02
   0.381E+02 0.285E+02 -.671E+02   -.392E+02 -.279E+02 0.700E+02   0.582E+00 -.590E+00 0.319E+00   0.321E-02 -.370E-02 0.111E-02
   -.412E+02 -.306E+02 0.376E+02   0.406E+02 0.310E+02 -.372E+02   -.388E-01 -.555E+00 -.156E+00   -.556E-02 0.253E-02 0.105E-02
 -----------------------------------------------------------------------------------------------
   0.205E+00 0.378E+00 0.320E+01   0.142E-13 -.462E-13 0.497E-13   -.198E+00 -.384E+00 -.320E+01   -.503E-03 0.681E-02 -.357E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.71568      4.08655      6.30985         0.203127      0.554368     -0.934854
      3.50335      3.08757      0.20629         0.061465      1.158991     -1.704057
      2.40939      1.28638      4.75941        -1.435515     -1.649810      2.230146
      3.14600      0.77910      2.32421        -1.792532      0.016763     -0.050798
      3.21724      3.06065      3.35458         0.382323      2.202252     -0.221214
      5.58213      1.64646      5.00928        -0.159211      0.058764      0.648027
      5.42067      1.84890      1.58061         0.167330     -0.475396      2.586918
      0.37864      0.34226      3.21002         1.106137     -0.265396     -1.153859
      1.72935      4.45736      5.15054         1.632743     -0.399263      1.090559
      0.44077      6.45241      0.10347         0.329534     -0.934019     -0.272665
      1.99072      4.82589      1.89690        -2.582924     -0.422436      0.560138
      3.58147      0.09557      0.22008         1.759335     -2.787357     -3.959659
      6.44064      3.49674      3.48285        -0.101702      1.943878     -1.250159
      4.93620      4.89821      2.03224         1.587651      1.084467     -1.034202
      4.35127      5.60972      4.17828        -0.452849      0.042535      3.269380
      1.31379      2.40865      0.85250        -0.698573     -0.126989      0.197604
 -----------------------------------------------------------------------------------
    total drift:                                0.006338      0.001352      0.001306


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.45075297 eV

  energy  without entropy=     -175.45980651  energy(sigma->0) =     -175.45377082
 
 d Force =-0.6096869E-02[-0.190E-01, 0.682E-02]  d Energy =-0.5941741E-02-0.155E-03
 d Force =-0.5541811E+00[-0.772E+00,-0.337E+00]  d Ewald  =-0.5540060E+00-0.175E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0011

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.450753  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.736276 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    0.09
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.018
     LOOP+:  cpu time    3.39: real time    3.40


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: 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    1.34

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.5541058E-02  (-0.1582853E-03)
 number of electron     112.0000019 magnetization 
 augmentation part       25.2636243 magnetization 

 Broyden mixing:
  rms(total) = 0.40241E-02    rms(broyden)= 0.40138E-02
  rms(prec ) = 0.44762E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.08010507
  -Hartree energ DENC   =     -1007.53334470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91712218
  PAW double counting   =     15355.53899893   -14503.25045322
  entropy T*S    EENTRO =         0.01552944
  eigenvalues    EBANDS =      -258.54984736
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.44521369 eV

  energy without entropy =     -175.46074313  energy(sigma->0) =     -175.45039017


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




----------------------------------------- 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    0.36: 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) :-0.3098855E-03  (-0.4567412E-03)
 number of electron     112.0000019 magnetization 
 augmentation part       25.2641320 magnetization 

 Broyden mixing:
  rms(total) = 0.28311E-02    rms(broyden)= 0.28211E-02
  rms(prec ) = 0.37909E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1781
  1.1781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.08010507
  -Hartree energ DENC   =     -1007.52585241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91756314
  PAW double counting   =     15355.31709940   -14503.02813846
  entropy T*S    EENTRO =         0.01555382
  eigenvalues    EBANDS =      -258.55764818
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.44552358 eV

  energy without entropy =     -175.46107740  energy(sigma->0) =     -175.45070818


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




----------------------------------------- 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    0.33: 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  :   858
 total energy-change (2. order) : 0.1073572E-05  (-0.1105629E-04)
 number of electron     112.0000019 magnetization 
 augmentation part       25.2641320 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.08010507
  -Hartree energ DENC   =     -1007.55156436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.91681031
  PAW double counting   =     15355.23678317   -14502.94597662
  entropy T*S    EENTRO =         0.01555251
  eigenvalues    EBANDS =      -258.53453228
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.44552250 eV

  energy without entropy =     -175.46107501  energy(sigma->0) =     -175.45070667


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




 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 -36.3835       2 -36.8139       3 -36.4837       4 -36.3795       5 -33.8498
       6 -33.9992       7 -33.6753       8 -33.8335       9 -34.7899      10 -34.7716
      11 -34.8930      12 -34.7179      13 -38.7637      14 -38.8212      15 -38.6718
      16 -38.7366
 
 
 
 E-fermi :   6.6783     XC(G=0): -12.6493     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8746      2.00000
      2     -24.5697      2.00000
      3     -24.4728      2.00000
      4     -24.3713      2.00000
      5     -24.3456      2.00000
      6     -24.2677      2.00000
      7     -24.2146      2.00000
      8     -24.2059      2.00000
      9     -24.1243      2.00000
     10     -24.0693      2.00000
     11     -23.7276      2.00000
     12     -23.6087      2.00000
     13      -1.3796      2.00000
     14       1.0891      2.00000
     15       1.3999      2.00000
     16       1.5635      2.00000
     17       1.6633      2.00000
     18       1.7916      2.00000
     19       2.0056      2.00000
     20       2.0840      2.00000
     21       2.1758      2.00000
     22       2.2943      2.00000
     23       2.3406      2.00000
     24       2.6153      2.00000
     25       2.6388      2.00000
     26       2.7514      2.00000
     27       2.8344      2.00000
     28       3.0411      2.00000
     29       3.1281      2.00000
     30       3.2919      2.00000
     31       3.3748      2.00000
     32       3.5877      2.00000
     33       3.6500      2.00000
     34       3.7151      2.00000
     35       3.7360      2.00000
     36       3.8456      2.00000
     37       3.9119      2.00000
     38       4.1901      2.00000
     39       4.2292      2.00000
     40       4.3018      2.00000
     41       4.3999      2.00000
     42       4.5204      2.00000
     43       4.6963      2.00000
     44       4.7576      2.00000
     45       4.8651      2.00000
     46       5.0053      2.00000
     47       5.2187      2.00000
     48       5.3029      2.00000
     49       5.3304      2.00000
     50       5.4616      2.00000
     51       5.5697      2.00000
     52       5.7124      2.00000
     53       5.7974      2.00000
     54       6.1998      2.00000
     55       6.2987      2.00008
     56       6.5781      1.99496
     57       6.7751      0.01868
     58       6.9273     -0.01293
     59       7.0075     -0.00078
     60       7.2096     -0.00000
     61       7.3588     -0.00000
     62       7.5778     -0.00000
     63       7.7328     -0.00000
     64       7.8027     -0.00000
     65       7.8769     -0.00000
     66       7.9843     -0.00000
     67       8.1633     -0.00000
     68       8.1831     -0.00000
     69       8.4275     -0.00000
     70       8.5744     -0.00000
     71       8.6324     -0.00000
     72       8.7074     -0.00000
     73       8.8021     -0.00000
     74       8.9661     -0.00000
     75       9.1165     -0.00000
     76       9.2877     -0.00000
     77       9.3703     -0.00000
     78       9.4132     -0.00000
     79       9.5665     -0.00000
     80       9.6120     -0.00000
     81       9.6837     -0.00000
     82       9.8212     -0.00000
     83       9.9532     -0.00000
     84      10.1427      0.00000
     85      10.2958      0.00000
     86      10.3603      0.00000
     87      10.4109      0.00000
     88      10.5316      0.00000
     89      10.6551      0.00000
     90      10.7834      0.00000
     91      10.8024      0.00000
     92      11.0171      0.00000
     93      11.0691      0.00000
     94      11.1741      0.00000
     95      11.3100      0.00000
     96      11.4621      0.00000
     97      11.5012      0.00000
     98      11.6485      0.00000
     99      11.7296      0.00000
    100      12.1481      0.00000
    101      12.2798      0.00000
    102      12.5455      0.00000
    103      12.5993      0.00000
    104      12.8547      0.00000
    105      13.2051      0.00000
    106      14.9374      0.00000
    107      15.1856      0.00000
    108      15.6499      0.00000
    109      15.7673      0.00000
    110      16.3425      0.00000
    111      16.7933      0.00000
    112      16.9057      0.00000
    113      17.3286      0.00000
    114      17.5296      0.00000
    115      17.5957      0.00000
    116      17.8966      0.00000
    117      18.0963      0.00000
    118      18.3999      0.00000
    119      18.9623      0.00000
    120      19.1184      0.00000
    121      19.1798      0.00000
    122      19.3285      0.00000
    123      19.5987      0.00000
    124      19.7519      0.00000
    125      20.0906      0.00000
    126      20.2266      0.00000
    127      20.2521      0.00000
    128      20.3573      0.00000
    129      20.4705      0.00000
    130      20.5802      0.00000
    131      20.7224      0.00000
    132      20.7816      0.00000
    133      21.0960      0.00000
    134      21.4496      0.00000
    135      21.7123      0.00000
    136      21.8404      0.00000
    137      21.9238      0.00000
    138      22.0443      0.00000
    139      22.2823      0.00000
    140      22.4229      0.00000
    141      22.7958      0.00000
    142      22.9660      0.00000
    143      23.0604      0.00000
    144      23.1357      0.00000
    145      23.4569      0.00000
    146      23.7313      0.00000
    147      23.8283      0.00000
    148      24.0154      0.00000
    149      24.2188      0.00000
    150      24.5108      0.00000
    151      24.6044      0.00000
    152      24.8107      0.00000
    153      24.8464      0.00000
    154      25.0768      0.00000
    155      25.2127      0.00000
    156      25.5134      0.00000
    157      25.6651      0.00000
    158      25.7990      0.00000
    159      26.2985      0.00000
    160      26.3128      0.00000
    161      26.5546      0.00000
    162      26.8801      0.00000
    163      27.0717      0.00000
    164      27.2368      0.00000
    165      27.3826      0.00000
    166      27.5892      0.00000
    167      27.8677      0.00000
    168      27.9704      0.00000
    169      28.1627      0.00000
    170      28.2187      0.00000
    171      28.4674      0.00000
    172      28.5912      0.00000
    173      28.8833      0.00000
    174      29.0153      0.00000
    175      29.4060      0.00000
    176      29.5670      0.00000
    177      29.6291      0.00000
    178      29.9115      0.00000
    179      30.2374      0.00000
    180      30.3957      0.00000
    181      30.5074      0.00000
    182      30.6421      0.00000
    183      30.9663      0.00000
    184      31.1025      0.00000
    185      31.2857      0.00000
    186      31.5370      0.00000
    187      31.8495      0.00000
    188      31.9171      0.00000
    189      31.9858      0.00000
    190      32.1249      0.00000
    191      32.4753      0.00000
    192      32.4982      0.00000
    193      32.6028      0.00000
    194      32.9754      0.00000
    195      33.0482      0.00000
    196      33.2539      0.00000
    197      33.3312      0.00000
    198      33.3821      0.00000
    199      33.4864      0.00000
    200      33.7124      0.00000
    201      33.8542      0.00000
    202      33.9779      0.00000
    203      34.0283      0.00000
    204      34.2594      0.00000
    205      34.2685      0.00000
    206      34.3355      0.00000
    207      34.4717      0.00000
    208      34.5988      0.00000
    209      34.6872      0.00000
    210      34.7238      0.00000
    211      34.8100      0.00000
    212      35.1247      0.00000
    213      35.2739      0.00000
    214      35.4316      0.00000
    215      35.4436      0.00000
    216      35.7621      0.00000
    217      35.8634      0.00000
    218      36.0981      0.00000
    219      36.2411      0.00000
    220      36.3269      0.00000
    221      36.6691      0.00000
    222      36.7531      0.00000
    223      36.8895      0.00000
    224      37.0633      0.00000
    225      37.1922      0.00000
    226      37.2795      0.00000
    227      37.3241      0.00000
    228      37.5832      0.00000
    229      37.8578      0.00000
    230      38.0490      0.00000
    231      38.1115      0.00000
    232      38.2739      0.00000
    233      38.3571      0.00000
    234      38.5733      0.00000
    235      38.7110      0.00000
    236      38.8252      0.00000
    237      38.9421      0.00000
    238      39.1912      0.00000
    239      39.2301      0.00000
    240      39.3184      0.00000
    241      39.4035      0.00000
    242      39.5514      0.00000
    243      39.6152      0.00000
    244      39.7718      0.00000
    245      39.9652      0.00000
    246      40.0838      0.00000
    247      40.1424      0.00000
    248      40.4609      0.00000
    249      40.4850      0.00000
    250      40.7174      0.00000
    251      40.7325      0.00000
    252      41.0416      0.00000
    253      41.1467      0.00000
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    255      41.3085      0.00000
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    262      41.6708      0.00000
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    269      41.8993      0.00000
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    275      42.0492      0.00000
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    279      42.1521      0.00000
    280      42.1811      0.00000
    281      42.2093      0.00000
    282      42.2512      0.00000
    283      42.2899      0.00000
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    286      42.4048      0.00000
    287      42.4990      0.00000
    288      42.5322      0.00000
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    300      44.1872      0.00000
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    333      48.0273      0.00000
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    446      63.4672      0.00000
    447      63.5931      0.00000
    448      63.7853      0.00000
    449      63.9118      0.00000
    450      64.0474      0.00000
    451      64.1038      0.00000
    452      64.2553      0.00000
    453      64.3184      0.00000
    454      64.4431      0.00000
    455      64.4977      0.00000
    456      64.6416      0.00000
    457      64.6728      0.00000
    458      64.8965      0.00000
    459      65.0096      0.00000
    460      65.1565      0.00000
    461      65.3905      0.00000
    462      65.4696      0.00000
    463      65.5753      0.00000
    464      65.7399      0.00000
    465      65.7901      0.00000
    466      65.9650      0.00000
    467      66.1305      0.00000
    468      66.2889      0.00000
    469      66.4547      0.00000
    470      66.6424      0.00000
    471      66.7548      0.00000
    472      66.8215      0.00000
    473      67.1997      0.00000
    474      67.2446      0.00000
    475      67.2925      0.00000
    476      67.4749      0.00000
    477      67.7630      0.00000
    478      67.9752      0.00000
    479      68.0642      0.00000
    480      68.3742      0.00000
    481      68.7295      0.00000
    482      68.7506      0.00000
    483      69.2310      0.00000
    484      69.4322      0.00000
    485      69.5866      0.00000
    486      69.6665      0.00000
    487      69.8574      0.00000
    488      70.2893      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
 -7.186   0.008   0.001  -0.028   0.000  -7.412   0.008   0.001
  0.008  -7.187  -0.010  -0.004   0.022   0.008  -7.413  -0.010
  0.001  -0.010  -7.201   0.001  -0.005   0.001  -0.010  -7.427
 -0.028  -0.004   0.001  -7.196  -0.001  -0.028  -0.005   0.001
  0.000   0.022  -0.005  -0.001  -7.196   0.000   0.022  -0.005
 -7.412   0.008   0.001  -0.028   0.000  -7.628   0.008   0.001
  0.008  -7.413  -0.010  -0.005   0.022   0.008  -7.628  -0.010
  0.001  -0.010  -7.427   0.001  -0.005   0.001  -0.010  -7.643
 -0.028  -0.005   0.001  -7.422  -0.001  -0.028  -0.005   0.001
  0.000   0.022  -0.005  -0.001  -7.422   0.000   0.022  -0.005
  0.002   0.017   0.005  -0.001  -0.000   0.002   0.017   0.005
  0.004   0.034   0.011  -0.001  -0.000   0.004   0.034   0.011
 -0.030   0.056   0.003  -0.002  -0.011  -0.030   0.056   0.004
 -0.002   0.015   0.079  -0.044  -0.000  -0.002   0.016   0.080
 -0.001  -0.002   0.017   0.056  -0.044  -0.002  -0.002   0.017
 -0.040   0.074   0.005  -0.003  -0.013  -0.040   0.074   0.005
 -0.003   0.019   0.103  -0.056  -0.000  -0.003   0.019   0.104
 -0.002  -0.003   0.023   0.074  -0.056  -0.003  -0.003   0.023
 total augmentation occupancy for first ion, spin component:           1
  2.010  -0.337  -0.151   0.164  -0.118  -3.011   0.397   0.151  -0.198   0.109  -0.096  -0.003   0.060  -0.017   0.028   0.001
 -0.337   1.984  -0.081   0.274  -0.123   0.395  -2.996   0.049  -0.285   0.163  -0.015  -0.019  -0.143   0.011   0.002   0.001
 -0.151  -0.081   2.204  -0.140   0.045   0.160   0.047  -3.193   0.231  -0.062  -0.062  -0.001  -0.020  -0.023  -0.007  -0.000
  0.164   0.274  -0.140   2.144  -0.267  -0.182  -0.287   0.225  -3.113   0.348   0.275  -0.008  -0.001   0.076  -0.150   0.001
 -0.118  -0.123   0.045  -0.267   2.075   0.114   0.162  -0.060   0.346  -3.106   0.052  -0.005  -0.036  -0.010  -0.024   0.011
 -3.011   0.395   0.160  -0.182   0.114   4.994  -0.402  -0.269   0.118  -0.089   0.172   0.011  -0.033   0.020  -0.047  -0.010
  0.397  -2.996   0.047  -0.287   0.162  -0.402   5.019   0.049   0.253  -0.214   0.043   0.043   0.171  -0.030  -0.003   0.009
  0.151   0.049  -3.193   0.225  -0.060  -0.269   0.049   5.084  -0.363   0.001  -0.048   0.008  -0.024   0.055   0.002   0.009
 -0.198  -0.285   0.231  -3.113   0.346   0.118   0.253  -0.363   4.959  -0.519  -0.464   0.005   0.004  -0.070   0.153  -0.002
  0.109   0.163  -0.062   0.348  -3.106  -0.089  -0.214   0.001  -0.519   5.023  -0.060   0.007   0.050  -0.013   0.004  -0.017
 -0.096  -0.015  -0.062   0.275   0.052   0.172   0.043  -0.048  -0.464  -0.060   2.038  -0.085  -0.041  -0.024   0.047   0.007
 -0.003  -0.019  -0.001  -0.008  -0.005   0.011   0.043   0.008   0.005   0.007  -0.085   0.006   0.002  -0.004  -0.000  -0.000
  0.060  -0.143  -0.020  -0.001  -0.036  -0.033   0.171  -0.024   0.004   0.050  -0.041   0.002   0.287  -0.037  -0.018  -0.032
 -0.017   0.011  -0.023   0.076  -0.010   0.020  -0.030   0.055  -0.070  -0.013  -0.024  -0.004  -0.037   0.283   0.005   0.004
  0.028   0.002  -0.007  -0.150  -0.024  -0.047  -0.003   0.002   0.153   0.004   0.047  -0.000  -0.018   0.005   0.269   0.003
  0.001   0.001  -0.000   0.001   0.011  -0.010   0.009   0.009  -0.002  -0.017   0.007  -0.000  -0.032   0.004   0.003   0.004
  0.003  -0.012  -0.021   0.009   0.001  -0.005   0.023   0.040  -0.024   0.001   0.013   0.000   0.003  -0.031  -0.001  -0.000
  0.001   0.001  -0.002   0.002   0.018  -0.003  -0.003   0.007   0.011  -0.031  -0.016   0.000   0.003  -0.001  -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
 -----------------------------------------------------------------------------------------------
   -.318E+02 -.894E+02 0.300E+02   0.343E+02 0.888E+02 -.333E+02   -.218E+01 0.108E+01 0.203E+01   -.466E-02 -.811E-02 -.522E-02
   0.549E+02 -.683E+02 0.416E+02   -.551E+02 0.684E+02 -.428E+02   0.511E+00 0.107E+01 -.746E+00   -.432E-02 -.130E-01 -.188E-02
   0.257E+02 0.566E+02 -.765E+02   -.261E+02 -.593E+02 0.790E+02   -.960E+00 0.897E+00 -.280E+00   0.132E-02 0.282E-02 -.979E-02
   0.474E+02 0.882E+02 0.244E+02   -.496E+02 -.887E+02 -.204E+02   0.512E+00 0.332E+00 -.398E+01   -.135E-02 0.826E-02 0.121E-01
   0.629E+02 -.116E+03 -.462E+02   -.599E+02 0.122E+03 0.451E+02   -.245E+01 -.392E+01 0.101E+01   0.220E-02 -.217E-01 0.187E-02
   0.139E+02 0.486E+01 -.805E+02   -.164E+02 -.536E+01 0.830E+02   0.245E+01 0.663E+00 -.174E+01   -.320E-02 -.178E-01 -.204E-01
   0.227E+01 0.163E+01 0.662E+02   -.235E+01 -.107E+01 -.654E+02   0.255E+00 -.958E+00 0.184E+01   0.179E-02 -.135E-01 0.192E-01
   -.121E+03 0.172E+03 -.827E+01   0.123E+03 -.174E+03 0.651E+01   -.222E+00 0.160E+01 0.685E+00   -.446E-02 0.179E-01 0.155E-01
   0.693E+00 -.464E+02 -.322E+02   0.206E+00 0.459E+02 0.335E+02   0.693E+00 0.133E+00 -.118E+00   0.635E-02 -.207E-02 -.772E-02
   -.485E+02 0.743E+02 0.116E+02   0.487E+02 -.745E+02 -.114E+02   0.435E-01 -.905E+00 -.657E+00   -.511E-03 0.152E-01 -.275E-02
   0.207E+02 -.265E+02 0.416E+02   -.212E+02 0.259E+02 -.416E+02   -.219E+01 0.276E+00 0.548E+00   0.246E-02 -.178E-04 0.903E-02
   0.359E+02 0.699E+02 0.336E+02   -.350E+02 -.713E+02 -.375E+02   0.928E+00 -.123E+01 -.111E+00   0.514E-03 0.992E-02 -.359E-02
   -.605E+02 -.891E+02 -.210E+02   0.602E+02 0.904E+02 0.209E+02   0.233E+00 0.552E+00 -.107E+01   -.233E-02 -.137E-01 -.125E-02
   -.177E+01 -.307E+02 0.467E+02   0.172E+01 0.309E+02 -.466E+02   0.144E+01 0.991E+00 -.852E+00   -.480E-02 0.358E-02 0.163E-01
   0.373E+02 0.301E+02 -.673E+02   -.383E+02 -.295E+02 0.702E+02   0.601E+00 -.653E+00 0.343E+00   0.112E-02 0.119E-01 -.680E-02
   -.373E+02 -.309E+02 0.395E+02   0.363E+02 0.313E+02 -.390E+02   -.144E+00 -.520E+00 -.202E+00   0.419E-02 -.101E-01 0.504E-02
 -----------------------------------------------------------------------------------------------
   0.489E+00 0.623E+00 0.327E+01   0.639E-13 -.426E-13 0.711E-14   -.478E+00 -.593E+00 -.329E+01   -.568E-02 -.304E-01 0.198E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.71075      4.09148      6.32613         0.300812      0.497623     -1.206938
      3.49615      3.08205      0.20918         0.266702      1.153387     -1.907928
      2.40924      1.29814      4.76321        -1.419859     -1.819123      2.185138
      3.14040      0.78462      2.32287        -1.714758     -0.118425     -0.006630
      3.21513      3.05981      3.34270         0.535239      2.286321     -0.059967
      5.57501      1.64521      5.01245        -0.121683      0.144727      0.704489
      5.41845      1.84772      1.58465         0.179761     -0.413675      2.623363
      0.38388      0.34431      3.19603         1.086436     -0.236370     -1.054269
      1.72734      4.45676      5.14947         1.598028     -0.375789      1.180150
      0.44563      6.45048      0.11143         0.297742     -1.031692     -0.442239
      1.99477      4.82829      1.90149        -2.684934     -0.398383      0.505187
      3.57454      0.08733      0.21857         1.835768     -2.633213     -4.059947
      6.43836      3.49535      3.48104        -0.069377      1.888417     -1.150209
      4.94271      4.89598      2.02453         1.385471      1.216443     -0.806048
      4.34941      5.61728      4.17290        -0.403664     -0.046243      3.234141
      1.32389      2.40483      0.85564        -1.066599     -0.114366      0.259588
 -----------------------------------------------------------------------------------
    total drift:                                0.005085     -0.000363     -0.002118


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.44552250 eV

  energy  without entropy=     -175.46107501  energy(sigma->0) =     -175.45070667
 
 d Force =-0.5411383E-02[-0.183E-01, 0.750E-02]  d Energy =-0.5230472E-02-0.181E-03
 d Force =-0.4298691E+00[-0.649E+00,-0.211E+00]  d Ewald  =-0.4296963E+00-0.173E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0010

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.445523  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.731046 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= 2.014 BETA=-1.019
     LOOP+:  cpu time    3.38: real time    3.39


----------------------------------------- Iteration   22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.32: 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  :  1640
 total energy-change (2. order) : 0.4500257E-02  (-0.1205345E-03)
 number of electron     112.0000013 magnetization 
 augmentation part       25.2635257 magnetization 

 Broyden mixing:
  rms(total) = 0.32033E-02    rms(broyden)= 0.31849E-02
  rms(prec ) = 0.41438E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.77455595
  -Hartree energ DENC   =     -1007.42732640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.93231870
  PAW double counting   =     15353.27601839   -14501.04193672
  entropy T*S    EENTRO =         0.02342472
  eigenvalues    EBANDS =      -258.89545912
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.44102332 eV

  energy without entropy =     -175.46444804  energy(sigma->0) =     -175.44883156


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




----------------------------------------- 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    0.37: 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) :-0.4068063E-03  (-0.5492666E-03)
 number of electron     112.0000013 magnetization 
 augmentation part       25.2639053 magnetization 

 Broyden mixing:
  rms(total) = 0.24494E-02    rms(broyden)= 0.24381E-02
  rms(prec ) = 0.36534E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8162
  0.8162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.77455595
  -Hartree energ DENC   =     -1007.42702726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.93246213
  PAW double counting   =     15353.65533514   -14501.42091667
  entropy T*S    EENTRO =         0.02354000
  eigenvalues    EBANDS =      -258.89647372
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.44143013 eV

  energy without entropy =     -175.46497012  energy(sigma->0) =     -175.44927679


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




----------------------------------------- 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    0.34: 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  :   874
 total energy-change (2. order) : 0.3069264E-05  (-0.1154126E-04)
 number of electron     112.0000013 magnetization 
 augmentation part       25.2639053 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.77455595
  -Hartree energ DENC   =     -1007.43501834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.93227127
  PAW double counting   =     15353.76192741   -14501.52659382
  entropy T*S    EENTRO =         0.02345800
  eigenvalues    EBANDS =      -258.88950355
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.44142706 eV

  energy without entropy =     -175.46488506  energy(sigma->0) =     -175.44924639


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




 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 -36.3713       2 -36.8106       3 -36.4918       4 -36.3807       5 -33.8464
       6 -34.0331       7 -33.6839       8 -33.8303       9 -34.7894      10 -34.7785
      11 -34.8712      12 -34.7065      13 -38.7664      14 -38.8134      15 -38.6807
      16 -38.7472
 
 
 
 E-fermi :   6.6845     XC(G=0): -12.6489     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8652      2.00000
      2     -24.5840      2.00000
      3     -24.4888      2.00000
      4     -24.3751      2.00000
      5     -24.3597      2.00000
      6     -24.2761      2.00000
      7     -24.2186      2.00000
      8     -24.2062      2.00000
      9     -24.1178      2.00000
     10     -24.0786      2.00000
     11     -23.7674      2.00000
     12     -23.5990      2.00000
     13      -1.3796      2.00000
     14       1.0867      2.00000
     15       1.3933      2.00000
     16       1.5612      2.00000
     17       1.6578      2.00000
     18       1.7833      2.00000
     19       1.9950      2.00000
     20       2.0767      2.00000
     21       2.1726      2.00000
     22       2.2815      2.00000
     23       2.3357      2.00000
     24       2.6018      2.00000
     25       2.6484      2.00000
     26       2.7470      2.00000
     27       2.8308      2.00000
     28       3.0266      2.00000
     29       3.1307      2.00000
     30       3.2944      2.00000
     31       3.3769      2.00000
     32       3.5813      2.00000
     33       3.6398      2.00000
     34       3.7209      2.00000
     35       3.7284      2.00000
     36       3.8550      2.00000
     37       3.9142      2.00000
     38       4.2014      2.00000
     39       4.2255      2.00000
     40       4.2945      2.00000
     41       4.4118      2.00000
     42       4.5274      2.00000
     43       4.6838      2.00000
     44       4.7658      2.00000
     45       4.8536      2.00000
     46       5.0146      2.00000
     47       5.2137      2.00000
     48       5.2905      2.00000
     49       5.3367      2.00000
     50       5.4737      2.00000
     51       5.5659      2.00000
     52       5.7308      2.00000
     53       5.7950      2.00000
     54       6.1894      2.00000
     55       6.2898      2.00004
     56       6.5719      2.03330
     57       6.7922     -0.02029
     58       6.9377     -0.01148
     59       6.9962     -0.00158
     60       7.2121     -0.00000
     61       7.3590     -0.00000
     62       7.5953     -0.00000
     63       7.7237     -0.00000
     64       7.7987     -0.00000
     65       7.8776     -0.00000
     66       7.9883     -0.00000
     67       8.1479     -0.00000
     68       8.1918     -0.00000
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    488      70.2382      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   0.008   0.002  -0.028   0.000  -7.409   0.008   0.002
  0.008  -7.185  -0.011  -0.005   0.022   0.008  -7.411  -0.010
  0.002  -0.011  -7.200   0.001  -0.005   0.002  -0.010  -7.426
 -0.028  -0.005   0.001  -7.194  -0.001  -0.027  -0.005   0.001
  0.000   0.022  -0.005  -0.001  -7.193   0.000   0.022  -0.005
 -7.409   0.008   0.002  -0.027   0.000  -7.625   0.008   0.002
  0.008  -7.411  -0.010  -0.005   0.022   0.008  -7.627  -0.010
  0.002  -0.010  -7.426   0.001  -0.005   0.002  -0.010  -7.641
 -0.027  -0.005   0.001  -7.420  -0.001  -0.027  -0.005   0.001
  0.000   0.022  -0.005  -0.001  -7.419   0.000   0.022  -0.005
  0.002   0.017   0.006  -0.001  -0.000   0.003   0.017   0.006
  0.004   0.034   0.012  -0.001  -0.000   0.005   0.034   0.013
 -0.032   0.061   0.003  -0.003  -0.013  -0.032   0.061   0.003
 -0.003   0.019   0.087  -0.047  -0.000  -0.003   0.019   0.087
  0.000  -0.003   0.018   0.060  -0.045   0.000  -0.003   0.018
 -0.042   0.081   0.004  -0.004  -0.016  -0.042   0.081   0.004
 -0.004   0.023   0.112  -0.060  -0.000  -0.004   0.023   0.113
  0.000  -0.004   0.023   0.080  -0.058   0.000  -0.004   0.023
 total augmentation occupancy for first ion, spin component:           1
  2.006  -0.342  -0.142   0.168  -0.117  -3.007   0.403   0.142  -0.203   0.106  -0.100  -0.003   0.063  -0.019   0.024   0.001
 -0.342   2.003  -0.094   0.291  -0.147   0.402  -3.019   0.062  -0.307   0.197  -0.021  -0.019  -0.151   0.010   0.000   0.001
 -0.142  -0.094   2.216  -0.126   0.044   0.150   0.062  -3.212   0.212  -0.063  -0.054  -0.003  -0.017  -0.029  -0.012  -0.001
  0.168   0.291  -0.126   2.160  -0.289  -0.188  -0.309   0.209  -3.127   0.377   0.280  -0.007  -0.002   0.073  -0.158   0.001
 -0.117  -0.147   0.044  -0.289   2.079   0.111   0.197  -0.061   0.376  -3.107   0.049  -0.005  -0.032  -0.010  -0.020   0.011
 -3.007   0.402   0.150  -0.188   0.111   4.988  -0.415  -0.254   0.134  -0.085   0.180   0.010  -0.037   0.021  -0.042  -0.010
  0.403  -3.019   0.062  -0.309   0.197  -0.415   5.049   0.037   0.279  -0.252   0.053   0.044   0.180  -0.029  -0.001   0.011
  0.142   0.062  -3.212   0.209  -0.061  -0.254   0.037   5.114  -0.344   0.004  -0.057   0.011  -0.029   0.064   0.008   0.010
 -0.203  -0.307   0.212  -3.127   0.376   0.134   0.279  -0.344   4.976  -0.554  -0.473   0.005   0.005  -0.067   0.161  -0.003
  0.106   0.197  -0.063   0.377  -3.107  -0.085  -0.252   0.004  -0.554   5.020  -0.063   0.007   0.045  -0.013  -0.000  -0.017
 -0.100  -0.021  -0.054   0.280   0.049   0.180   0.053  -0.057  -0.473  -0.063   2.025  -0.084  -0.039  -0.019   0.045   0.007
 -0.003  -0.019  -0.003  -0.007  -0.005   0.010   0.044   0.011   0.005   0.007  -0.084   0.006   0.002  -0.004  -0.000  -0.000
  0.063  -0.151  -0.017  -0.002  -0.032  -0.037   0.180  -0.029   0.005   0.045  -0.039   0.002   0.287  -0.037  -0.017  -0.032
 -0.019   0.010  -0.029   0.073  -0.010   0.021  -0.029   0.064  -0.067  -0.013  -0.019  -0.004  -0.037   0.281   0.005   0.004
  0.024   0.000  -0.012  -0.158  -0.020  -0.042  -0.001   0.008   0.161  -0.000   0.045  -0.000  -0.017   0.005   0.269   0.003
  0.001   0.001  -0.001   0.001   0.011  -0.010   0.011   0.010  -0.003  -0.017   0.007  -0.000  -0.032   0.004   0.003   0.004
  0.004  -0.013  -0.023   0.011   0.001  -0.005   0.026   0.044  -0.027   0.001   0.014   0.000   0.003  -0.030  -0.001  -0.000
  0.001   0.001  -0.001   0.002   0.018  -0.002  -0.004   0.006   0.012  -0.031  -0.017   0.000   0.003  -0.001  -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
 -----------------------------------------------------------------------------------------------
   -.324E+02 -.878E+02 0.340E+02   0.350E+02 0.871E+02 -.376E+02   -.217E+01 0.112E+01 0.207E+01   0.546E-03 0.684E-03 -.196E-02
   0.531E+02 -.689E+02 0.439E+02   -.531E+02 0.691E+02 -.452E+02   0.519E+00 0.994E+00 -.771E+00   -.653E-02 -.224E-02 -.258E-03
   0.269E+02 0.564E+02 -.761E+02   -.274E+02 -.591E+02 0.785E+02   -.925E+00 0.754E+00 -.342E+00   -.282E-02 -.201E-02 -.458E-02
   0.457E+02 0.897E+02 0.236E+02   -.479E+02 -.903E+02 -.198E+02   0.568E+00 0.310E+00 -.383E+01   -.532E-02 0.168E-03 0.470E-02
   0.617E+02 -.118E+03 -.499E+02   -.587E+02 0.124E+03 0.491E+02   -.233E+01 -.392E+01 0.946E+00   -.470E-02 -.371E-02 -.335E-02
   0.115E+02 0.573E+01 -.794E+02   -.139E+02 -.624E+01 0.818E+02   0.234E+01 0.768E+00 -.161E+01   0.330E-02 -.787E-02 -.122E-01
   0.211E+01 0.159E+01 0.683E+02   -.212E+01 -.887E+00 -.677E+02   0.174E+00 -.103E+01 0.200E+01   0.758E-02 -.760E-02 0.126E-01
   -.119E+03 0.172E+03 -.147E+02   0.121E+03 -.174E+03 0.132E+02   -.224E+00 0.147E+01 0.571E+00   0.712E-02 0.112E-02 -.298E-02
   0.132E+01 -.464E+02 -.316E+02   -.400E+00 0.459E+02 0.329E+02   0.633E+00 0.182E+00 -.543E-01   0.246E-02 0.769E-03 -.268E-02
   -.476E+02 0.735E+02 0.150E+02   0.479E+02 -.737E+02 -.148E+02   -.794E-02 -.947E+00 -.803E+00   0.314E-02 0.241E-02 0.130E-02
   0.209E+02 -.263E+02 0.414E+02   -.214E+02 0.257E+02 -.415E+02   -.226E+01 0.268E+00 0.481E+00   -.826E-03 0.112E-02 0.402E-02
   0.350E+02 0.698E+02 0.341E+02   -.341E+02 -.712E+02 -.381E+02   0.996E+00 -.108E+01 -.195E+00   -.263E-02 0.925E-03 -.319E-03
   -.599E+02 -.894E+02 -.237E+02   0.596E+02 0.907E+02 0.237E+02   0.259E+00 0.535E+00 -.102E+01   0.258E-02 -.887E-03 -.262E-02
   -.139E+01 -.316E+02 0.443E+02   0.122E+01 0.319E+02 -.440E+02   0.134E+01 0.101E+01 -.936E+00   -.880E-03 0.296E-02 0.787E-02
   0.365E+02 0.316E+02 -.674E+02   -.374E+02 -.310E+02 0.702E+02   0.621E+00 -.713E+00 0.364E+00   -.397E-03 0.333E-02 -.442E-02
   -.334E+02 -.312E+02 0.414E+02   0.322E+02 0.316E+02 -.408E+02   -.254E+00 -.483E+00 -.246E+00   0.352E-02 -.271E-02 0.449E-02
 -----------------------------------------------------------------------------------------------
   0.721E+00 0.789E+00 0.338E+01   0.213E-13 -.114E-12 0.426E-13   -.724E+00 -.778E+00 -.337E+01   0.614E-02 -.135E-01 -.420E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.70593      4.09661      6.34193         0.408769      0.417968     -1.484125
      3.48904      3.07699      0.21131         0.492533      1.131232     -2.082937
      2.40852      1.30918      4.76789        -1.383111     -1.965439      2.113185
      3.13411      0.79010      2.32152        -1.622012     -0.253408      0.033502
      3.21324      3.05994      3.33078         0.678573      2.333319      0.124159
      5.56784      1.64402      5.01592        -0.082575      0.244226      0.742881
      5.41631      1.84636      1.58978         0.172073     -0.335796      2.629013
      0.38959      0.34626      3.18160         1.053977     -0.226366     -0.927504
      1.72568      4.45608      5.14866         1.557994     -0.353753      1.254618
      0.45056      6.44834      0.11929         0.266352     -1.120904     -0.601073
      1.99825      4.83062      1.90620        -2.775344     -0.361678      0.435007
      3.56798      0.07853      0.21620         1.896716     -2.466431     -4.136352
      6.43607      3.49436      3.47898        -0.044559      1.819909     -1.045760
      4.94951      4.89400      2.01664         1.173820      1.361133     -0.562643
      4.34746      5.62484      4.16820        -0.352946     -0.129877      3.184628
      1.33378      2.40098      0.85884        -1.436634     -0.096583      0.323926
 -----------------------------------------------------------------------------------
    total drift:                                0.003626     -0.002447      0.000525


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.44142706 eV

  energy  without entropy=     -175.46488506  energy(sigma->0) =     -175.44924639
 
 d Force =-0.4309360E-02[-0.176E-01, 0.901E-02]  d Energy =-0.4095446E-02-0.214E-03
 d Force =-0.3057132E+00[-0.527E+00,-0.849E-01]  d Ewald  =-0.3055491E+00-0.164E-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  =      -175.441427  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.726951 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= 2.010 BETA=-1.015
     LOOP+:  cpu time    3.43: real time    3.45


----------------------------------------- Iteration   23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: 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  :  1624
 total energy-change (2. order) : 0.3783316E-02  (-0.8126954E-04)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2645614 magnetization 

 Broyden mixing:
  rms(total) = 0.52438E-02    rms(broyden)= 0.52312E-02
  rms(prec ) = 0.76002E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.59151185
  -Hartree energ DENC   =     -1007.18022484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.94821158
  PAW double counting   =     15354.68847858   -14502.50919494
  entropy T*S    EENTRO =         0.03051833
  eigenvalues    EBANDS =      -259.25863097
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.43764681 eV

  energy without entropy =     -175.46816514  energy(sigma->0) =     -175.44781959


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




----------------------------------------- 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    0.38: 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) :-0.5674179E-03  (-0.6948877E-03)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2632838 magnetization 

 Broyden mixing:
  rms(total) = 0.39638E-02    rms(broyden)= 0.39584E-02
  rms(prec ) = 0.80962E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  0.7858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.59151185
  -Hartree energ DENC   =     -1007.27036172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.94572036
  PAW double counting   =     15354.11656534   -14501.93166631
  entropy T*S    EENTRO =         0.03065421
  eigenvalues    EBANDS =      -259.17730400
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.43821423 eV

  energy without entropy =     -175.46886843  energy(sigma->0) =     -175.44843230


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




----------------------------------------- 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
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.66

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.1672022E-04  (-0.1540755E-04)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2632838 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.59151185
  -Hartree energ DENC   =     -1007.21648810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.94780934
  PAW double counting   =     15353.79145743   -14501.60782438
  entropy T*S    EENTRO =         0.03062295
  eigenvalues    EBANDS =      -259.22777467
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.43819751 eV

  energy without entropy =     -175.46882045  energy(sigma->0) =     -175.44840516


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




 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 -36.8063       3 -36.4994       4 -36.3817       5 -33.8431
       6 -34.0644       7 -33.6910       8 -33.8272       9 -34.7904      10 -34.7843
      11 -34.8482      12 -34.6956      13 -38.7696      14 -38.8061      15 -38.6904
      16 -38.7575
 
 
 
 E-fermi :   6.6924     XC(G=0): -12.6485     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8552      2.00000
      2     -24.5984      2.00000
      3     -24.5058      2.00000
      4     -24.3788      2.00000
      5     -24.3717      2.00000
      6     -24.2841      2.00000
      7     -24.2214      2.00000
      8     -24.2063      2.00000
      9     -24.1105      2.00000
     10     -24.0844      2.00000
     11     -23.8055      2.00000
     12     -23.5880      2.00000
     13      -1.3798      2.00000
     14       1.0847      2.00000
     15       1.3867      2.00000
     16       1.5575      2.00000
     17       1.6537      2.00000
     18       1.7748      2.00000
     19       1.9836      2.00000
     20       2.0694      2.00000
     21       2.1695      2.00000
     22       2.2677      2.00000
     23       2.3308      2.00000
     24       2.5883      2.00000
     25       2.6587      2.00000
     26       2.7432      2.00000
     27       2.8270      2.00000
     28       3.0132      2.00000
     29       3.1339      2.00000
     30       3.2959      2.00000
     31       3.3785      2.00000
     32       3.5752      2.00000
     33       3.6294      2.00000
     34       3.7193      2.00000
     35       3.7271      2.00000
     36       3.8655      2.00000
     37       3.9164      2.00000
     38       4.2095      2.00000
     39       4.2248      2.00000
     40       4.2868      2.00000
     41       4.4222      2.00000
     42       4.5340      2.00000
     43       4.6744      2.00000
     44       4.7756      2.00000
     45       4.8419      2.00000
     46       5.0234      2.00000
     47       5.2070      2.00000
     48       5.2784      2.00000
     49       5.3428      2.00000
     50       5.4891      2.00000
     51       5.5626      2.00000
     52       5.7498      2.00000
     53       5.7925      2.00000
     54       6.1780      2.00000
     55       6.2801      2.00001
     56       6.5622      2.06305
     57       6.8122     -0.04875
     58       6.9455     -0.01152
     59       6.9889     -0.00280
     60       7.2176     -0.00000
     61       7.3596     -0.00000
     62       7.6109     -0.00000
     63       7.7140     -0.00000
     64       7.7952     -0.00000
     65       7.8793     -0.00000
     66       7.9914     -0.00000
     67       8.1333     -0.00000
     68       8.2027     -0.00000
     69       8.4530     -0.00000
     70       8.5595     -0.00000
     71       8.6209     -0.00000
     72       8.7111     -0.00000
     73       8.7790     -0.00000
     74       8.9618     -0.00000
     75       9.1053     -0.00000
     76       9.2711     -0.00000
     77       9.3713     -0.00000
     78       9.4464     -0.00000
     79       9.5348     -0.00000
     80       9.6024     -0.00000
     81       9.6797     -0.00000
     82       9.8163     -0.00000
     83       9.9721     -0.00000
     84      10.1819      0.00000
     85      10.2787      0.00000
     86      10.3551      0.00000
     87      10.4229      0.00000
     88      10.5176      0.00000
     89      10.7085      0.00000
     90      10.7757      0.00000
     91      10.7955      0.00000
     92      11.0317      0.00000
     93      11.0900      0.00000
     94      11.1753      0.00000
     95      11.3155      0.00000
     96      11.4350      0.00000
     97      11.4946      0.00000
     98      11.6647      0.00000
     99      11.7305      0.00000
    100      12.1332      0.00000
    101      12.2419      0.00000
    102      12.5441      0.00000
    103      12.5639      0.00000
    104      12.8651      0.00000
    105      13.1830      0.00000
    106      14.9358      0.00000
    107      15.1994      0.00000
    108      15.6752      0.00000
    109      15.7824      0.00000
    110      16.3391      0.00000
    111      16.7708      0.00000
    112      16.9212      0.00000
    113      17.2944      0.00000
    114      17.5484      0.00000
    115      17.5748      0.00000
    116      17.9175      0.00000
    117      18.0778      0.00000
    118      18.3830      0.00000
    119      18.9469      0.00000
    120      19.0965      0.00000
    121      19.1837      0.00000
    122      19.3485      0.00000
    123      19.6034      0.00000
    124      19.7525      0.00000
    125      20.1447      0.00000
    126      20.2224      0.00000
    127      20.2400      0.00000
    128      20.3739      0.00000
    129      20.5287      0.00000
    130      20.6163      0.00000
    131      20.7465      0.00000
    132      20.7836      0.00000
    133      21.1057      0.00000
    134      21.4569      0.00000
    135      21.7346      0.00000
    136      21.8209      0.00000
    137      21.8662      0.00000
    138      22.0610      0.00000
    139      22.2747      0.00000
    140      22.4488      0.00000
    141      22.8269      0.00000
    142      23.0139      0.00000
    143      23.0679      0.00000
    144      23.1293      0.00000
    145      23.3826      0.00000
    146      23.7315      0.00000
    147      23.8321      0.00000
    148      23.9869      0.00000
    149      24.2266      0.00000
    150      24.5064      0.00000
    151      24.6681      0.00000
    152      24.7819      0.00000
    153      24.8063      0.00000
    154      25.1094      0.00000
    155      25.2171      0.00000
    156      25.5297      0.00000
    157      25.6790      0.00000
    158      25.7623      0.00000
    159      26.2432      0.00000
    160      26.3183      0.00000
    161      26.5942      0.00000
    162      26.8714      0.00000
    163      27.0446      0.00000
    164      27.2536      0.00000
    165      27.3221      0.00000
    166      27.6109      0.00000
    167      27.9032      0.00000
    168      27.9965      0.00000
    169      28.1748      0.00000
    170      28.2145      0.00000
    171      28.4287      0.00000
    172      28.6328      0.00000
    173      28.8801      0.00000
    174      29.0433      0.00000
    175      29.4415      0.00000
    176      29.5876      0.00000
    177      29.6369      0.00000
    178      29.8681      0.00000
    179      30.2247      0.00000
    180      30.3651      0.00000
    181      30.5055      0.00000
    182      30.5855      0.00000
    183      30.9334      0.00000
    184      31.1057      0.00000
    185      31.3126      0.00000
    186      31.4820      0.00000
    187      31.8529      0.00000
    188      31.9344      0.00000
    189      32.0341      0.00000
    190      32.1479      0.00000
    191      32.4854      0.00000
    192      32.4968      0.00000
    193      32.5787      0.00000
    194      32.9358      0.00000
    195      33.0272      0.00000
    196      33.2697      0.00000
    197      33.3113      0.00000
    198      33.3819      0.00000
    199      33.4519      0.00000
    200      33.7333      0.00000
    201      33.8498      0.00000
    202      34.0121      0.00000
    203      34.0378      0.00000
    204      34.2582      0.00000
    205      34.3181      0.00000
    206      34.3360      0.00000
    207      34.4515      0.00000
    208      34.6343      0.00000
    209      34.6845      0.00000
    210      34.7013      0.00000
    211      34.8407      0.00000
    212      35.0884      0.00000
    213      35.2308      0.00000
    214      35.4169      0.00000
    215      35.4520      0.00000
    216      35.7303      0.00000
    217      35.9143      0.00000
    218      36.0919      0.00000
    219      36.2521      0.00000
    220      36.4055      0.00000
    221      36.6933      0.00000
    222      36.7527      0.00000
    223      36.9606      0.00000
    224      37.0230      0.00000
    225      37.2028      0.00000
    226      37.2989      0.00000
    227      37.3022      0.00000
    228      37.5979      0.00000
    229      37.8389      0.00000
    230      38.0896      0.00000
    231      38.1092      0.00000
    232      38.2845      0.00000
    233      38.3354      0.00000
    234      38.6289      0.00000
    235      38.6881      0.00000
    236      38.8181      0.00000
    237      38.9214      0.00000
    238      39.1857      0.00000
    239      39.2702      0.00000
    240      39.2797      0.00000
    241      39.3897      0.00000
    242      39.5384      0.00000
    243      39.5987      0.00000
    244      39.7806      0.00000
    245      39.9380      0.00000
    246      40.0867      0.00000
    247      40.1373      0.00000
    248      40.4602      0.00000
    249      40.5101      0.00000
    250      40.6938      0.00000
    251      40.7426      0.00000
    252      41.0830      0.00000
    253      41.1590      0.00000
    254      41.2428      0.00000
    255      41.2946      0.00000
    256      41.4554      0.00000
    257      41.5016      0.00000
    258      41.5284      0.00000
    259      41.5992      0.00000
    260      41.6395      0.00000
    261      41.6448      0.00000
    262      41.6648      0.00000
    263      41.7245      0.00000
    264      41.7662      0.00000
    265      41.7928      0.00000
    266      41.8321      0.00000
    267      41.8592      0.00000
    268      41.8785      0.00000
    269      41.9002      0.00000
    270      41.9236      0.00000
    271      41.9338      0.00000
    272      41.9439      0.00000
    273      41.9837      0.00000
    274      42.0339      0.00000
    275      42.0716      0.00000
    276      42.1050      0.00000
    277      42.1284      0.00000
    278      42.1503      0.00000
    279      42.1530      0.00000
    280      42.1725      0.00000
    281      42.2321      0.00000
    282      42.2485      0.00000
    283      42.3058      0.00000
    284      42.3084      0.00000
    285      42.3362      0.00000
    286      42.4224      0.00000
    287      42.4935      0.00000
    288      42.5444      0.00000
    289      42.5799      0.00000
    290      42.6406      0.00000
    291      42.8556      0.00000
    292      42.9833      0.00000
    293      43.1084      0.00000
    294      43.1225      0.00000
    295      43.2702      0.00000
    296      43.6146      0.00000
    297      43.8114      0.00000
    298      43.8845      0.00000
    299      44.0920      0.00000
    300      44.1688      0.00000
    301      44.3288      0.00000
    302      44.5108      0.00000
    303      44.6543      0.00000
    304      44.9181      0.00000
    305      45.1083      0.00000
    306      45.2583      0.00000
    307      45.3506      0.00000
    308      45.5187      0.00000
    309      45.6265      0.00000
    310      45.7871      0.00000
    311      45.9900      0.00000
    312      46.0826      0.00000
    313      46.1831      0.00000
    314      46.3167      0.00000
    315      46.4846      0.00000
    316      46.7279      0.00000
    317      46.9216      0.00000
    318      47.0312      0.00000
    319      47.0681      0.00000
    320      47.1328      0.00000
    321      47.2418      0.00000
    322      47.2734      0.00000
    323      47.3283      0.00000
    324      47.4140      0.00000
    325      47.4537      0.00000
    326      47.5543      0.00000
    327      47.6369      0.00000
    328      47.6621      0.00000
    329      47.6916      0.00000
    330      47.7578      0.00000
    331      47.8660      0.00000
    332      47.9209      0.00000
    333      47.9855      0.00000
    334      48.0913      0.00000
    335      48.1230      0.00000
    336      48.1910      0.00000
    337      48.4559      0.00000
    338      48.4986      0.00000
    339      48.5176      0.00000
    340      48.5894      0.00000
    341      48.7806      0.00000
    342      48.9207      0.00000
    343      49.2305      0.00000
    344      49.3463      0.00000
    345      49.4382      0.00000
    346      49.6959      0.00000
    347      49.8278      0.00000
    348      50.0084      0.00000
    349      50.1530      0.00000
    350      50.3744      0.00000
    351      50.5652      0.00000
    352      50.5949      0.00000
    353      50.6746      0.00000
    354      50.9367      0.00000
    355      51.0416      0.00000
    356      51.1358      0.00000
    357      51.3871      0.00000
    358      51.5381      0.00000
    359      51.5610      0.00000
    360      51.8923      0.00000
    361      52.0871      0.00000
    362      52.1158      0.00000
    363      52.3326      0.00000
    364      52.4547      0.00000
    365      52.5635      0.00000
    366      52.6890      0.00000
    367      52.9852      0.00000
    368      53.1446      0.00000
    369      53.2313      0.00000
    370      53.2949      0.00000
    371      53.4505      0.00000
    372      53.6687      0.00000
    373      53.8161      0.00000
    374      53.9569      0.00000
    375      53.9943      0.00000
    376      54.1078      0.00000
    377      54.1847      0.00000
    378      54.3204      0.00000
    379      54.4657      0.00000
    380      54.6286      0.00000
    381      54.6804      0.00000
    382      54.7261      0.00000
    383      55.0678      0.00000
    384      55.2595      0.00000
    385      55.3164      0.00000
    386      55.5263      0.00000
    387      55.6096      0.00000
    388      55.7711      0.00000
    389      55.9756      0.00000
    390      56.0080      0.00000
    391      56.0662      0.00000
    392      56.2918      0.00000
    393      56.3855      0.00000
    394      56.5594      0.00000
    395      56.6834      0.00000
    396      56.8681      0.00000
    397      57.1140      0.00000
    398      57.2099      0.00000
    399      57.2877      0.00000
    400      57.3934      0.00000
    401      57.4893      0.00000
    402      57.7042      0.00000
    403      57.7608      0.00000
    404      57.8296      0.00000
    405      57.9846      0.00000
    406      58.1162      0.00000
    407      58.3358      0.00000
    408      58.4020      0.00000
    409      58.5550      0.00000
    410      58.7864      0.00000
    411      58.9055      0.00000
    412      58.9488      0.00000
    413      59.1764      0.00000
    414      59.3154      0.00000
    415      59.3782      0.00000
    416      59.5834      0.00000
    417      59.6252      0.00000
    418      59.6966      0.00000
    419      59.8074      0.00000
    420      59.8750      0.00000
    421      59.9504      0.00000
    422      60.2407      0.00000
    423      60.3056      0.00000
    424      60.5025      0.00000
    425      60.5835      0.00000
    426      60.7645      0.00000
    427      60.8540      0.00000
    428      61.1759      0.00000
    429      61.2902      0.00000
    430      61.3495      0.00000
    431      61.4288      0.00000
    432      61.5061      0.00000
    433      61.7680      0.00000
    434      61.9286      0.00000
    435      61.9963      0.00000
    436      62.0864      0.00000
    437      62.1737      0.00000
    438      62.2093      0.00000
    439      62.4137      0.00000
    440      62.5447      0.00000
    441      62.8113      0.00000
    442      62.9175      0.00000
    443      63.0173      0.00000
    444      63.1735      0.00000
    445      63.3871      0.00000
    446      63.4610      0.00000
    447      63.6114      0.00000
    448      63.8147      0.00000
    449      63.9395      0.00000
    450      63.9939      0.00000
    451      64.0788      0.00000
    452      64.2749      0.00000
    453      64.2969      0.00000
    454      64.4240      0.00000
    455      64.4715      0.00000
    456      64.6596      0.00000
    457      64.6857      0.00000
    458      64.8715      0.00000
    459      64.9816      0.00000
    460      65.1938      0.00000
    461      65.3739      0.00000
    462      65.4765      0.00000
    463      65.6041      0.00000
    464      65.7711      0.00000
    465      65.8045      0.00000
    466      65.9859      0.00000
    467      66.1485      0.00000
    468      66.2874      0.00000
    469      66.5128      0.00000
    470      66.6486      0.00000
    471      66.7631      0.00000
    472      66.8930      0.00000
    473      67.1845      0.00000
    474      67.2425      0.00000
    475      67.2638      0.00000
    476      67.4307      0.00000
    477      67.7708      0.00000
    478      68.0231      0.00000
    479      68.1183      0.00000
    480      68.4409      0.00000
    481      68.6864      0.00000
    482      68.7394      0.00000
    483      69.1695      0.00000
    484      69.3661      0.00000
    485      69.5066      0.00000
    486      69.6300      0.00000
    487      70.0462      0.00000
    488      70.2001      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   0.008   0.003  -0.027   0.000  -7.406   0.008   0.003
  0.008  -7.183  -0.011  -0.005   0.023   0.008  -7.409  -0.011
  0.003  -0.011  -7.199   0.001  -0.005   0.003  -0.011  -7.425
 -0.027  -0.005   0.001  -7.192  -0.001  -0.027  -0.005   0.001
  0.000   0.023  -0.005  -0.001  -7.189   0.000   0.022  -0.005
 -7.406   0.008   0.003  -0.027   0.000  -7.622   0.008   0.003
  0.008  -7.409  -0.011  -0.005   0.022   0.008  -7.625  -0.011
  0.003  -0.011  -7.425   0.001  -0.005   0.003  -0.011  -7.640
 -0.027  -0.005   0.001  -7.418  -0.001  -0.027  -0.005   0.001
  0.000   0.022  -0.005  -0.001  -7.416   0.000   0.022  -0.005
  0.003   0.017   0.007  -0.001  -0.000   0.003   0.018   0.007
  0.005   0.034   0.014  -0.001  -0.000   0.005   0.035   0.014
 -0.034   0.067   0.003  -0.003  -0.015  -0.034   0.067   0.003
 -0.003   0.022   0.094  -0.049  -0.001  -0.004   0.023   0.095
  0.003  -0.003   0.018   0.065  -0.047   0.003  -0.004   0.018
 -0.044   0.088   0.003  -0.004  -0.019  -0.044   0.088   0.004
 -0.004   0.028   0.123  -0.063  -0.001  -0.004   0.028   0.124
  0.003  -0.004   0.023   0.087  -0.059   0.003  -0.004   0.023
 total augmentation occupancy for first ion, spin component:           1
  2.002  -0.347  -0.130   0.172  -0.116  -3.002   0.409   0.129  -0.208   0.103  -0.103  -0.003   0.066  -0.021   0.019   0.001
 -0.347   2.023  -0.109   0.309  -0.172   0.409  -3.042   0.078  -0.331   0.232  -0.027  -0.020  -0.159   0.010  -0.002  -0.000
 -0.130  -0.109   2.227  -0.109   0.043   0.137   0.079  -3.231   0.191  -0.064  -0.045  -0.006  -0.013  -0.034  -0.017  -0.002
  0.172   0.309  -0.109   2.176  -0.311  -0.194  -0.333   0.188  -3.142   0.406   0.282  -0.007  -0.003   0.069  -0.166   0.002
 -0.116  -0.172   0.043  -0.311   2.083   0.108   0.232  -0.061   0.406  -3.109   0.046  -0.004  -0.028  -0.009  -0.016   0.011
 -3.002   0.409   0.137  -0.194   0.108   4.984  -0.428  -0.237   0.151  -0.082   0.187   0.010  -0.040   0.023  -0.037  -0.011
  0.409  -3.042   0.079  -0.333   0.232  -0.428   5.080   0.021   0.307  -0.292   0.063   0.045   0.189  -0.028   0.001   0.014
  0.129   0.078  -3.231   0.188  -0.061  -0.237   0.021   5.144  -0.321   0.007  -0.066   0.015  -0.034   0.072   0.014   0.011
 -0.208  -0.331   0.191  -3.142   0.406   0.151   0.307  -0.321   4.995  -0.589  -0.479   0.004   0.007  -0.064   0.168  -0.004
  0.103   0.232  -0.064   0.406  -3.109  -0.082  -0.292   0.007  -0.589   5.019  -0.066   0.007   0.039  -0.013  -0.004  -0.018
 -0.103  -0.027  -0.045   0.282   0.046   0.187   0.063  -0.066  -0.479  -0.066   2.012  -0.084  -0.037  -0.015   0.044   0.007
 -0.003  -0.020  -0.006  -0.007  -0.004   0.010   0.045   0.015   0.004   0.007  -0.084   0.006   0.002  -0.004   0.000  -0.000
  0.066  -0.159  -0.013  -0.003  -0.028  -0.040   0.189  -0.034   0.007   0.039  -0.037   0.002   0.287  -0.037  -0.015  -0.032
 -0.021   0.010  -0.034   0.069  -0.009   0.023  -0.028   0.072  -0.064  -0.013  -0.015  -0.004  -0.037   0.278   0.004   0.004
  0.019  -0.002  -0.017  -0.166  -0.016  -0.037   0.001   0.014   0.168  -0.004   0.044   0.000  -0.015   0.004   0.269   0.003
  0.001  -0.000  -0.002   0.002   0.011  -0.011   0.014   0.011  -0.004  -0.018   0.007  -0.000  -0.032   0.004   0.003   0.004
  0.004  -0.014  -0.026   0.012   0.001  -0.006   0.029   0.048  -0.030   0.001   0.015   0.000   0.003  -0.029  -0.001  -0.000
  0.000   0.001  -0.000   0.002   0.018  -0.002  -0.004   0.005   0.014  -0.031  -0.017   0.000   0.002  -0.001  -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
 -----------------------------------------------------------------------------------------------
   -.329E+02 -.861E+02 0.379E+02   0.356E+02 0.853E+02 -.418E+02   -.216E+01 0.115E+01 0.213E+01   0.228E-02 0.816E-02 0.287E-02
   0.512E+02 -.694E+02 0.460E+02   -.511E+02 0.696E+02 -.475E+02   0.536E+00 0.912E+00 -.776E+00   0.655E-02 0.142E-01 -.121E-02
   0.281E+02 0.560E+02 -.754E+02   -.285E+02 -.587E+02 0.778E+02   -.883E+00 0.610E+00 -.405E+00   -.341E-02 -.490E-02 0.750E-02
   0.439E+02 0.911E+02 0.229E+02   -.460E+02 -.917E+02 -.192E+02   0.631E+00 0.291E+00 -.366E+01   0.355E-04 -.758E-02 -.107E-01
   0.606E+02 -.119E+03 -.535E+02   -.576E+02 0.126E+03 0.530E+02   -.221E+01 -.390E+01 0.869E+00   0.200E-02 0.200E-01 -.760E-02
   0.908E+01 0.656E+01 -.782E+02   -.113E+02 -.710E+01 0.805E+02   0.223E+01 0.871E+00 -.149E+01   0.199E-02 0.207E-01 0.219E-01
   0.224E+01 0.149E+01 0.705E+02   -.222E+01 -.655E+00 -.701E+02   0.121E+00 -.110E+01 0.214E+01   0.505E-02 0.182E-01 -.126E-01
   -.117E+03 0.172E+03 -.212E+02   0.118E+03 -.173E+03 0.200E+02   -.240E+00 0.135E+01 0.459E+00   0.452E-02 -.230E-01 -.210E-01
   0.202E+01 -.464E+02 -.311E+02   -.108E+01 0.458E+02 0.324E+02   0.572E+00 0.230E+00 0.502E-02   -.571E-02 0.248E-02 0.106E-01
   -.466E+02 0.727E+02 0.183E+02   0.469E+02 -.729E+02 -.181E+02   -.542E-01 -.983E+00 -.933E+00   -.129E-02 -.166E-01 0.370E-02
   0.209E+02 -.261E+02 0.413E+02   -.215E+02 0.255E+02 -.413E+02   -.231E+01 0.263E+00 0.395E+00   -.427E-02 0.189E-03 -.696E-02
   0.340E+02 0.695E+02 0.344E+02   -.331E+02 -.709E+02 -.384E+02   0.105E+01 -.932E+00 -.268E+00   0.203E-02 -.111E-01 0.346E-02
   -.594E+02 -.896E+02 -.265E+02   0.591E+02 0.908E+02 0.266E+02   0.278E+00 0.514E+00 -.965E+00   -.104E-02 0.133E-01 -.591E-03
   -.925E+00 -.325E+02 0.420E+02   0.633E+00 0.330E+02 -.413E+02   0.124E+01 0.102E+01 -.105E+01   0.649E-02 -.420E-02 -.157E-01
   0.355E+02 0.330E+02 -.673E+02   -.365E+02 -.324E+02 0.700E+02   0.636E+00 -.770E+00 0.383E+00   0.307E-02 -.119E-01 0.595E-02
   -.295E+02 -.316E+02 0.432E+02   0.281E+02 0.320E+02 -.426E+02   -.363E+00 -.440E+00 -.287E+00   -.621E-02 0.109E-01 -.180E-02
 -----------------------------------------------------------------------------------------------
   0.919E+00 0.897E+00 0.347E+01   -.568E-13 -.320E-13 0.213E-13   -.929E+00 -.930E+00 -.345E+01   0.121E-01 0.290E-01 -.222E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.70128      4.10191      6.35715         0.527377      0.312586     -1.764358
      3.48212      3.07237      0.21260         0.737246      1.096540     -2.210885
      2.40724      1.31944      4.77342        -1.328135     -2.083866      2.010221
      3.12716      0.79548      2.32019        -1.512475     -0.388819      0.068380
      3.21163      3.06104      3.31891         0.807905      2.341650      0.334400
      5.56063      1.64293      5.01970        -0.033849      0.347012      0.751252
      5.41424      1.84486      1.59603         0.144590     -0.247919      2.583809
      0.39575      0.34813      3.16676         1.001941     -0.229461     -0.763362
      1.72434      4.45532      5.14811         1.511821     -0.331860      1.302274
      0.45555      6.44595      0.12704         0.236918     -1.192886     -0.741244
      2.00113      4.83287      1.91099        -2.855309     -0.317535      0.342153
      3.56183      0.06919      0.21294         1.939369     -2.289727     -4.182703
      6.43376      3.49375      3.47669        -0.022659      1.745038     -0.933543
      4.95657      4.89231      2.00863         0.955768      1.517494     -0.309956
      4.34543      5.63237      4.16416        -0.306752     -0.212277      3.123657
      1.34337      2.39711      0.86211        -1.801574     -0.069841      0.389861
 -----------------------------------------------------------------------------------
    total drift:                                0.002181     -0.003870     -0.000045


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.43819751 eV

  energy  without entropy=     -175.46882045  energy(sigma->0) =     -175.44840516
 
 d Force =-0.3577444E-02[-0.176E-01, 0.104E-01]  d Energy =-0.3229549E-02-0.348E-03
 d Force =-0.1831858E+00[-0.405E+00, 0.386E-01]  d Ewald  =-0.1830441E+00-0.142E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0006

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.438198  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.723721 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= 2.005 BETA=-1.010
     LOOP+:  cpu time    3.41: real time    3.43


----------------------------------------- Iteration   24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.30: real time    1.30
       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    1.34: real time    1.34

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.4533751E-02  (-0.2102677E-03)
 number of electron     112.0000017 magnetization 
 augmentation part       25.2654457 magnetization 

 Broyden mixing:
  rms(total) = 0.58056E-02    rms(broyden)= 0.57660E-02
  rms(prec ) = 0.10828E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.52793770
  -Hartree energ DENC   =     -1006.91674123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96346917
  PAW double counting   =     15355.33517917   -14503.19464016
  entropy T*S    EENTRO =         0.03201847
  eigenvalues    EBANDS =      -259.52922032
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.43368048 eV

  energy without entropy =     -175.46569894  energy(sigma->0) =     -175.44435330


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




----------------------------------------- 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    0.38: 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) :-0.7208335E-03  (-0.8590195E-03)
 number of electron     112.0000017 magnetization 
 augmentation part       25.2632585 magnetization 

 Broyden mixing:
  rms(total) = 0.63056E-02    rms(broyden)= 0.62932E-02
  rms(prec ) = 0.11649E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4354
  0.4354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.52793770
  -Hartree energ DENC   =     -1007.01256545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96067134
  PAW double counting   =     15355.10340284   -14502.95536168
  entropy T*S    EENTRO =         0.03113170
  eigenvalues    EBANDS =      -259.44353014
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.43440131 eV

  energy without entropy =     -175.46553301  energy(sigma->0) =     -175.44477854


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




----------------------------------------- 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    0.36: real time    0.36
    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  :   916
 total energy-change (2. order) : 0.5673761E-04  (-0.2040798E-04)
 number of electron     112.0000017 magnetization 
 augmentation part       25.2632585 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.52793770
  -Hartree energ DENC   =     -1006.97680084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.96180769
  PAW double counting   =     15355.04473820   -14502.89592972
  entropy T*S    EENTRO =         0.03133958
  eigenvalues    EBANDS =      -259.47907686
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.43434457 eV

  energy without entropy =     -175.46568415  energy(sigma->0) =     -175.44479110


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




 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 -36.3505       2 -36.8027       3 -36.5039       4 -36.3805       5 -33.8371
       6 -34.0871       7 -33.6940       8 -33.8241       9 -34.7972      10 -34.7865
      11 -34.8266      12 -34.6857      13 -38.7722      14 -38.8011      15 -38.7008
      16 -38.7690
 
 
 
 E-fermi :   6.7246     XC(G=0): -12.6480     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8413      2.00000
      2     -24.6100      2.00000
      3     -24.5192      2.00000
      4     -24.3842      2.00000
      5     -24.3727      2.00000
      6     -24.2882      2.00000
      7     -24.2215      2.00000
      8     -24.2044      2.00000
      9     -24.1028      2.00000
     10     -24.0825      2.00000
     11     -23.8379      2.00000
     12     -23.5759      2.00000
     13      -1.3805      2.00000
     14       1.0829      2.00000
     15       1.3793      2.00000
     16       1.5527      2.00000
     17       1.6508      2.00000
     18       1.7657      2.00000
     19       1.9716      2.00000
     20       2.0620      2.00000
     21       2.1663      2.00000
     22       2.2527      2.00000
     23       2.3262      2.00000
     24       2.5752      2.00000
     25       2.6694      2.00000
     26       2.7402      2.00000
     27       2.8227      2.00000
     28       3.0015      2.00000
     29       3.1372      2.00000
     30       3.2961      2.00000
     31       3.3790      2.00000
     32       3.5701      2.00000
     33       3.6201      2.00000
     34       3.7119      2.00000
     35       3.7309      2.00000
     36       3.8761      2.00000
     37       3.9185      2.00000
     38       4.2119      2.00000
     39       4.2275      2.00000
     40       4.2807      2.00000
     41       4.4307      2.00000
     42       4.5402      2.00000
     43       4.6684      2.00000
     44       4.7862      2.00000
     45       4.8316      2.00000
     46       5.0311      2.00000
     47       5.1990      2.00000
     48       5.2682      2.00000
     49       5.3478      2.00000
     50       5.5059      2.00000
     51       5.5609      2.00000
     52       5.7685      2.00000
     53       5.7918      2.00000
     54       6.1658      2.00000
     55       6.2695      2.00000
     56       6.5471      2.05787
     57       6.8343     -0.02590
     58       6.9510     -0.02332
     59       6.9872     -0.00866
     60       7.2261     -0.00000
     61       7.3607     -0.00000
     62       7.6226     -0.00000
     63       7.7058     -0.00000
     64       7.7925     -0.00000
     65       7.8820     -0.00000
     66       7.9919     -0.00000
     67       8.1243     -0.00000
     68       8.2125     -0.00000
     69       8.4594     -0.00000
     70       8.5494     -0.00000
     71       8.6137     -0.00000
     72       8.7152     -0.00000
     73       8.7725     -0.00000
     74       8.9584     -0.00000
     75       9.1003     -0.00000
     76       9.2620     -0.00000
     77       9.3712     -0.00000
     78       9.4606     -0.00000
     79       9.5212     -0.00000
     80       9.6026     -0.00000
     81       9.6794     -0.00000
     82       9.8175     -0.00000
     83       9.9835     -0.00000
     84      10.2001      0.00000
     85      10.2577      0.00000
     86      10.3586      0.00000
     87      10.4301      0.00000
     88      10.5149      0.00000
     89      10.7339      0.00000
     90      10.7727      0.00000
     91      10.7923      0.00000
     92      11.0395      0.00000
     93      11.1012      0.00000
     94      11.1727      0.00000
     95      11.3140      0.00000
     96      11.4176      0.00000
     97      11.4999      0.00000
     98      11.6643      0.00000
     99      11.7408      0.00000
    100      12.1238      0.00000
    101      12.2254      0.00000
    102      12.5354      0.00000
    103      12.5544      0.00000
    104      12.8695      0.00000
    105      13.1741      0.00000
    106      14.9318      0.00000
    107      15.2072      0.00000
    108      15.6886      0.00000
    109      15.7935      0.00000
    110      16.3399      0.00000
    111      16.7550      0.00000
    112      16.9317      0.00000
    113      17.2764      0.00000
    114      17.5449      0.00000
    115      17.5774      0.00000
    116      17.9310      0.00000
    117      18.0728      0.00000
    118      18.3747      0.00000
    119      18.9327      0.00000
    120      19.0868      0.00000
    121      19.1771      0.00000
    122      19.3650      0.00000
    123      19.6018      0.00000
    124      19.7572      0.00000
    125      20.1710      0.00000
    126      20.2133      0.00000
    127      20.2384      0.00000
    128      20.3806      0.00000
    129      20.5572      0.00000
    130      20.6116      0.00000
    131      20.7436      0.00000
    132      20.8176      0.00000
    133      21.1215      0.00000
    134      21.4624      0.00000
    135      21.7457      0.00000
    136      21.8051      0.00000
    137      21.8444      0.00000
    138      22.0723      0.00000
    139      22.2649      0.00000
    140      22.4693      0.00000
    141      22.8319      0.00000
    142      23.0493      0.00000
    143      23.0668      0.00000
    144      23.1298      0.00000
    145      23.3510      0.00000
    146      23.7255      0.00000
    147      23.8337      0.00000
    148      23.9714      0.00000
    149      24.2276      0.00000
    150      24.4980      0.00000
    151      24.6887      0.00000
    152      24.7561      0.00000
    153      24.8095      0.00000
    154      25.1273      0.00000
    155      25.2118      0.00000
    156      25.5415      0.00000
    157      25.6896      0.00000
    158      25.7461      0.00000
    159      26.2137      0.00000
    160      26.3273      0.00000
    161      26.6085      0.00000
    162      26.8700      0.00000
    163      27.0298      0.00000
    164      27.2468      0.00000
    165      27.3084      0.00000
    166      27.6185      0.00000
    167      27.9249      0.00000
    168      28.0094      0.00000
    169      28.1758      0.00000
    170      28.2270      0.00000
    171      28.4150      0.00000
    172      28.6541      0.00000
    173      28.8758      0.00000
    174      29.0579      0.00000
    175      29.4545      0.00000
    176      29.5666      0.00000
    177      29.6644      0.00000
    178      29.8467      0.00000
    179      30.2182      0.00000
    180      30.3540      0.00000
    181      30.5041      0.00000
    182      30.5570      0.00000
    183      30.9107      0.00000
    184      31.1044      0.00000
    185      31.3309      0.00000
    186      31.4543      0.00000
    187      31.8386      0.00000
    188      31.9444      0.00000
    189      32.0641      0.00000
    190      32.1630      0.00000
    191      32.4807      0.00000
    192      32.5037      0.00000
    193      32.5679      0.00000
    194      32.9158      0.00000
    195      33.0185      0.00000
    196      33.2627      0.00000
    197      33.3154      0.00000
    198      33.3844      0.00000
    199      33.4382      0.00000
    200      33.7411      0.00000
    201      33.8462      0.00000
    202      34.0205      0.00000
    203      34.0518      0.00000
    204      34.2598      0.00000
    205      34.3156      0.00000
    206      34.3646      0.00000
    207      34.4449      0.00000
    208      34.6439      0.00000
    209      34.6833      0.00000
    210      34.7007      0.00000
    211      34.8551      0.00000
    212      35.0651      0.00000
    213      35.2061      0.00000
    214      35.4088      0.00000
    215      35.4670      0.00000
    216      35.7068      0.00000
    217      35.9322      0.00000
    218      36.1159      0.00000
    219      36.2533      0.00000
    220      36.4518      0.00000
    221      36.6960      0.00000
    222      36.7466      0.00000
    223      36.9386      0.00000
    224      37.0642      0.00000
    225      37.1679      0.00000
    226      37.3025      0.00000
    227      37.3464      0.00000
    228      37.6087      0.00000
    229      37.8262      0.00000
    230      38.0917      0.00000
    231      38.1262      0.00000
    232      38.2856      0.00000
    233      38.3283      0.00000
    234      38.6538      0.00000
    235      38.6681      0.00000
    236      38.8196      0.00000
    237      38.9082      0.00000
    238      39.1541      0.00000
    239      39.2726      0.00000
    240      39.2974      0.00000
    241      39.3936      0.00000
    242      39.5150      0.00000
    243      39.5991      0.00000
    244      39.7791      0.00000
    245      39.9316      0.00000
    246      40.0707      0.00000
    247      40.1498      0.00000
    248      40.4598      0.00000
    249      40.5305      0.00000
    250      40.6877      0.00000
    251      40.7421      0.00000
    252      41.0863      0.00000
    253      41.1665      0.00000
    254      41.2607      0.00000
    255      41.2942      0.00000
    256      41.4635      0.00000
    257      41.5022      0.00000
    258      41.5305      0.00000
    259      41.5995      0.00000
    260      41.6281      0.00000
    261      41.6449      0.00000
    262      41.6585      0.00000
    263      41.7185      0.00000
    264      41.7591      0.00000
    265      41.7887      0.00000
    266      41.8272      0.00000
    267      41.8522      0.00000
    268      41.8777      0.00000
    269      41.9030      0.00000
    270      41.9241      0.00000
    271      41.9284      0.00000
    272      41.9359      0.00000
    273      41.9826      0.00000
    274      42.0367      0.00000
    275      42.0792      0.00000
    276      42.1138      0.00000
    277      42.1267      0.00000
    278      42.1509      0.00000
    279      42.1545      0.00000
    280      42.1731      0.00000
    281      42.2435      0.00000
    282      42.2487      0.00000
    283      42.3027      0.00000
    284      42.3113      0.00000
    285      42.3472      0.00000
    286      42.4292      0.00000
    287      42.4756      0.00000
    288      42.5556      0.00000
    289      42.5832      0.00000
    290      42.6252      0.00000
    291      42.8569      0.00000
    292      42.9860      0.00000
    293      43.1039      0.00000
    294      43.1126      0.00000
    295      43.2839      0.00000
    296      43.6173      0.00000
    297      43.8007      0.00000
    298      43.8683      0.00000
    299      44.1268      0.00000
    300      44.1675      0.00000
    301      44.3286      0.00000
    302      44.4959      0.00000
    303      44.6615      0.00000
    304      44.8945      0.00000
    305      45.0981      0.00000
    306      45.2443      0.00000
    307      45.3680      0.00000
    308      45.5389      0.00000
    309      45.6087      0.00000
    310      45.8273      0.00000
    311      45.9607      0.00000
    312      46.0558      0.00000
    313      46.1879      0.00000
    314      46.3238      0.00000
    315      46.4881      0.00000
    316      46.6900      0.00000
    317      46.9028      0.00000
    318      47.0364      0.00000
    319      47.0817      0.00000
    320      47.1335      0.00000
    321      47.2316      0.00000
    322      47.2663      0.00000
    323      47.3297      0.00000
    324      47.4184      0.00000
    325      47.4517      0.00000
    326      47.5602      0.00000
    327      47.6358      0.00000
    328      47.6636      0.00000
    329      47.6883      0.00000
    330      47.7587      0.00000
    331      47.8634      0.00000
    332      47.9165      0.00000
    333      47.9661      0.00000
    334      48.0941      0.00000
    335      48.1150      0.00000
    336      48.1912      0.00000
    337      48.4623      0.00000
    338      48.4757      0.00000
    339      48.5164      0.00000
    340      48.5906      0.00000
    341      48.7933      0.00000
    342      48.9176      0.00000
    343      49.2207      0.00000
    344      49.3232      0.00000
    345      49.4364      0.00000
    346      49.6680      0.00000
    347      49.8112      0.00000
    348      50.0364      0.00000
    349      50.1639      0.00000
    350      50.3900      0.00000
    351      50.5723      0.00000
    352      50.6210      0.00000
    353      50.6755      0.00000
    354      50.9344      0.00000
    355      51.0370      0.00000
    356      51.1224      0.00000
    357      51.3994      0.00000
    358      51.5460      0.00000
    359      51.5644      0.00000
    360      51.8889      0.00000
    361      52.0927      0.00000
    362      52.1511      0.00000
    363      52.3405      0.00000
    364      52.4663      0.00000
    365      52.5741      0.00000
    366      52.7117      0.00000
    367      52.9741      0.00000
    368      53.1559      0.00000
    369      53.2481      0.00000
    370      53.3130      0.00000
    371      53.4477      0.00000
    372      53.6641      0.00000
    373      53.8203      0.00000
    374      53.9361      0.00000
    375      53.9775      0.00000
    376      54.0953      0.00000
    377      54.1877      0.00000
    378      54.3343      0.00000
    379      54.4718      0.00000
    380      54.6070      0.00000
    381      54.7023      0.00000
    382      54.7341      0.00000
    383      55.0847      0.00000
    384      55.2651      0.00000
    385      55.3310      0.00000
    386      55.5199      0.00000
    387      55.6010      0.00000
    388      55.7574      0.00000
    389      55.9480      0.00000
    390      55.9944      0.00000
    391      56.0718      0.00000
    392      56.2914      0.00000
    393      56.3797      0.00000
    394      56.5840      0.00000
    395      56.6772      0.00000
    396      56.8484      0.00000
    397      57.1374      0.00000
    398      57.2185      0.00000
    399      57.2627      0.00000
    400      57.3981      0.00000
    401      57.4951      0.00000
    402      57.7228      0.00000
    403      57.7910      0.00000
    404      57.8552      0.00000
    405      57.9793      0.00000
    406      58.1183      0.00000
    407      58.3315      0.00000
    408      58.4170      0.00000
    409      58.5485      0.00000
    410      58.8219      0.00000
    411      58.9039      0.00000
    412      58.9636      0.00000
    413      59.1752      0.00000
    414      59.2935      0.00000
    415      59.3682      0.00000
    416      59.5839      0.00000
    417      59.6267      0.00000
    418      59.6482      0.00000
    419      59.8198      0.00000
    420      59.8746      0.00000
    421      59.9798      0.00000
    422      60.2474      0.00000
    423      60.3153      0.00000
    424      60.5116      0.00000
    425      60.5841      0.00000
    426      60.7381      0.00000
    427      60.8374      0.00000
    428      61.1644      0.00000
    429      61.2781      0.00000
    430      61.3362      0.00000
    431      61.4396      0.00000
    432      61.5230      0.00000
    433      61.7539      0.00000
    434      61.8877      0.00000
    435      61.9687      0.00000
    436      62.0924      0.00000
    437      62.1752      0.00000
    438      62.2424      0.00000
    439      62.3877      0.00000
    440      62.5730      0.00000
    441      62.8088      0.00000
    442      62.9266      0.00000
    443      63.0323      0.00000
    444      63.1838      0.00000
    445      63.3921      0.00000
    446      63.4558      0.00000
    447      63.6190      0.00000
    448      63.8327      0.00000
    449      63.9518      0.00000
    450      63.9708      0.00000
    451      64.0692      0.00000
    452      64.2683      0.00000
    453      64.2955      0.00000
    454      64.4103      0.00000
    455      64.4718      0.00000
    456      64.6691      0.00000
    457      64.6929      0.00000
    458      64.8569      0.00000
    459      64.9743      0.00000
    460      65.2077      0.00000
    461      65.3592      0.00000
    462      65.4789      0.00000
    463      65.6232      0.00000
    464      65.7640      0.00000
    465      65.8315      0.00000
    466      65.9973      0.00000
    467      66.1625      0.00000
    468      66.2903      0.00000
    469      66.5362      0.00000
    470      66.6410      0.00000
    471      66.7641      0.00000
    472      66.9172      0.00000
    473      67.1815      0.00000
    474      67.2176      0.00000
    475      67.2694      0.00000
    476      67.4271      0.00000
    477      67.7714      0.00000
    478      68.0437      0.00000
    479      68.1372      0.00000
    480      68.4793      0.00000
    481      68.6945      0.00000
    482      68.7476      0.00000
    483      69.1109      0.00000
    484      69.3952      0.00000
    485      69.5229      0.00000
    486      69.6010      0.00000
    487      70.1024      0.00000
    488      70.2184      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   0.008   0.004  -0.027   0.000  -7.404   0.008   0.004
  0.008  -7.182  -0.011  -0.005   0.023   0.008  -7.408  -0.011
  0.004  -0.011  -7.199   0.002  -0.005   0.004  -0.011  -7.425
 -0.027  -0.005   0.002  -7.190  -0.001  -0.027  -0.005   0.002
  0.000   0.023  -0.005  -0.001  -7.187   0.000   0.023  -0.005
 -7.404   0.008   0.004  -0.027   0.000  -7.620   0.008   0.004
  0.008  -7.408  -0.011  -0.005   0.023   0.008  -7.624  -0.011
  0.004  -0.011  -7.425   0.002  -0.005   0.004  -0.011  -7.640
 -0.027  -0.005   0.002  -7.417  -0.001  -0.026  -0.005   0.002
  0.000   0.023  -0.005  -0.001  -7.413   0.000   0.023  -0.005
  0.003   0.018   0.008  -0.001   0.000   0.003   0.018   0.008
  0.005   0.035   0.016  -0.001  -0.000   0.006   0.035   0.016
 -0.035   0.072   0.002  -0.004  -0.018  -0.035   0.072   0.002
 -0.004   0.027   0.102  -0.052  -0.001  -0.004   0.027   0.103
  0.005  -0.004   0.018   0.071  -0.048   0.005  -0.004   0.018
 -0.046   0.095   0.002  -0.005  -0.022  -0.046   0.096   0.003
 -0.005   0.033   0.133  -0.067  -0.001  -0.005   0.034   0.134
  0.007  -0.005   0.023   0.094  -0.061   0.007  -0.005   0.023
 total augmentation occupancy for first ion, spin component:           1
  2.008  -0.350  -0.116   0.175  -0.113  -3.013   0.413   0.114  -0.214   0.099  -0.108  -0.003   0.069  -0.024   0.015   0.001
 -0.350   2.054  -0.127   0.330  -0.198   0.414  -3.081   0.098  -0.357   0.268  -0.032  -0.021  -0.166   0.010  -0.004  -0.001
 -0.116  -0.127   2.247  -0.089   0.041   0.122   0.100  -3.263   0.167  -0.063  -0.034  -0.008  -0.007  -0.038  -0.024  -0.002
  0.175   0.330  -0.089   2.202  -0.331  -0.201  -0.359   0.166  -3.173   0.434   0.285  -0.006  -0.006   0.064  -0.173   0.002
 -0.113  -0.198   0.041  -0.331   2.099   0.104   0.267  -0.061   0.436  -3.127   0.044  -0.004  -0.024  -0.009  -0.013   0.012
 -3.013   0.414   0.122  -0.201   0.104   4.998  -0.440  -0.217   0.170  -0.078   0.195   0.009  -0.043   0.025  -0.031  -0.012
  0.413  -3.081   0.100  -0.359   0.267  -0.440   5.128   0.001   0.337  -0.332   0.072   0.047   0.197  -0.028   0.003   0.016
  0.114   0.098  -3.263   0.166  -0.061  -0.217   0.001   5.189  -0.294   0.009  -0.079   0.020  -0.041   0.079   0.022   0.012
 -0.214  -0.357   0.167  -3.173   0.436   0.170   0.337  -0.294   5.034  -0.625  -0.484   0.002   0.009  -0.059   0.174  -0.005
  0.099   0.268  -0.063   0.434  -3.127  -0.078  -0.332   0.009  -0.625   5.035  -0.068   0.007   0.032  -0.014  -0.009  -0.018
 -0.108  -0.032  -0.034   0.285   0.044   0.195   0.072  -0.079  -0.484  -0.068   2.001  -0.083  -0.035  -0.012   0.042   0.008
 -0.003  -0.021  -0.008  -0.006  -0.004   0.009   0.047   0.020   0.002   0.007  -0.083   0.006   0.002  -0.004   0.000   0.000
  0.069  -0.166  -0.007  -0.006  -0.024  -0.043   0.197  -0.041   0.009   0.032  -0.035   0.002   0.287  -0.037  -0.014  -0.032
 -0.024   0.010  -0.038   0.064  -0.009   0.025  -0.028   0.079  -0.059  -0.014  -0.012  -0.004  -0.037   0.275   0.004   0.004
  0.015  -0.004  -0.024  -0.173  -0.013  -0.031   0.003   0.022   0.174  -0.009   0.042   0.000  -0.014   0.004   0.269   0.003
  0.001  -0.001  -0.002   0.002   0.012  -0.012   0.016   0.012  -0.005  -0.018   0.008   0.000  -0.032   0.004   0.003   0.004
  0.005  -0.016  -0.028   0.014   0.000  -0.007   0.033   0.053  -0.034   0.000   0.015   0.001   0.003  -0.029  -0.001   0.000
  0.000   0.002   0.001   0.001   0.018  -0.001  -0.005   0.003   0.017  -0.031  -0.017   0.000   0.002  -0.001  -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
 -----------------------------------------------------------------------------------------------
   -.335E+02 -.843E+02 0.417E+02   0.363E+02 0.833E+02 -.460E+02   -.213E+01 0.117E+01 0.221E+01   0.483E-02 0.158E-02 0.165E-02
   0.494E+02 -.697E+02 0.480E+02   -.490E+02 0.700E+02 -.495E+02   0.549E+00 0.817E+00 -.740E+00   -.161E-01 -.103E-01 -.124E-02
   0.291E+02 0.555E+02 -.744E+02   -.295E+02 -.581E+02 0.768E+02   -.844E+00 0.473E+00 -.479E+00   0.308E-03 -.501E-03 -.430E-02
   0.419E+02 0.922E+02 0.222E+02   -.440E+02 -.930E+02 -.186E+02   0.706E+00 0.280E+00 -.349E+01   -.199E-02 0.671E-02 0.704E-02
   0.596E+02 -.120E+03 -.570E+02   -.565E+02 0.127E+03 0.569E+02   -.210E+01 -.385E+01 0.767E+00   -.300E-02 -.253E-01 -.102E-01
   0.667E+01 0.742E+01 -.770E+02   -.875E+01 -.795E+01 0.791E+02   0.213E+01 0.963E+00 -.140E+01   0.651E-04 -.691E-02 -.904E-02
   0.262E+01 0.141E+01 0.726E+02   -.264E+01 -.380E+00 -.725E+02   0.105E+00 -.117E+01 0.227E+01   0.243E-02 -.172E-01 0.199E-01
   -.115E+03 0.171E+03 -.277E+02   0.116E+03 -.172E+03 0.268E+02   -.275E+00 0.124E+01 0.361E+00   0.108E-01 0.134E-01 -.101E-01
   0.276E+01 -.463E+02 -.305E+02   -.182E+01 0.457E+02 0.318E+02   0.513E+00 0.277E+00 0.536E-01   0.602E-02 0.361E-02 -.818E-03
   -.457E+02 0.718E+02 0.216E+02   0.460E+02 -.720E+02 -.215E+02   -.887E-01 -.987E+00 -.103E+01   0.811E-02 0.726E-02 0.200E-02
   0.209E+02 -.258E+02 0.411E+02   -.214E+02 0.253E+02 -.412E+02   -.237E+01 0.239E+00 0.282E+00   0.407E-02 0.149E-02 0.508E-02
   0.330E+02 0.691E+02 0.346E+02   -.321E+02 -.704E+02 -.384E+02   0.110E+01 -.785E+00 -.328E+00   -.591E-02 0.476E-02 -.975E-04
   -.589E+02 -.897E+02 -.293E+02   0.586E+02 0.909E+02 0.294E+02   0.298E+00 0.490E+00 -.903E+00   0.281E-02 -.744E-02 -.525E-02
   -.365E+00 -.333E+02 0.397E+02   -.348E-01 0.340E+02 -.386E+02   0.115E+01 0.101E+01 -.117E+01   -.815E-02 0.488E-02 0.129E-01
   0.345E+02 0.342E+02 -.671E+02   -.354E+02 -.337E+02 0.697E+02   0.635E+00 -.825E+00 0.397E+00   -.857E-02 0.877E-02 -.764E-02
   -.258E+02 -.320E+02 0.451E+02   0.242E+02 0.323E+02 -.443E+02   -.470E+00 -.384E+00 -.308E+00   0.533E-02 -.137E-01 0.485E-02
 -----------------------------------------------------------------------------------------------
   0.108E+01 0.106E+01 0.350E+01   -.107E-13 -.199E-12 -.142E-13   -.109E+01 -.103E+01 -.350E+01   0.102E-02 -.289E-01 0.479E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.69683      4.10735      6.37167         0.653984      0.186487     -2.050915
      3.47549      3.06820      0.21300         1.004211      1.047873     -2.254785
      2.40543      1.32886      4.77977        -1.263468     -2.165975      1.866927
      3.11959      0.80071      2.31888        -1.375779     -0.521827      0.087695
      3.21036      3.06313      3.30717         0.909855      2.320801      0.588477
      5.55340      1.64199      5.02380         0.044004      0.424326      0.710690
      5.41223      1.84326      1.60336         0.091201     -0.155647      2.455526
      0.40232      0.34989      3.15159         0.920425     -0.241953     -0.533159
      1.72333      4.45450      5.14783         1.459013     -0.314489      1.298474
      0.46059      6.44330      0.13463         0.204022     -1.215209     -0.848174
      2.00342      4.83505      1.91587        -2.926494     -0.287110      0.211130
      3.55609      0.05936      0.20879         1.959906     -2.106855     -4.189815
      6.43144      3.49350      3.47421         0.005214      1.671389     -0.809144
      4.96383      4.89094      2.00055         0.740695      1.676536     -0.054353
      4.34334      5.63986      4.16078        -0.272249     -0.304911      3.055034
      1.35260      2.39322      0.86547        -2.155904     -0.018353      0.470422
 -----------------------------------------------------------------------------------
    total drift:                               -0.001363     -0.004918      0.004031


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.43434457 eV

  energy  without entropy=     -175.46568415  energy(sigma->0) =     -175.44479110
 
 d Force =-0.4469712E-02[-0.200E-01, 0.110E-01]  d Energy =-0.3852935E-02-0.617E-03
 d Force =-0.6367735E-01[-0.286E+00, 0.158E+00]  d Ewald  =-0.6357415E-01-0.103E-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  =      -175.434345  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.719868 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= 1.995 BETA=-1.001
     LOOP+:  cpu time    3.43: real time    3.45


----------------------------------------- Iteration   25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: 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    1.33

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.8579590E-02  (-0.7777808E-04)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2657720 magnetization 

 Broyden mixing:
  rms(total) = 0.80503E-02    rms(broyden)= 0.79992E-02
  rms(prec ) = 0.14506E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.58032501
  -Hartree energ DENC   =     -1006.67381154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.97592725
  PAW double counting   =     15357.74731047   -14505.61451126
  entropy T*S    EENTRO =         0.02369734
  eigenvalues    EBANDS =      -259.68338494
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.42582172 eV

  energy without entropy =     -175.44951906  energy(sigma->0) =     -175.43372083


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




----------------------------------------- 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) :-0.6040819E-03  (-0.7217922E-03)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2661107 magnetization 

 Broyden mixing:
  rms(total) = 0.84971E-02    rms(broyden)= 0.84900E-02
  rms(prec ) = 0.16887E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4694
  0.4694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.58032501
  -Hartree energ DENC   =     -1006.74243006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.97335455
  PAW double counting   =     15357.78134738   -14505.64054276
  entropy T*S    EENTRO =         0.02349627
  eigenvalues    EBANDS =      -259.62574755
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.42642580 eV

  energy without entropy =     -175.44992208  energy(sigma->0) =     -175.43425789


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




----------------------------------------- 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
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.67

 eigenvalue-minimisations  :   935
 total energy-change (2. order) : 0.9853172E-04  (-0.1723107E-04)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2661107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.58032501
  -Hartree energ DENC   =     -1006.72008449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.97427888
  PAW double counting   =     15357.66546304   -14505.52455774
  entropy T*S    EENTRO =         0.02363006
  eigenvalues    EBANDS =      -259.64730471
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.42632727 eV

  energy without entropy =     -175.44995733  energy(sigma->0) =     -175.43420396


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




 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 -36.3310       2 -36.8073       3 -36.5083       4 -36.3765       5 -33.8305
       6 -34.1030       7 -33.6916       8 -33.8220       9 -34.8132      10 -34.7832
      11 -34.8088      12 -34.6763      13 -38.7742      14 -38.7964      15 -38.7103
      16 -38.7795
 
 
 
 E-fermi :   6.7677     XC(G=0): -12.6473     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8263      2.00000
      2     -24.6199      2.00000
      3     -24.5273      2.00000
      4     -24.3891      2.00000
      5     -24.3688      2.00000
      6     -24.2893      2.00000
      7     -24.2184      2.00000
      8     -24.2020      2.00000
      9     -24.0952      2.00000
     10     -24.0733      2.00000
     11     -23.8660      2.00000
     12     -23.5641      2.00000
     13      -1.3814      2.00000
     14       1.0814      2.00000
     15       1.3708      2.00000
     16       1.5477      2.00000
     17       1.6486      2.00000
     18       1.7556      2.00000
     19       1.9590      2.00000
     20       2.0548      2.00000
     21       2.1626      2.00000
     22       2.2358      2.00000
     23       2.3217      2.00000
     24       2.5629      2.00000
     25       2.6802      2.00000
     26       2.7394      2.00000
     27       2.8186      2.00000
     28       2.9910      2.00000
     29       3.1406      2.00000
     30       3.2947      2.00000
     31       3.3790      2.00000
     32       3.5664      2.00000
     33       3.6122      2.00000
     34       3.7053      2.00000
     35       3.7339      2.00000
     36       3.8865      2.00000
     37       3.9202      2.00000
     38       4.2123      2.00000
     39       4.2280      2.00000
     40       4.2782      2.00000
     41       4.4379      2.00000
     42       4.5471      2.00000
     43       4.6660      2.00000
     44       4.7972      2.00000
     45       4.8247      2.00000
     46       5.0380      2.00000
     47       5.1909      2.00000
     48       5.2611      2.00000
     49       5.3528      2.00000
     50       5.5227      2.00000
     51       5.5611      2.00000
     52       5.7795      2.00000
     53       5.8011      2.00000
     54       6.1532      2.00000
     55       6.2585      2.00000
     56       6.5251      2.01541
     57       6.8560      0.05931
     58       6.9576     -0.04857
     59       6.9893     -0.02614
     60       7.2371     -0.00000
     61       7.3624     -0.00000
     62       7.6293     -0.00000
     63       7.7022     -0.00000
     64       7.7907     -0.00000
     65       7.8863     -0.00000
     66       7.9890     -0.00000
     67       8.1211     -0.00000
     68       8.2198     -0.00000
     69       8.4607     -0.00000
     70       8.5399     -0.00000
     71       8.6048     -0.00000
     72       8.7159     -0.00000
     73       8.7726     -0.00000
     74       8.9532     -0.00000
     75       9.0956     -0.00000
     76       9.2529     -0.00000
     77       9.3712     -0.00000
     78       9.4721     -0.00000
     79       9.5106     -0.00000
     80       9.6057     -0.00000
     81       9.6815     -0.00000
     82       9.8228     -0.00000
     83       9.9959     -0.00000
     84      10.2156      0.00000
     85      10.2356      0.00000
     86      10.3637      0.00000
     87      10.4377      0.00000
     88      10.5127      0.00000
     89      10.7510      0.00000
     90      10.7750      0.00000
     91      10.7915      0.00000
     92      11.0481      0.00000
     93      11.1104      0.00000
     94      11.1681      0.00000
     95      11.3105      0.00000
     96      11.4001      0.00000
     97      11.5106      0.00000
     98      11.6605      0.00000
     99      11.7543      0.00000
    100      12.1124      0.00000
    101      12.2115      0.00000
    102      12.5190      0.00000
    103      12.5528      0.00000
    104      12.8732      0.00000
    105      13.1686      0.00000
    106      14.9253      0.00000
    107      15.2173      0.00000
    108      15.7026      0.00000
    109      15.8082      0.00000
    110      16.3420      0.00000
    111      16.7374      0.00000
    112      16.9430      0.00000
    113      17.2579      0.00000
    114      17.5322      0.00000
    115      17.5880      0.00000
    116      17.9461      0.00000
    117      18.0714      0.00000
    118      18.3669      0.00000
    119      18.9150      0.00000
    120      19.0793      0.00000
    121      19.1677      0.00000
    122      19.3816      0.00000
    123      19.5981      0.00000
    124      19.7650      0.00000
    125      20.1918      0.00000
    126      20.1959      0.00000
    127      20.2430      0.00000
    128      20.3866      0.00000
    129      20.5816      0.00000
    130      20.5966      0.00000
    131      20.7502      0.00000
    132      20.8510      0.00000
    133      21.1436      0.00000
    134      21.4701      0.00000
    135      21.7533      0.00000
    136      21.7836      0.00000
    137      21.8337      0.00000
    138      22.0846      0.00000
    139      22.2551      0.00000
    140      22.4912      0.00000
    141      22.8327      0.00000
    142      23.0636      0.00000
    143      23.0886      0.00000
    144      23.1294      0.00000
    145      23.3264      0.00000
    146      23.7154      0.00000
    147      23.8345      0.00000
    148      23.9565      0.00000
    149      24.2258      0.00000
    150      24.4882      0.00000
    151      24.7020      0.00000
    152      24.7293      0.00000
    153      24.8200      0.00000
    154      25.1462      0.00000
    155      25.2002      0.00000
    156      25.5561      0.00000
    157      25.7031      0.00000
    158      25.7316      0.00000
    159      26.1847      0.00000
    160      26.3389      0.00000
    161      26.6196      0.00000
    162      26.8696      0.00000
    163      27.0166      0.00000
    164      27.2249      0.00000
    165      27.3119      0.00000
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    183      30.8845      0.00000
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    240      39.3149      0.00000
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    246      40.0501      0.00000
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    271      41.9302      0.00000
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    273      41.9812      0.00000
    274      42.0414      0.00000
    275      42.0826      0.00000
    276      42.1228      0.00000
    277      42.1248      0.00000
    278      42.1477      0.00000
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    280      42.1793      0.00000
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    299      44.1485      0.00000
    300      44.1732      0.00000
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    332      47.9171      0.00000
    333      47.9510      0.00000
    334      48.0959      0.00000
    335      48.1116      0.00000
    336      48.1923      0.00000
    337      48.4472      0.00000
    338      48.4791      0.00000
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    341      48.8076      0.00000
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    343      49.2116      0.00000
    344      49.2978      0.00000
    345      49.4388      0.00000
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    350      50.3945      0.00000
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    390      55.9819      0.00000
    391      56.0791      0.00000
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    397      57.1581      0.00000
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    400      57.4101      0.00000
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    413      59.1694      0.00000
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    415      59.3674      0.00000
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    417      59.5987      0.00000
    418      59.6287      0.00000
    419      59.8129      0.00000
    420      59.8965      0.00000
    421      60.0111      0.00000
    422      60.2533      0.00000
    423      60.3238      0.00000
    424      60.4956      0.00000
    425      60.5956      0.00000
    426      60.7224      0.00000
    427      60.8240      0.00000
    428      61.1563      0.00000
    429      61.2554      0.00000
    430      61.3323      0.00000
    431      61.4515      0.00000
    432      61.5391      0.00000
    433      61.7401      0.00000
    434      61.8315      0.00000
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    436      62.0880      0.00000
    437      62.1831      0.00000
    438      62.2837      0.00000
    439      62.3630      0.00000
    440      62.6058      0.00000
    441      62.8056      0.00000
    442      62.9366      0.00000
    443      63.0394      0.00000
    444      63.1972      0.00000
    445      63.3944      0.00000
    446      63.4529      0.00000
    447      63.6270      0.00000
    448      63.8507      0.00000
    449      63.9504      0.00000
    450      63.9627      0.00000
    451      64.0623      0.00000
    452      64.2473      0.00000
    453      64.3059      0.00000
    454      64.3952      0.00000
    455      64.4804      0.00000
    456      64.6769      0.00000
    457      64.6974      0.00000
    458      64.8427      0.00000
    459      64.9740      0.00000
    460      65.2183      0.00000
    461      65.3428      0.00000
    462      65.4802      0.00000
    463      65.6425      0.00000
    464      65.7542      0.00000
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    466      66.0088      0.00000
    467      66.1782      0.00000
    468      66.2986      0.00000
    469      66.5453      0.00000
    470      66.6397      0.00000
    471      66.7636      0.00000
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    473      67.1799      0.00000
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    475      67.2691      0.00000
    476      67.4397      0.00000
    477      67.7722      0.00000
    478      68.0609      0.00000
    479      68.1543      0.00000
    480      68.5222      0.00000
    481      68.6668      0.00000
    482      68.7540      0.00000
    483      69.0500      0.00000
    484      69.3639      0.00000
    485      69.4683      0.00000
    486      69.5662      0.00000
    487      70.0017      0.00000
    488      70.2054      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
 -7.172   0.008   0.005  -0.027   0.000  -7.399   0.008   0.005
  0.008  -7.178  -0.012  -0.005   0.024   0.008  -7.404  -0.012
  0.005  -0.012  -7.195   0.003  -0.005   0.005  -0.012  -7.421
 -0.027  -0.005   0.003  -7.185   0.000  -0.027  -0.005   0.003
  0.000   0.024  -0.005   0.000  -7.182   0.000   0.024  -0.005
 -7.399   0.008   0.005  -0.027   0.000  -7.615   0.008   0.005
  0.008  -7.404  -0.012  -0.005   0.024   0.008  -7.620  -0.012
  0.005  -0.012  -7.421   0.003  -0.005   0.005  -0.012  -7.637
 -0.027  -0.005   0.003  -7.412  -0.000  -0.027  -0.005   0.003
  0.000   0.024  -0.005  -0.000  -7.408   0.000   0.023  -0.005
  0.003   0.018   0.008  -0.002  -0.000   0.004   0.019   0.008
  0.006   0.036   0.017  -0.003  -0.001   0.007   0.037   0.018
 -0.037   0.078   0.001  -0.005  -0.021  -0.037   0.078   0.001
 -0.005   0.031   0.111  -0.055  -0.001  -0.005   0.032   0.112
  0.008  -0.005   0.018   0.076  -0.049   0.008  -0.005   0.018
 -0.048   0.103   0.001  -0.006  -0.026  -0.049   0.104   0.001
 -0.006   0.039   0.144  -0.071  -0.001  -0.006   0.040   0.145
  0.011  -0.006   0.024   0.101  -0.063   0.011  -0.006   0.023
 total augmentation occupancy for first ion, spin component:           1
  2.005  -0.352  -0.101   0.178  -0.111  -3.013   0.415   0.097  -0.221   0.095  -0.113  -0.002   0.072  -0.027   0.011   0.002
 -0.352   2.076  -0.149   0.351  -0.223   0.418  -3.105   0.122  -0.385   0.302  -0.037  -0.023  -0.173   0.011  -0.007  -0.002
 -0.101  -0.149   2.257  -0.065   0.038   0.105   0.126  -3.280   0.138  -0.061  -0.021  -0.011  -0.002  -0.041  -0.031  -0.003
  0.178   0.351  -0.065   2.228  -0.348  -0.209  -0.387   0.138  -3.194   0.461   0.290  -0.004  -0.009   0.059  -0.180   0.003
 -0.111  -0.223   0.038  -0.348   2.108   0.101   0.301  -0.059   0.463  -3.133   0.042  -0.003  -0.020  -0.008  -0.010   0.012
 -3.013   0.418   0.105  -0.209   0.101   5.001  -0.449  -0.194   0.188  -0.074   0.203   0.008  -0.046   0.028  -0.025  -0.012
  0.415  -3.105   0.126  -0.387   0.301  -0.449   5.161  -0.026   0.369  -0.373   0.078   0.050   0.204  -0.029   0.006   0.019
  0.097   0.122  -3.280   0.138  -0.059  -0.194  -0.026   5.219  -0.262   0.010  -0.092   0.024  -0.048   0.083   0.030   0.013
 -0.221  -0.385   0.138  -3.194   0.463   0.188   0.369  -0.262   5.064  -0.658  -0.483  -0.001   0.012  -0.053   0.179  -0.006
  0.095   0.302  -0.061   0.461  -3.133  -0.074  -0.373   0.010  -0.658   5.039  -0.069   0.006   0.026  -0.014  -0.013  -0.019
 -0.113  -0.037  -0.021   0.290   0.042   0.203   0.078  -0.092  -0.483  -0.069   1.993  -0.083  -0.033  -0.010   0.039   0.008
 -0.002  -0.023  -0.011  -0.004  -0.003   0.008   0.050   0.024  -0.001   0.006  -0.083   0.006   0.002  -0.004   0.000   0.000
  0.072  -0.173  -0.002  -0.009  -0.020  -0.046   0.204  -0.048   0.012   0.026  -0.033   0.002   0.287  -0.036  -0.013  -0.031
 -0.027   0.011  -0.041   0.059  -0.008   0.028  -0.029   0.083  -0.053  -0.014  -0.010  -0.004  -0.036   0.272   0.004   0.004
  0.011  -0.007  -0.031  -0.180  -0.010  -0.025   0.006   0.030   0.179  -0.013   0.039   0.000  -0.013   0.004   0.270   0.003
  0.002  -0.002  -0.003   0.003   0.012  -0.012   0.019   0.013  -0.006  -0.019   0.008   0.000  -0.031   0.004   0.003   0.004
  0.006  -0.018  -0.031   0.016   0.000  -0.008   0.037   0.059  -0.037   0.000   0.016   0.001   0.003  -0.028  -0.001   0.000
 -0.000   0.002   0.002  -0.000   0.018   0.000  -0.006   0.002   0.019  -0.032  -0.017   0.000   0.002  -0.001  -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
 -----------------------------------------------------------------------------------------------
   -.340E+02 -.824E+02 0.453E+02   0.369E+02 0.812E+02 -.500E+02   -.209E+01 0.120E+01 0.233E+01   -.439E-02 0.325E-02 0.857E-02
   0.476E+02 -.700E+02 0.496E+02   -.469E+02 0.703E+02 -.512E+02   0.531E+00 0.736E+00 -.667E+00   0.232E-01 0.894E-02 0.135E-01
   0.299E+02 0.548E+02 -.732E+02   -.303E+02 -.574E+02 0.755E+02   -.814E+00 0.351E+00 -.572E+00   0.427E-02 -.239E-02 0.732E-02
   0.398E+02 0.931E+02 0.215E+02   -.418E+02 -.941E+02 -.180E+02   0.789E+00 0.281E+00 -.330E+01   0.144E-01 0.644E-04 -.146E-01
   0.586E+02 -.121E+03 -.604E+02   -.556E+02 0.127E+03 0.607E+02   -.201E+01 -.378E+01 0.629E+00   0.340E-01 0.296E-02 -.206E-01
   0.426E+01 0.819E+01 -.757E+02   -.615E+01 -.880E+01 0.776E+02   0.204E+01 0.105E+01 -.133E+01   -.495E-02 0.200E-01 0.183E-01
   0.329E+01 0.120E+01 0.748E+02   -.336E+01 -.763E-01 -.749E+02   0.106E+00 -.126E+01 0.237E+01   -.125E-01 0.253E-01 -.317E-01
   -.113E+03 0.170E+03 -.342E+02   0.114E+03 -.172E+03 0.337E+02   -.318E+00 0.117E+01 0.282E+00   -.240E-01 -.125E-01 -.220E-01
   0.357E+01 -.462E+02 -.300E+02   -.261E+01 0.456E+02 0.312E+02   0.476E+00 0.303E+00 0.102E+00   -.716E-02 0.402E-02 0.118E-01
   -.447E+02 0.709E+02 0.249E+02   0.450E+02 -.711E+02 -.248E+02   -.107E+00 -.944E+00 -.110E+01   -.116E-01 -.146E-01 0.785E-02
   0.207E+02 -.254E+02 0.410E+02   -.213E+02 0.250E+02 -.411E+02   -.241E+01 0.185E+00 0.157E+00   -.128E-03 0.166E-02 -.123E-01
   0.320E+02 0.686E+02 0.345E+02   -.312E+02 -.699E+02 -.383E+02   0.112E+01 -.653E+00 -.388E+00   0.114E-01 -.993E-02 0.577E-02
   -.584E+02 -.898E+02 -.321E+02   0.582E+02 0.909E+02 0.323E+02   0.314E+00 0.471E+00 -.830E+00   -.176E-01 0.724E-02 -.245E-02
   0.228E+00 -.342E+02 0.374E+02   -.775E+00 0.350E+02 -.359E+02   0.107E+01 0.992E+00 -.132E+01   0.645E-02 -.720E-02 -.220E-01
   0.335E+02 0.353E+02 -.667E+02   -.344E+02 -.348E+02 0.693E+02   0.607E+00 -.874E+00 0.397E+00   0.118E-01 -.688E-02 0.765E-02
   -.223E+02 -.324E+02 0.469E+02   0.204E+02 0.327E+02 -.460E+02   -.539E+00 -.298E+00 -.294E+00   -.111E-01 0.495E-02 -.357E-03
 -----------------------------------------------------------------------------------------------
   0.121E+01 0.105E+01 0.359E+01   -.178E-13 0.995E-13 0.142E-13   -.123E+01 -.108E+01 -.355E+01   0.124E-01 0.249E-01 -.453E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.69265      4.11286      6.38538         0.775898      0.038734     -2.339217
      3.46927      3.06444      0.21250         1.256676      1.012331     -2.237946
      2.40311      1.33743      4.78687        -1.192547     -2.212927      1.676370
      3.11147      0.80573      2.31760        -1.222344     -0.656877      0.101554
      3.20947      3.06619      3.29566         0.975150      2.279780      0.854308
      5.54619      1.64123      5.02820         0.150075      0.461907      0.638320
      5.41025      1.84159      1.61172         0.023070     -0.107628      2.245967
      0.40929      0.35156      3.13619         0.828717     -0.257181     -0.234525
      1.72262      4.45360      5.14784         1.423056     -0.319404      1.259681
      0.46568      6.44040      0.14205         0.165389     -1.142039     -0.944694
      2.00507      4.83717      1.92079        -2.984014     -0.289802      0.075307
      3.55076      0.04907      0.20375         1.958154     -1.915480     -4.172216
      6.42913      3.49360      3.47156         0.040221      1.599360     -0.674914
      4.97126      4.88992      1.99245         0.530169      1.836208      0.216562
      4.34119      5.64730      4.15803        -0.259574     -0.401909      2.957289
      1.36137      2.38933      0.86892        -2.470093      0.066978      0.579436
 -----------------------------------------------------------------------------------
    total drift:                               -0.001998     -0.007951      0.001283


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.42632727 eV

  energy  without entropy=     -175.44995733  energy(sigma->0) =     -175.43420396
 
 d Force =-0.7876734E-02[-0.246E-01, 0.881E-02]  d Energy =-0.8017302E-02 0.141E-03
 d Force = 0.5233357E-01[-0.169E+00, 0.273E+00]  d Ewald  = 0.5238731E-01-0.537E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0015

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.426327  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.711851 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
     LOOP+:  cpu time    3.40: real time    3.42


----------------------------------------- Iteration   26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.33: 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  :  1656
 total energy-change (2. order) : 0.1213876E-01  (-0.1022576E-02)
 number of electron     112.0000038 magnetization 
 augmentation part       25.2654050 magnetization 

 Broyden mixing:
  rms(total) = 0.17734E-01    rms(broyden)= 0.17568E-01
  rms(prec ) = 0.31580E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.74805533
  -Hartree energ DENC   =     -1006.50672017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.98180029
  PAW double counting   =     15362.50257235   -14510.33929227
  entropy T*S    EENTRO =         0.02141467
  eigenvalues    EBANDS =      -259.69353647
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.41428705 eV

  energy without entropy =     -175.43570172  energy(sigma->0) =     -175.42142527


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




----------------------------------------- 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    0.37: 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) :-0.7091746E-03  (-0.1119081E-02)
 number of electron     112.0000038 magnetization 
 augmentation part       25.2700932 magnetization 

 Broyden mixing:
  rms(total) = 0.14684E-01    rms(broyden)= 0.14656E-01
  rms(prec ) = 0.30947E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6696
  0.6696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.74805533
  -Hartree energ DENC   =     -1006.19430284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.99304696
  PAW double counting   =     15362.34262078   -14510.20047662
  entropy T*S    EENTRO =         0.02085192
  eigenvalues    EBANDS =      -259.97371763
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.41499622 eV

  energy without entropy =     -175.43584814  energy(sigma->0) =     -175.42194686


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




----------------------------------------- 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    0.37: 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  :   961
 total energy-change (2. order) : 0.3643669E-03  (-0.2574451E-04)
 number of electron     112.0000038 magnetization 
 augmentation part       25.2672164 magnetization 

 Broyden mixing:
  rms(total) = 0.88664E-02    rms(broyden)= 0.88577E-02
  rms(prec ) = 0.13320E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0948
  1.7740  0.4156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.74805533
  -Hartree energ DENC   =     -1006.39445562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.98580840
  PAW double counting   =     15363.07791239   -14510.93215538
  entropy T*S    EENTRO =         0.02073345
  eigenvalues    EBANDS =      -259.78393343
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.41463185 eV

  energy without entropy =     -175.43536530  energy(sigma->0) =     -175.42154300


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




----------------------------------------- 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    0.29: 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  :   726
 total energy-change (2. order) : 0.5837555E-04  (-0.1553555E-05)
 number of electron     112.0000038 magnetization 
 augmentation part       25.2672164 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6470.74805533
  -Hartree energ DENC   =     -1006.35229231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.98770485
  PAW double counting   =     15363.31166806   -14511.17615873
  entropy T*S    EENTRO =         0.02063958
  eigenvalues    EBANDS =      -259.81380036
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.41457348 eV

  energy without entropy =     -175.43521305  energy(sigma->0) =     -175.42145334


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




 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 -36.3168       2 -36.8125       3 -36.5094       4 -36.3708       5 -33.8217
       6 -34.1253       7 -33.6920       8 -33.8146       9 -34.8250      10 -34.7796
      11 -34.7856      12 -34.6666      13 -38.7762      14 -38.7907      15 -38.7172
      16 -38.7874
 
 
 
 E-fermi :   6.7812     XC(G=0): -12.6465     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8159      2.00000
      2     -24.6306      2.00000
      3     -24.5395      2.00000
      4     -24.3982      2.00000
      5     -24.3634      2.00000
      6     -24.2880      2.00000
      7     -24.2161      2.00000
      8     -24.1981      2.00000
      9     -24.0865      2.00000
     10     -24.0647      2.00000
     11     -23.8940      2.00000
     12     -23.5490      2.00000
     13      -1.3822      2.00000
     14       1.0804      2.00000
     15       1.3631      2.00000
     16       1.5418      2.00000
     17       1.6469      2.00000
     18       1.7458      2.00000
     19       1.9463      2.00000
     20       2.0470      2.00000
     21       2.1598      2.00000
     22       2.2195      2.00000
     23       2.3166      2.00000
     24       2.5516      2.00000
     25       2.6885      2.00000
     26       2.7418      2.00000
     27       2.8147      2.00000
     28       2.9832      2.00000
     29       3.1446      2.00000
     30       3.2917      2.00000
     31       3.3773      2.00000
     32       3.5641      2.00000
     33       3.6068      2.00000
     34       3.6993      2.00000
     35       3.7364      2.00000
     36       3.8959      2.00000
     37       3.9226      2.00000
     38       4.2126      2.00000
     39       4.2245      2.00000
     40       4.2796      2.00000
     41       4.4417      2.00000
     42       4.5537      2.00000
     43       4.6663      2.00000
     44       4.8005      2.00000
     45       4.8259      2.00000
     46       5.0433      2.00000
     47       5.1830      2.00000
     48       5.2564      2.00000
     49       5.3560      2.00000
     50       5.5403      2.00000
     51       5.5624      2.00000
     52       5.7802      2.00000
     53       5.8220      2.00000
     54       6.1413      2.00000
     55       6.2465      2.00000
     56       6.5027      2.00521
     57       6.8669      0.07332
     58       6.9726     -0.04743
     59       6.9949     -0.03110
     60       7.2503     -0.00000
     61       7.3648     -0.00000
     62       7.6287     -0.00000
     63       7.7036     -0.00000
     64       7.7890     -0.00000
     65       7.8916     -0.00000
     66       7.9846     -0.00000
     67       8.1232     -0.00000
     68       8.2266     -0.00000
     69       8.4576     -0.00000
     70       8.5340     -0.00000
     71       8.5941     -0.00000
     72       8.7124     -0.00000
     73       8.7795     -0.00000
     74       8.9480     -0.00000
     75       9.0908     -0.00000
     76       9.2424     -0.00000
     77       9.3721     -0.00000
     78       9.4796     -0.00000
     79       9.5041     -0.00000
     80       9.6111     -0.00000
     81       9.6857     -0.00000
     82       9.8293     -0.00000
     83      10.0082     -0.00000
     84      10.2077      0.00000
     85      10.2347      0.00000
     86      10.3710      0.00000
     87      10.4449      0.00000
     88      10.5103      0.00000
     89      10.7524      0.00000
     90      10.7760      0.00000
     91      10.8059      0.00000
     92      11.0587      0.00000
     93      11.1171      0.00000
     94      11.1649      0.00000
     95      11.3062      0.00000
     96      11.3851      0.00000
     97      11.5254      0.00000
     98      11.6589      0.00000
     99      11.7705      0.00000
    100      12.0987      0.00000
    101      12.2007      0.00000
    102      12.5021      0.00000
    103      12.5531      0.00000
    104      12.8765      0.00000
    105      13.1644      0.00000
    106      14.9179      0.00000
    107      15.2270      0.00000
    108      15.7154      0.00000
    109      15.8262      0.00000
    110      16.3459      0.00000
    111      16.7201      0.00000
    112      16.9549      0.00000
    113      17.2365      0.00000
    114      17.5183      0.00000
    115      17.6004      0.00000
    116      17.9620      0.00000
    117      18.0746      0.00000
    118      18.3597      0.00000
    119      18.8949      0.00000
    120      19.0735      0.00000
    121      19.1574      0.00000
    122      19.3952      0.00000
    123      19.5927      0.00000
    124      19.7768      0.00000
    125      20.1801      0.00000
    126      20.2219      0.00000
    127      20.2479      0.00000
    128      20.3921      0.00000
    129      20.5664      0.00000
    130      20.6129      0.00000
    131      20.7616      0.00000
    132      20.8829      0.00000
    133      21.1699      0.00000
    134      21.4804      0.00000
    135      21.7521      0.00000
    136      21.7624      0.00000
    137      21.8341      0.00000
    138      22.0968      0.00000
    139      22.2465      0.00000
    140      22.5144      0.00000
    141      22.8320      0.00000
    142      23.0588      0.00000
    143      23.1159      0.00000
    144      23.1396      0.00000
    145      23.3114      0.00000
    146      23.7010      0.00000
    147      23.8353      0.00000
    148      23.9416      0.00000
    149      24.2205      0.00000
    150      24.4774      0.00000
    151      24.6993      0.00000
    152      24.7151      0.00000
    153      24.8356      0.00000
    154      25.1632      0.00000
    155      25.1856      0.00000
    156      25.5715      0.00000
    157      25.7193      0.00000
    158      25.7207      0.00000
    159      26.1571      0.00000
    160      26.3524      0.00000
    161      26.6283      0.00000
    162      26.8680      0.00000
    163      27.0081      0.00000
    164      27.1993      0.00000
    165      27.3218      0.00000
    166      27.6263      0.00000
    167      27.9738      0.00000
    168      28.0346      0.00000
    169      28.1682      0.00000
    170      28.2707      0.00000
    171      28.4040      0.00000
    172      28.6901      0.00000
    173      28.8726      0.00000
    174      29.0848      0.00000
    175      29.4711      0.00000
    176      29.5244      0.00000
    177      29.6976      0.00000
    178      29.8119      0.00000
    179      30.2024      0.00000
    180      30.3455      0.00000
    181      30.4901      0.00000
    182      30.5074      0.00000
    183      30.8550      0.00000
    184      31.1019      0.00000
    185      31.3621      0.00000
    186      31.4082      0.00000
    187      31.7985      0.00000
    188      31.9615      0.00000
    189      32.0990      0.00000
    190      32.2081      0.00000
    191      32.4745      0.00000
    192      32.4976      0.00000
    193      32.5689      0.00000
    194      32.8753      0.00000
    195      33.0042      0.00000
    196      33.2295      0.00000
    197      33.3445      0.00000
    198      33.3907      0.00000
    199      33.4213      0.00000
    200      33.7546      0.00000
    201      33.8393      0.00000
    202      34.0228      0.00000
    203      34.0756      0.00000
    204      34.2717      0.00000
    205      34.3104      0.00000
    206      34.4166      0.00000
    207      34.4405      0.00000
    208      34.6552      0.00000
    209      34.6803      0.00000
    210      34.7401      0.00000
    211      34.8681      0.00000
    212      35.0142      0.00000
    213      35.1695      0.00000
    214      35.3984      0.00000
    215      35.5026      0.00000
    216      35.6583      0.00000
    217      35.9566      0.00000
    218      36.2007      0.00000
    219      36.2578      0.00000
    220      36.5409      0.00000
    221      36.6675      0.00000
    222      36.7278      0.00000
    223      36.9167      0.00000
    224      37.0845      0.00000
    225      37.1742      0.00000
    226      37.3125      0.00000
    227      37.4268      0.00000
    228      37.6424      0.00000
    229      37.7938      0.00000
    230      38.0965      0.00000
    231      38.1649      0.00000
    232      38.2805      0.00000
    233      38.3247      0.00000
    234      38.6144      0.00000
    235      38.6982      0.00000
    236      38.8247      0.00000
    237      38.8760      0.00000
    238      39.0949      0.00000
    239      39.2699      0.00000
    240      39.3247      0.00000
    241      39.4184      0.00000
    242      39.4613      0.00000
    243      39.6130      0.00000
    244      39.7627      0.00000
    245      39.9245      0.00000
    246      40.0266      0.00000
    247      40.1746      0.00000
    248      40.4728      0.00000
    249      40.5617      0.00000
    250      40.6985      0.00000
    251      40.7329      0.00000
    252      41.0825      0.00000
    253      41.1487      0.00000
    254      41.2494      0.00000
    255      41.3524      0.00000
    256      41.4630      0.00000
    257      41.5217      0.00000
    258      41.5422      0.00000
    259      41.5950      0.00000
    260      41.6030      0.00000
    261      41.6481      0.00000
    262      41.6514      0.00000
    263      41.7090      0.00000
    264      41.7516      0.00000
    265      41.7845      0.00000
    266      41.8114      0.00000
    267      41.8485      0.00000
    268      41.8739      0.00000
    269      41.9063      0.00000
    270      41.9108      0.00000
    271      41.9275      0.00000
    272      41.9363      0.00000
    273      41.9832      0.00000
    274      42.0466      0.00000
    275      42.0845      0.00000
    276      42.1199      0.00000
    277      42.1377      0.00000
    278      42.1449      0.00000
    279      42.1607      0.00000
    280      42.1865      0.00000
    281      42.2503      0.00000
    282      42.2644      0.00000
    283      42.2924      0.00000
    284      42.3173      0.00000
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    286      42.4260      0.00000
    287      42.4501      0.00000
    288      42.5472      0.00000
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    296      43.6304      0.00000
    297      43.7910      0.00000
    298      43.8505      0.00000
    299      44.1575      0.00000
    300      44.1856      0.00000
    301      44.3428      0.00000
    302      44.4707      0.00000
    303      44.6740      0.00000
    304      44.8569      0.00000
    305      45.0836      0.00000
    306      45.1969      0.00000
    307      45.4005      0.00000
    308      45.5608      0.00000
    309      45.5797      0.00000
    310      45.8884      0.00000
    311      45.9022      0.00000
    312      46.0312      0.00000
    313      46.2033      0.00000
    314      46.3633      0.00000
    315      46.4913      0.00000
    316      46.6038      0.00000
    317      46.8525      0.00000
    318      47.0513      0.00000
    319      47.1037      0.00000
    320      47.1301      0.00000
    321      47.1771      0.00000
    322      47.2703      0.00000
    323      47.3489      0.00000
    324      47.4276      0.00000
    325      47.4539      0.00000
    326      47.5624      0.00000
    327      47.6491      0.00000
    328      47.6750      0.00000
    329      47.7005      0.00000
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    331      47.8598      0.00000
    332      47.9149      0.00000
    333      47.9410      0.00000
    334      48.0882      0.00000
    335      48.1159      0.00000
    336      48.1935      0.00000
    337      48.4316      0.00000
    338      48.4823      0.00000
    339      48.5336      0.00000
    340      48.5904      0.00000
    341      48.8197      0.00000
    342      48.9063      0.00000
    343      49.2023      0.00000
    344      49.2712      0.00000
    345      49.4423      0.00000
    346      49.6107      0.00000
    347      49.7885      0.00000
    348      50.0969      0.00000
    349      50.1836      0.00000
    350      50.3881      0.00000
    351      50.5694      0.00000
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    353      50.7091      0.00000
    354      50.9197      0.00000
    355      51.0279      0.00000
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    357      51.4097      0.00000
    358      51.5430      0.00000
    359      51.6242      0.00000
    360      51.8816      0.00000
    361      52.1016      0.00000
    362      52.2172      0.00000
    363      52.3572      0.00000
    364      52.4929      0.00000
    365      52.6124      0.00000
    366      52.7611      0.00000
    367      52.9428      0.00000
    368      53.1392      0.00000
    369      53.3258      0.00000
    370      53.3382      0.00000
    371      53.4620      0.00000
    372      53.6303      0.00000
    373      53.8555      0.00000
    374      53.8878      0.00000
    375      53.9553      0.00000
    376      54.0701      0.00000
    377      54.1869      0.00000
    378      54.3439      0.00000
    379      54.4885      0.00000
    380      54.5845      0.00000
    381      54.7054      0.00000
    382      54.7913      0.00000
    383      55.1027      0.00000
    384      55.2926      0.00000
    385      55.3611      0.00000
    386      55.4963      0.00000
    387      55.5673      0.00000
    388      55.7186      0.00000
    389      55.8887      0.00000
    390      55.9732      0.00000
    391      56.0858      0.00000
    392      56.2858      0.00000
    393      56.3778      0.00000
    394      56.6211      0.00000
    395      56.6491      0.00000
    396      56.8101      0.00000
    397      57.1689      0.00000
    398      57.2150      0.00000
    399      57.2591      0.00000
    400      57.4251      0.00000
    401      57.5007      0.00000
    402      57.7667      0.00000
    403      57.8428      0.00000
    404      57.9085      0.00000
    405      57.9705      0.00000
    406      58.1287      0.00000
    407      58.3102      0.00000
    408      58.4429      0.00000
    409      58.5484      0.00000
    410      58.8692      0.00000
    411      58.8940      0.00000
    412      58.9964      0.00000
    413      59.1515      0.00000
    414      59.2711      0.00000
    415      59.3720      0.00000
    416      59.5519      0.00000
    417      59.5645      0.00000
    418      59.6319      0.00000
    419      59.8030      0.00000
    420      59.9239      0.00000
    421      60.0427      0.00000
    422      60.2576      0.00000
    423      60.3302      0.00000
    424      60.4624      0.00000
    425      60.6107      0.00000
    426      60.7186      0.00000
    427      60.8131      0.00000
    428      61.1512      0.00000
    429      61.2280      0.00000
    430      61.3382      0.00000
    431      61.4595      0.00000
    432      61.5538      0.00000
    433      61.7253      0.00000
    434      61.7740      0.00000
    435      61.9456      0.00000
    436      62.0843      0.00000
    437      62.1918      0.00000
    438      62.3156      0.00000
    439      62.3515      0.00000
    440      62.6404      0.00000
    441      62.8028      0.00000
    442      62.9473      0.00000
    443      63.0394      0.00000
    444      63.2114      0.00000
    445      63.3949      0.00000
    446      63.4554      0.00000
    447      63.6370      0.00000
    448      63.8667      0.00000
    449      63.9315      0.00000
    450      63.9718      0.00000
    451      64.0587      0.00000
    452      64.2219      0.00000
    453      64.3217      0.00000
    454      64.3797      0.00000
    455      64.4949      0.00000
    456      64.6796      0.00000
    457      64.7020      0.00000
    458      64.8293      0.00000
    459      64.9832      0.00000
    460      65.2259      0.00000
    461      65.3239      0.00000
    462      65.4811      0.00000
    463      65.6601      0.00000
    464      65.7434      0.00000
    465      65.8794      0.00000
    466      66.0195      0.00000
    467      66.1937      0.00000
    468      66.3135      0.00000
    469      66.5337      0.00000
    470      66.6543      0.00000
    471      66.7610      0.00000
    472      66.9371      0.00000
    473      67.1622      0.00000
    474      67.1948      0.00000
    475      67.2669      0.00000
    476      67.4653      0.00000
    477      67.7691      0.00000
    478      68.0728      0.00000
    479      68.1643      0.00000
    480      68.5624      0.00000
    481      68.6719      0.00000
    482      68.7678      0.00000
    483      69.0445      0.00000
    484      69.3577      0.00000
    485      69.5239      0.00000
    486      69.5797      0.00000
    487      69.8511      0.00000
    488      70.2098      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
 -7.169   0.008   0.006  -0.027  -0.000  -7.395   0.008   0.006
  0.008  -7.176  -0.013  -0.005   0.024   0.008  -7.402  -0.013
  0.006  -0.013  -7.194   0.004  -0.005   0.006  -0.013  -7.420
 -0.027  -0.005   0.004  -7.182   0.001  -0.027  -0.005   0.004
 -0.000   0.024  -0.005   0.001  -7.178   0.000   0.024  -0.005
 -7.395   0.008   0.006  -0.027   0.000  -7.611   0.008   0.006
  0.008  -7.402  -0.013  -0.005   0.024   0.008  -7.618  -0.012
  0.006  -0.013  -7.420   0.004  -0.005   0.006  -0.012  -7.636
 -0.027  -0.005   0.004  -7.409   0.001  -0.026  -0.005   0.004
  0.000   0.024  -0.005   0.001  -7.404   0.000   0.024  -0.005
  0.004   0.019   0.009  -0.003  -0.000   0.004   0.019   0.009
  0.007   0.037   0.019  -0.005  -0.001   0.008   0.037   0.019
 -0.039   0.084   0.000  -0.005  -0.024  -0.039   0.084   0.001
 -0.005   0.036   0.119  -0.058  -0.001  -0.006   0.036   0.120
  0.012  -0.005   0.018   0.082  -0.051   0.011  -0.006   0.018
 -0.051   0.111  -0.000  -0.007  -0.030  -0.051   0.111   0.000
 -0.007   0.045   0.155  -0.075  -0.001  -0.007   0.046   0.157
  0.015  -0.007   0.024   0.109  -0.065   0.015  -0.007   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.011  -0.352  -0.082   0.183  -0.108  -3.025   0.414   0.076  -0.229   0.092  -0.118  -0.002   0.075  -0.030   0.006   0.002
 -0.352   2.108  -0.172   0.374  -0.248   0.419  -3.143   0.150  -0.415   0.337  -0.040  -0.024  -0.180   0.012  -0.010  -0.004
 -0.082  -0.172   2.274  -0.039   0.036   0.084   0.155  -3.306   0.107  -0.060  -0.007  -0.013   0.005  -0.042  -0.038  -0.004
  0.183   0.374  -0.039   2.256  -0.364  -0.217  -0.417   0.107  -3.227   0.486   0.288  -0.002  -0.011   0.052  -0.185   0.003
 -0.108  -0.248   0.036  -0.364   2.124   0.098   0.336  -0.058   0.490  -3.150   0.041  -0.003  -0.016  -0.007  -0.007   0.013
 -3.025   0.419   0.084  -0.217   0.098   5.018  -0.456  -0.167   0.208  -0.071   0.210   0.009  -0.049   0.031  -0.018  -0.013
  0.414  -3.143   0.155  -0.417   0.336  -0.456   5.208  -0.057   0.405  -0.414   0.084   0.053   0.211  -0.031   0.010   0.023
  0.076   0.150  -3.306   0.107  -0.058  -0.167  -0.057   5.258  -0.226   0.011  -0.106   0.029  -0.056   0.086   0.038   0.014
 -0.229  -0.415   0.107  -3.227   0.490   0.208   0.405  -0.226   5.106  -0.690  -0.481  -0.004   0.015  -0.047   0.184  -0.007
  0.092   0.337  -0.060   0.486  -3.150  -0.071  -0.414   0.011  -0.690   5.056  -0.071   0.005   0.020  -0.014  -0.017  -0.020
 -0.118  -0.040  -0.007   0.288   0.041   0.210   0.084  -0.106  -0.481  -0.071   1.980  -0.082  -0.031  -0.008   0.039   0.009
 -0.002  -0.024  -0.013  -0.002  -0.003   0.009   0.053   0.029  -0.004   0.005  -0.082   0.006   0.002  -0.004   0.000   0.000
  0.075  -0.180   0.005  -0.011  -0.016  -0.049   0.211  -0.056   0.015   0.020  -0.031   0.002   0.287  -0.037  -0.011  -0.031
 -0.030   0.012  -0.042   0.052  -0.007   0.031  -0.031   0.086  -0.047  -0.014  -0.008  -0.004  -0.037   0.268   0.005   0.004
  0.006  -0.010  -0.038  -0.185  -0.007  -0.018   0.010   0.038   0.184  -0.017   0.039   0.000  -0.011   0.005   0.270   0.002
  0.002  -0.004  -0.004   0.003   0.013  -0.013   0.023   0.014  -0.007  -0.020   0.009   0.000  -0.031   0.004   0.002   0.004
  0.006  -0.020  -0.034   0.018   0.000  -0.009   0.041   0.064  -0.041   0.000   0.017   0.001   0.003  -0.027  -0.001   0.000
 -0.001   0.003   0.003  -0.001   0.019   0.001  -0.008  -0.000   0.022  -0.032  -0.017   0.000   0.002  -0.001  -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
 -----------------------------------------------------------------------------------------------
   -.346E+02 -.804E+02 0.487E+02   0.376E+02 0.790E+02 -.538E+02   -.210E+01 0.120E+01 0.247E+01   0.711E-02 0.177E-01 0.145E-01
   0.458E+02 -.702E+02 0.511E+02   -.449E+02 0.705E+02 -.527E+02   0.511E+00 0.687E+00 -.603E+00   0.662E-01 0.200E-01 0.203E-01
   0.307E+02 0.540E+02 -.717E+02   -.311E+02 -.564E+02 0.739E+02   -.766E+00 0.226E+00 -.650E+00   0.547E-02 -.152E-01 -.584E-02
   0.375E+02 0.938E+02 0.208E+02   -.395E+02 -.949E+02 -.175E+02   0.853E+00 0.259E+00 -.308E+01   0.327E-01 -.322E-02 -.185E-01
   0.577E+02 -.121E+03 -.637E+02   -.548E+02 0.127E+03 0.643E+02   -.192E+01 -.366E+01 0.519E+00   0.671E-01 -.194E-01 -.566E-01
   0.183E+01 0.900E+01 -.744E+02   -.354E+01 -.963E+01 0.761E+02   0.194E+01 0.114E+01 -.125E+01   0.692E-02 0.261E-01 0.541E-01
   0.424E+01 0.102E+01 0.770E+02   -.439E+01 0.244E+00 -.773E+02   0.999E-01 -.131E+01 0.245E+01   -.107E-01 0.109E-01 -.305E-01
   -.110E+03 0.170E+03 -.406E+02   0.112E+03 -.171E+03 0.406E+02   -.350E+00 0.106E+01 0.178E+00   -.499E-01 -.547E-02 -.605E-01
   0.443E+01 -.460E+02 -.295E+02   -.346E+01 0.454E+02 0.306E+02   0.445E+00 0.318E+00 0.156E+00   -.325E-01 0.119E-01 0.212E-01
   -.436E+02 0.700E+02 0.281E+02   0.439E+02 -.701E+02 -.280E+02   -.143E+00 -.920E+00 -.119E+01   -.340E-01 -.266E-01 0.123E-01
   0.205E+02 -.250E+02 0.409E+02   -.211E+02 0.246E+02 -.410E+02   -.244E+01 0.153E+00 0.457E-01   -.798E-02 0.143E-01 -.166E-01
   0.310E+02 0.680E+02 0.341E+02   -.302E+02 -.692E+02 -.379E+02   0.114E+01 -.510E+00 -.454E+00   0.271E-01 -.119E-01 0.260E-01
   -.580E+02 -.897E+02 -.348E+02   0.578E+02 0.908E+02 0.351E+02   0.326E+00 0.456E+00 -.754E+00   -.316E-01 0.711E-02 -.586E-02
   0.873E+00 -.350E+02 0.353E+02   -.158E+01 0.360E+02 -.333E+02   0.999E+00 0.977E+00 -.150E+01   0.237E-01 -.506E-02 -.505E-01
   0.324E+02 0.363E+02 -.662E+02   -.332E+02 -.358E+02 0.686E+02   0.607E+00 -.912E+00 0.401E+00   0.251E-01 -.821E-02 0.320E-02
   -.190E+02 -.328E+02 0.487E+02   0.168E+02 0.332E+02 -.477E+02   -.590E+00 -.207E+00 -.312E+00   -.488E-01 -.210E-02 0.723E-02
 -----------------------------------------------------------------------------------------------
   0.134E+01 0.103E+01 0.366E+01   0.249E-13 0.213E-13 0.213E-13   -.138E+01 -.105E+01 -.358E+01   0.462E-01 0.108E-01 -.860E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.68876      4.11839      6.39816         0.879159     -0.141695     -2.598343
      3.46354      3.06108      0.21110         1.481775      0.999800     -2.243096
      2.40030      1.34511      4.79465        -1.102495     -2.244412      1.478914
      3.10284      0.81049      2.31637        -1.075432     -0.810406      0.156503
      3.20899      3.07022      3.28450         1.055412      2.187342      1.097022
      5.53902      1.64066      5.03288         0.238901      0.534672      0.580894
      5.40829      1.83988      1.62105        -0.060704     -0.038711      2.036607
      0.41662      0.35312      3.12067         0.737417     -0.304209      0.045392
      1.72222      4.45264      5.14811         1.383386     -0.314298      1.250307
      0.47081      6.43725      0.14928         0.132421     -1.098295     -1.054198
      2.00610      4.83924      1.92574        -3.023249     -0.262719     -0.042309
      3.54584      0.03836      0.19780         1.945899     -1.716713     -4.142967
      6.42682      3.49404      3.46876         0.074501      1.532352     -0.528382
      4.97881      4.88928      1.98439         0.317992      2.010389      0.473435
      4.33898      5.65466      4.15591        -0.226676     -0.477906      2.845721
      1.36965      2.38544      0.87251        -2.757599      0.135597      0.642684
 -----------------------------------------------------------------------------------
    total drift:                                0.000709     -0.009213     -0.001815


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.41457348 eV

  energy  without entropy=     -175.43521305  energy(sigma->0) =     -175.42145334
 
 d Force =-0.1194655E-01[-0.280E-01, 0.412E-02]  d Energy =-0.1175379E-01-0.193E-03
 d Force = 0.1677375E+00[-0.508E-01, 0.386E+00]  d Ewald  = 0.1677303E+00 0.714E-05


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


    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  =      -175.414573  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.700097 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= 1.996 BETA=-1.002
     LOOP+:  cpu time    4.04: real time    4.06


----------------------------------------- Iteration   27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.23: 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  :  1552
 total energy-change (2. order) : 0.1617423E-01  (-0.4751869E-03)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2717800 magnetization 

 Broyden mixing:
  rms(total) = 0.13143E-01    rms(broyden)= 0.13056E-01
  rms(prec ) = 0.22023E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.03733022
  -Hartree energ DENC   =     -1005.79079476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00515850
  PAW double counting   =     15371.07022975   -14518.95289659
  entropy T*S    EENTRO =         0.01617228
  eigenvalues    EBANDS =      -260.02981005
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.39845762 eV

  energy without entropy =     -175.41462990  energy(sigma->0) =     -175.40384838


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




----------------------------------------- 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    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5286442E-03  (-0.6979919E-03)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2691067 magnetization 

 Broyden mixing:
  rms(total) = 0.11755E-01    rms(broyden)= 0.11746E-01
  rms(prec ) = 0.21749E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5947
  0.5947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.03733022
  -Hartree energ DENC   =     -1005.93348087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.99960703
  PAW double counting   =     15369.83428209   -14517.71260238
  entropy T*S    EENTRO =         0.01571038
  eigenvalues    EBANDS =      -259.89708869
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.39898626 eV

  energy without entropy =     -175.41469664  energy(sigma->0) =     -175.40422306


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




----------------------------------------- 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    0.37: 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  :   942
 total energy-change (2. order) : 0.1806604E-03  (-0.1458819E-04)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2708839 magnetization 

 Broyden mixing:
  rms(total) = 0.56166E-02    rms(broyden)= 0.56130E-02
  rms(prec ) = 0.78275E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0786
  1.6931  0.4641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.03733022
  -Hartree energ DENC   =     -1005.82808226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00385940
  PAW double counting   =     15369.10275494   -14516.98414402
  entropy T*S    EENTRO =         0.01585363
  eigenvalues    EBANDS =      -259.99512875
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.39880560 eV

  energy without entropy =     -175.41465923  energy(sigma->0) =     -175.40409015


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




----------------------------------------- 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    0.28: 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    0.59

 eigenvalue-minimisations  :   683
 total energy-change (2. order) : 0.1039551E-04  (-0.5841713E-06)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2708839 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.03733022
  -Hartree energ DENC   =     -1005.84720545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00361433
  PAW double counting   =     15368.71153380   -14516.59204235
  entropy T*S    EENTRO =         0.01580591
  eigenvalues    EBANDS =      -259.97707303
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.39879521 eV

  energy without entropy =     -175.41460111  energy(sigma->0) =     -175.40406384


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




 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 -36.3173       2 -36.8050       3 -36.5070       4 -36.3725       5 -33.8128
       6 -34.1445       7 -33.6983       8 -33.8036       9 -34.8339      10 -34.7818
      11 -34.7581      12 -34.6540      13 -38.7758      14 -38.7841      15 -38.7236
      16 -38.7940
 
 
 
 E-fermi :   6.7741     XC(G=0): -12.6456     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8043      2.00000
      2     -24.6410      2.00000
      3     -24.5537      2.00000
      4     -24.4044      2.00000
      5     -24.3555      2.00000
      6     -24.2869      2.00000
      7     -24.2184      2.00000
      8     -24.1948      2.00000
      9     -24.0793      2.00000
     10     -24.0575      2.00000
     11     -23.9172      2.00000
     12     -23.5325      2.00000
     13      -1.3828      2.00000
     14       1.0803      2.00000
     15       1.3555      2.00000
     16       1.5353      2.00000
     17       1.6466      2.00000
     18       1.7369      2.00000
     19       1.9344      2.00000
     20       2.0392      2.00000
     21       2.1576      2.00000
     22       2.2050      2.00000
     23       2.3114      2.00000
     24       2.5420      2.00000
     25       2.6928      2.00000
     26       2.7465      2.00000
     27       2.8091      2.00000
     28       2.9771      2.00000
     29       3.1495      2.00000
     30       3.2889      2.00000
     31       3.3728      2.00000
     32       3.5625      2.00000
     33       3.6024      2.00000
     34       3.6928      2.00000
     35       3.7394      2.00000
     36       3.9001      2.00000
     37       3.9262      2.00000
     38       4.2094      2.00000
     39       4.2221      2.00000
     40       4.2845      2.00000
     41       4.4425      2.00000
     42       4.5610      2.00000
     43       4.6677      2.00000
     44       4.7937      2.00000
     45       4.8363      2.00000
     46       5.0452      2.00000
     47       5.1755      2.00000
     48       5.2536      2.00000
     49       5.3554      2.00000
     50       5.5578      2.00000
     51       5.5650      2.00000
     52       5.7780      2.00000
     53       5.8476      2.00000
     54       6.1288      2.00000
     55       6.2336      2.00000
     56       6.4812      2.00318
     57       6.8657      0.04231
     58       6.9964     -0.02570
     59       7.0072     -0.01979
     60       7.2643     -0.00000
     61       7.3683     -0.00000
     62       7.6215     -0.00000
     63       7.7074     -0.00000
     64       7.7874     -0.00000
     65       7.8981     -0.00000
     66       7.9793     -0.00000
     67       8.1273     -0.00000
     68       8.2321     -0.00000
     69       8.4526     -0.00000
     70       8.5314     -0.00000
     71       8.5834     -0.00000
     72       8.7063     -0.00000
     73       8.7898     -0.00000
     74       8.9438     -0.00000
     75       9.0872     -0.00000
     76       9.2321     -0.00000
     77       9.3737     -0.00000
     78       9.4813     -0.00000
     79       9.5017     -0.00000
     80       9.6174     -0.00000
     81       9.6934     -0.00000
     82       9.8348     -0.00000
     83      10.0211     -0.00000
     84      10.1856      0.00000
     85      10.2468      0.00000
     86      10.3783      0.00000
     87      10.4504      0.00000
     88      10.5074      0.00000
     89      10.7483      0.00000
     90      10.7705      0.00000
     91      10.8288      0.00000
     92      11.0711      0.00000
     93      11.1164      0.00000
     94      11.1664      0.00000
     95      11.3002      0.00000
     96      11.3751      0.00000
     97      11.5420      0.00000
     98      11.6606      0.00000
     99      11.7882      0.00000
    100      12.0834      0.00000
    101      12.1922      0.00000
    102      12.4866      0.00000
    103      12.5541      0.00000
    104      12.8792      0.00000
    105      13.1593      0.00000
    106      14.9097      0.00000
    107      15.2345      0.00000
    108      15.7261      0.00000
    109      15.8471      0.00000
    110      16.3512      0.00000
    111      16.7038      0.00000
    112      16.9661      0.00000
    113      17.2128      0.00000
    114      17.5050      0.00000
    115      17.6131      0.00000
    116      17.9772      0.00000
    117      18.0823      0.00000
    118      18.3534      0.00000
    119      18.8741      0.00000
    120      19.0695      0.00000
    121      19.1465      0.00000
    122      19.4037      0.00000
    123      19.5853      0.00000
    124      19.7934      0.00000
    125      20.1696      0.00000
    126      20.2446      0.00000
    127      20.2559      0.00000
    128      20.4006      0.00000
    129      20.5397      0.00000
    130      20.6349      0.00000
    131      20.7766      0.00000
    132      20.9134      0.00000
    133      21.1965      0.00000
    134      21.4934      0.00000
    135      21.7304      0.00000
    136      21.7558      0.00000
    137      21.8443      0.00000
    138      22.1075      0.00000
    139      22.2403      0.00000
    140      22.5379      0.00000
    141      22.8308      0.00000
    142      23.0496      0.00000
    143      23.1127      0.00000
    144      23.1796      0.00000
    145      23.3057      0.00000
    146      23.6824      0.00000
    147      23.8362      0.00000
    148      23.9272      0.00000
    149      24.2120      0.00000
    150      24.4671      0.00000
    151      24.6777      0.00000
    152      24.7183      0.00000
    153      24.8545      0.00000
    154      25.1570      0.00000
    155      25.1885      0.00000
    156      25.5853      0.00000
    157      25.7122      0.00000
    158      25.7405      0.00000
    159      26.1302      0.00000
    160      26.3670      0.00000
    161      26.6349      0.00000
    162      26.8633      0.00000
    163      27.0068      0.00000
    164      27.1747      0.00000
    165      27.3337      0.00000
    166      27.6287      0.00000
    167      27.9953      0.00000
    168      28.0470      0.00000
    169      28.1603      0.00000
    170      28.2995      0.00000
    171      28.4065      0.00000
    172      28.7010      0.00000
    173      28.8765      0.00000
    174      29.0943      0.00000
    175      29.4750      0.00000
    176      29.5035      0.00000
    177      29.7031      0.00000
    178      29.8000      0.00000
    179      30.1922      0.00000
    180      30.3494      0.00000
    181      30.4647      0.00000
    182      30.5007      0.00000
    183      30.8238      0.00000
    184      31.1027      0.00000
    185      31.3629      0.00000
    186      31.4015      0.00000
    187      31.7742      0.00000
    188      31.9653      0.00000
    189      32.1074      0.00000
    190      32.2304      0.00000
    191      32.4728      0.00000
    192      32.4889      0.00000
    193      32.5813      0.00000
    194      32.8575      0.00000
    195      32.9979      0.00000
    196      33.2121      0.00000
    197      33.3619      0.00000
    198      33.3876      0.00000
    199      33.4258      0.00000
    200      33.7621      0.00000
    201      33.8366      0.00000
    202      34.0302      0.00000
    203      34.0879      0.00000
    204      34.2813      0.00000
    205      34.3085      0.00000
    206      34.4304      0.00000
    207      34.4524      0.00000
    208      34.6502      0.00000
    209      34.6780      0.00000
    210      34.7539      0.00000
    211      34.8654      0.00000
    212      34.9870      0.00000
    213      35.1636      0.00000
    214      35.3949      0.00000
    215      35.5217      0.00000
    216      35.6418      0.00000
    217      35.9668      0.00000
    218      36.2402      0.00000
    219      36.2737      0.00000
    220      36.5792      0.00000
    221      36.6321      0.00000
    222      36.7215      0.00000
    223      36.9275      0.00000
    224      37.0621      0.00000
    225      37.2043      0.00000
    226      37.3217      0.00000
    227      37.4608      0.00000
    228      37.6649      0.00000
    229      37.7758      0.00000
    230      38.1051      0.00000
    231      38.1828      0.00000
    232      38.2739      0.00000
    233      38.3307      0.00000
    234      38.5854      0.00000
    235      38.7147      0.00000
    236      38.8225      0.00000
    237      38.8604      0.00000
    238      39.0764      0.00000
    239      39.2661      0.00000
    240      39.3291      0.00000
    241      39.4172      0.00000
    242      39.4543      0.00000
    243      39.6271      0.00000
    244      39.7494      0.00000
    245      39.9203      0.00000
    246      40.0018      0.00000
    247      40.1856      0.00000
    248      40.4866      0.00000
    249      40.5633      0.00000
    250      40.7150      0.00000
    251      40.7316      0.00000
    252      41.0807      0.00000
    253      41.1189      0.00000
    254      41.2554      0.00000
    255      41.3786      0.00000
    256      41.4586      0.00000
    257      41.5326      0.00000
    258      41.5518      0.00000
    259      41.5889      0.00000
    260      41.5926      0.00000
    261      41.6457      0.00000
    262      41.6577      0.00000
    263      41.7051      0.00000
    264      41.7511      0.00000
    265      41.7837      0.00000
    266      41.8042      0.00000
    267      41.8503      0.00000
    268      41.8725      0.00000
    269      41.9026      0.00000
    270      41.9094      0.00000
    271      41.9266      0.00000
    272      41.9427      0.00000
    273      41.9882      0.00000
    274      42.0507      0.00000
    275      42.0831      0.00000
    276      42.1164      0.00000
    277      42.1435      0.00000
    278      42.1510      0.00000
    279      42.1676      0.00000
    280      42.1942      0.00000
    281      42.2486      0.00000
    282      42.2728      0.00000
    283      42.2921      0.00000
    284      42.3210      0.00000
    285      42.3768      0.00000
    286      42.4121      0.00000
    287      42.4542      0.00000
    288      42.5381      0.00000
    289      42.6078      0.00000
    290      42.6289      0.00000
    291      42.8628      0.00000
    292      42.9374      0.00000
    293      43.0706      0.00000
    294      43.1493      0.00000
    295      43.2806      0.00000
    296      43.6331      0.00000
    297      43.7973      0.00000
    298      43.8532      0.00000
    299      44.1607      0.00000
    300      44.1987      0.00000
    301      44.3495      0.00000
    302      44.4650      0.00000
    303      44.6777      0.00000
    304      44.8435      0.00000
    305      45.0787      0.00000
    306      45.1705      0.00000
    307      45.4147      0.00000
    308      45.5550      0.00000
    309      45.5694      0.00000
    310      45.8739      0.00000
    311      45.9124      0.00000
    312      46.0343      0.00000
    313      46.2166      0.00000
    314      46.3925      0.00000
    315      46.4922      0.00000
    316      46.5609      0.00000
    317      46.8244      0.00000
    318      47.0565      0.00000
    319      47.1109      0.00000
    320      47.1345      0.00000
    321      47.1546      0.00000
    322      47.2781      0.00000
    323      47.3612      0.00000
    324      47.4304      0.00000
    325      47.4585      0.00000
    326      47.5647      0.00000
    327      47.6552      0.00000
    328      47.6760      0.00000
    329      47.7057      0.00000
    330      47.7515      0.00000
    331      47.8615      0.00000
    332      47.9077      0.00000
    333      47.9336      0.00000
    334      48.0759      0.00000
    335      48.1207      0.00000
    336      48.1958      0.00000
    337      48.4222      0.00000
    338      48.4791      0.00000
    339      48.5564      0.00000
    340      48.5867      0.00000
    341      48.8255      0.00000
    342      48.9062      0.00000
    343      49.1897      0.00000
    344      49.2459      0.00000
    345      49.4446      0.00000
    346      49.5824      0.00000
    347      49.7836      0.00000
    348      50.1267      0.00000
    349      50.1949      0.00000
    350      50.3711      0.00000
    351      50.5628      0.00000
    352      50.6906      0.00000
    353      50.7365      0.00000
    354      50.9106      0.00000
    355      51.0256      0.00000
    356      51.1080      0.00000
    357      51.4069      0.00000
    358      51.5531      0.00000
    359      51.6569      0.00000
    360      51.8782      0.00000
    361      52.1098      0.00000
    362      52.2360      0.00000
    363      52.3732      0.00000
    364      52.5069      0.00000
    365      52.6398      0.00000
    366      52.7825      0.00000
    367      52.9261      0.00000
    368      53.1328      0.00000
    369      53.3300      0.00000
    370      53.3728      0.00000
    371      53.4817      0.00000
    372      53.6166      0.00000
    373      53.8643      0.00000
    374      53.8728      0.00000
    375      53.9506      0.00000
    376      54.0587      0.00000
    377      54.1806      0.00000
    378      54.3440      0.00000
    379      54.4931      0.00000
    380      54.5863      0.00000
    381      54.7016      0.00000
    382      54.8219      0.00000
    383      55.1049      0.00000
    384      55.3073      0.00000
    385      55.3760      0.00000
    386      55.4868      0.00000
    387      55.5412      0.00000
    388      55.6929      0.00000
    389      55.8664      0.00000
    390      55.9693      0.00000
    391      56.0913      0.00000
    392      56.2772      0.00000
    393      56.3799      0.00000
    394      56.6309      0.00000
    395      56.6369      0.00000
    396      56.7901      0.00000
    397      57.1622      0.00000
    398      57.2209      0.00000
    399      57.2764      0.00000
    400      57.4406      0.00000
    401      57.5027      0.00000
    402      57.7905      0.00000
    403      57.8597      0.00000
    404      57.9348      0.00000
    405      57.9737      0.00000
    406      58.1361      0.00000
    407      58.3002      0.00000
    408      58.4521      0.00000
    409      58.5543      0.00000
    410      58.8671      0.00000
    411      58.9012      0.00000
    412      59.0157      0.00000
    413      59.1260      0.00000
    414      59.2801      0.00000
    415      59.3817      0.00000
    416      59.5103      0.00000
    417      59.5450      0.00000
    418      59.6314      0.00000
    419      59.7956      0.00000
    420      59.9516      0.00000
    421      60.0712      0.00000
    422      60.2602      0.00000
    423      60.3293      0.00000
    424      60.4307      0.00000
    425      60.6188      0.00000
    426      60.7271      0.00000
    427      60.8044      0.00000
    428      61.1479      0.00000
    429      61.2056      0.00000
    430      61.3509      0.00000
    431      61.4629      0.00000
    432      61.5674      0.00000
    433      61.6915      0.00000
    434      61.7398      0.00000
    435      61.9419      0.00000
    436      62.0830      0.00000
    437      62.2009      0.00000
    438      62.3129      0.00000
    439      62.3793      0.00000
    440      62.6724      0.00000
    441      62.8002      0.00000
    442      62.9576      0.00000
    443      63.0341      0.00000
    444      63.2206      0.00000
    445      63.3944      0.00000
    446      63.4662      0.00000
    447      63.6475      0.00000
    448      63.8774      0.00000
    449      63.9116      0.00000
    450      63.9802      0.00000
    451      64.0593      0.00000
    452      64.1967      0.00000
    453      64.3390      0.00000
    454      64.3680      0.00000
    455      64.5127      0.00000
    456      64.6722      0.00000
    457      64.7106      0.00000
    458      64.8165      0.00000
    459      65.0012      0.00000
    460      65.2317      0.00000
    461      65.3036      0.00000
    462      65.4808      0.00000
    463      65.6681      0.00000
    464      65.7371      0.00000
    465      65.8975      0.00000
    466      66.0289      0.00000
    467      66.2101      0.00000
    468      66.3321      0.00000
    469      66.5106      0.00000
    470      66.6780      0.00000
    471      66.7563      0.00000
    472      66.9358      0.00000
    473      67.1405      0.00000
    474      67.1972      0.00000
    475      67.2676      0.00000
    476      67.4999      0.00000
    477      67.7632      0.00000
    478      68.0810      0.00000
    479      68.1746      0.00000
    480      68.6052      0.00000
    481      68.6670      0.00000
    482      68.7710      0.00000
    483      69.0654      0.00000
    484      69.4036      0.00000
    485      69.5714      0.00000
    486      69.5721      0.00000
    487      69.7273      0.00000
    488      70.0919      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
 -7.168   0.008   0.007  -0.027  -0.000  -7.395   0.008   0.007
  0.008  -7.177  -0.013  -0.005   0.025   0.008  -7.403  -0.013
  0.007  -0.013  -7.196   0.004  -0.005   0.007  -0.013  -7.423
 -0.027  -0.005   0.004  -7.185   0.001  -0.027  -0.005   0.004
 -0.000   0.025  -0.005   0.001  -7.177  -0.000   0.025  -0.005
 -7.395   0.008   0.007  -0.027  -0.000  -7.611   0.008   0.007
  0.008  -7.403  -0.013  -0.005   0.025   0.008  -7.619  -0.013
  0.007  -0.013  -7.423   0.004  -0.005   0.007  -0.013  -7.638
 -0.027  -0.005   0.004  -7.411   0.001  -0.026  -0.005   0.004
 -0.000   0.025  -0.005   0.001  -7.404  -0.000   0.024  -0.005
  0.004   0.019   0.010  -0.003   0.000   0.004   0.020   0.011
  0.008   0.038   0.021  -0.005   0.000   0.008   0.038   0.022
 -0.040   0.090  -0.001  -0.006  -0.027  -0.040   0.090  -0.000
 -0.006   0.041   0.128  -0.062  -0.001  -0.006   0.042   0.129
  0.015  -0.006   0.018   0.088  -0.052   0.015  -0.006   0.018
 -0.053   0.119  -0.001  -0.008  -0.035  -0.053   0.120  -0.001
 -0.008   0.052   0.167  -0.079  -0.001  -0.008   0.053   0.168
  0.020  -0.008   0.024   0.116  -0.067   0.020  -0.008   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.019  -0.352  -0.064   0.188  -0.105  -3.037   0.414   0.055  -0.238   0.087  -0.124  -0.002   0.078  -0.034   0.002   0.002
 -0.352   2.137  -0.198   0.401  -0.273   0.419  -3.178   0.182  -0.448   0.371  -0.041  -0.026  -0.185   0.015  -0.013  -0.005
 -0.064  -0.198   2.285  -0.011   0.035   0.063   0.188  -3.324   0.074  -0.061   0.007  -0.016   0.012  -0.042  -0.046  -0.005
  0.188   0.401  -0.011   2.273  -0.383  -0.226  -0.450   0.075  -3.255   0.511   0.277  -0.001  -0.013   0.045  -0.188   0.003
 -0.105  -0.273   0.035  -0.383   2.142   0.094   0.369  -0.059   0.517  -3.170   0.037  -0.003  -0.012  -0.007  -0.004   0.013
 -3.037   0.419   0.063  -0.226   0.094   5.037  -0.461  -0.138   0.229  -0.068   0.218   0.008  -0.052   0.034  -0.012  -0.014
  0.414  -3.178   0.188  -0.450   0.369  -0.461   5.253  -0.093   0.443  -0.455   0.088   0.055   0.216  -0.035   0.014   0.026
  0.055   0.182  -3.324   0.075  -0.059  -0.138  -0.093   5.288  -0.186   0.014  -0.123   0.035  -0.065   0.087   0.048   0.016
 -0.238  -0.448   0.074  -3.255   0.517   0.229   0.443  -0.186   5.145  -0.722  -0.477  -0.006   0.019  -0.039   0.187  -0.008
  0.087   0.371  -0.061   0.511  -3.170  -0.068  -0.455   0.014  -0.722   5.076  -0.073   0.005   0.013  -0.014  -0.021  -0.021
 -0.124  -0.041   0.007   0.277   0.037   0.218   0.088  -0.123  -0.477  -0.073   1.967  -0.082  -0.028  -0.007   0.039   0.009
 -0.002  -0.026  -0.016  -0.001  -0.003   0.008   0.055   0.035  -0.006   0.005  -0.082   0.006   0.002  -0.003   0.000   0.000
  0.078  -0.185   0.012  -0.013  -0.012  -0.052   0.216  -0.065   0.019   0.013  -0.028   0.002   0.286  -0.037  -0.010  -0.031
 -0.034   0.015  -0.042   0.045  -0.007   0.034  -0.035   0.087  -0.039  -0.014  -0.007  -0.003  -0.037   0.264   0.005   0.005
  0.002  -0.013  -0.046  -0.188  -0.004  -0.012   0.014   0.048   0.187  -0.021   0.039   0.000  -0.010   0.005   0.270   0.002
  0.002  -0.005  -0.005   0.003   0.013  -0.014   0.026   0.016  -0.008  -0.021   0.009   0.000  -0.031   0.005   0.002   0.004
  0.007  -0.022  -0.037   0.021   0.000  -0.010   0.045   0.071  -0.044   0.000   0.018   0.001   0.003  -0.026  -0.001   0.000
 -0.001   0.004   0.004  -0.003   0.019   0.003  -0.009  -0.002   0.025  -0.033  -0.018   0.000   0.002  -0.001  -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
 -----------------------------------------------------------------------------------------------
   -.351E+02 -.783E+02 0.519E+02   0.382E+02 0.768E+02 -.574E+02   -.211E+01 0.119E+01 0.263E+01   -.204E-01 -.115E-01 0.112E-01
   0.441E+02 -.702E+02 0.522E+02   -.430E+02 0.705E+02 -.539E+02   0.497E+00 0.647E+00 -.520E+00   0.228E-01 -.743E-02 0.107E-01
   0.314E+02 0.530E+02 -.701E+02   -.317E+02 -.553E+02 0.721E+02   -.717E+00 0.848E-01 -.724E+00   0.171E-01 0.988E-02 0.156E-01
   0.352E+02 0.943E+02 0.201E+02   -.371E+02 -.955E+02 -.170E+02   0.916E+00 0.222E+00 -.286E+01   0.188E-01 0.113E-01 -.127E-01
   0.570E+02 -.122E+03 -.669E+02   -.541E+02 0.127E+03 0.678E+02   -.185E+01 -.351E+01 0.409E+00   0.497E-01 0.707E-02 -.240E-01
   -.563E+00 0.983E+01 -.730E+02   -.921E+00 -.105E+02 0.746E+02   0.185E+01 0.123E+01 -.114E+01   -.257E-01 0.850E-02 0.287E-01
   0.541E+01 0.792E+00 0.790E+02   -.568E+01 0.566E+00 -.797E+02   0.109E+00 -.133E+01 0.252E+01   -.223E-02 0.340E-01 -.324E-01
   -.108E+03 0.169E+03 -.470E+02   0.109E+03 -.170E+03 0.473E+02   -.381E+00 0.951E+00 0.654E-01   -.499E-01 0.200E-01 -.108E-01
   0.526E+01 -.458E+02 -.289E+02   -.434E+01 0.451E+02 0.300E+02   0.408E+00 0.332E+00 0.187E+00   0.376E-02 -.872E-02 0.942E-02
   -.425E+02 0.689E+02 0.313E+02   0.428E+02 -.691E+02 -.312E+02   -.187E+00 -.898E+00 -.127E+01   -.198E-01 0.133E-01 0.485E-02
   0.202E+02 -.245E+02 0.408E+02   -.208E+02 0.241E+02 -.409E+02   -.246E+01 0.130E+00 -.802E-01   0.664E-02 -.159E-01 -.942E-02
   0.299E+02 0.672E+02 0.337E+02   -.292E+02 -.684E+02 -.372E+02   0.115E+01 -.355E+00 -.503E+00   0.205E-01 0.431E-02 -.377E-02
   -.576E+02 -.896E+02 -.375E+02   0.574E+02 0.907E+02 0.378E+02   0.344E+00 0.442E+00 -.674E+00   -.309E-01 -.128E-01 -.121E-01
   0.162E+01 -.357E+02 0.332E+02   -.243E+01 0.370E+02 -.307E+02   0.923E+00 0.957E+00 -.171E+01   -.354E-02 -.152E-01 -.779E-02
   0.312E+02 0.371E+02 -.656E+02   -.320E+02 -.367E+02 0.679E+02   0.624E+00 -.948E+00 0.413E+00   0.166E-01 -.255E-02 0.727E-02
   -.159E+02 -.333E+02 0.504E+02   0.135E+02 0.336E+02 -.493E+02   -.653E+00 -.120E+00 -.348E+00   -.985E-02 0.282E-02 0.624E-03
 -----------------------------------------------------------------------------------------------
   0.153E+01 0.934E+00 0.363E+01   -.711E-14 -.142E-13 0.213E-13   -.153E+01 -.978E+00 -.360E+01   -.657E-02 0.370E-01 -.245E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.68523      4.12389      6.40993         0.989643     -0.341788     -2.838724
      3.45839      3.05812      0.20878         1.699536      0.994724     -2.200088
      2.39704      1.35191      4.80305        -1.009389     -2.272062      1.255334
      3.09377      0.81494      2.31519        -0.905012     -0.953218      0.216871
      3.20895      3.07517      3.27377         1.140677      2.044993      1.367674
      5.53194      1.64031      5.03781         0.339847      0.602468      0.510849
      5.40629      1.83814      1.63124        -0.161946      0.060649      1.794178
      0.42428      0.35456      3.10513         0.614917     -0.350197      0.334177
      1.72212      4.45160      5.14865         1.329556     -0.294012      1.217275
      0.47598      6.43385      0.15630         0.097804     -1.070434     -1.142749
      2.00648      4.84125      1.93069        -3.042735     -0.212946     -0.188112
      3.54133      0.02726      0.19096         1.913220     -1.510842     -4.069555
      6.42452      3.49481      3.46585         0.119875      1.472070     -0.371652
      4.98644      4.88906      1.97641         0.100220      2.183399      0.701926
      4.33672      5.66194      4.15437        -0.180651     -0.545846      2.737849
      1.37736      2.38157      0.87623        -3.047372      0.185675      0.675942
 -----------------------------------------------------------------------------------
    total drift:                               -0.001808     -0.007369      0.001196


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.39879521 eV

  energy  without entropy=     -175.41460111  energy(sigma->0) =     -175.40406384
 
 d Force =-0.1599920E-01[-0.329E-01, 0.920E-03]  d Energy =-0.1577827E-01-0.221E-03
 d Force = 0.2893398E+00[ 0.746E-01, 0.504E+00]  d Ewald  = 0.2892749E+00 0.649E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.398795  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.684319 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= 1.996 BETA=-1.002
     LOOP+:  cpu time    3.97: real time    3.99


----------------------------------------- Iteration   28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.25: 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) : 0.2157564E-01  (-0.3459030E-03)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2750664 magnetization 

 Broyden mixing:
  rms(total) = 0.11803E-01    rms(broyden)= 0.11741E-01
  rms(prec ) = 0.17553E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.45660068
  -Hartree energ DENC   =     -1005.21157769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02201152
  PAW double counting   =     15373.76970026   -14521.66616783
  entropy T*S    EENTRO =         0.01147631
  eigenvalues    EBANDS =      -260.13317928
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.37722996 eV

  energy without entropy =     -175.38870628  energy(sigma->0) =     -175.38105540


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




----------------------------------------- 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    0.68: real time    0.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6139251E-03  (-0.7809897E-03)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2749036 magnetization 

 Broyden mixing:
  rms(total) = 0.98639E-02    rms(broyden)= 0.98565E-02
  rms(prec ) = 0.14157E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7080
  0.7080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.45660068
  -Hartree energ DENC   =     -1005.26581306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01926260
  PAW double counting   =     15372.14217721   -14520.02830706
  entropy T*S    EENTRO =         0.01177623
  eigenvalues    EBANDS =      -260.09294440
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.37784389 eV

  energy without entropy =     -175.38962012  energy(sigma->0) =     -175.38176930


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




----------------------------------------- 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    0.36: 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    0.66: real time    0.67

 eigenvalue-minimisations  :   934
 total energy-change (2. order) : 0.7014022E-04  (-0.1914725E-04)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2749036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6471.45660068
  -Hartree energ DENC   =     -1005.26146640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01913122
  PAW double counting   =     15371.46078677   -14519.34481349
  entropy T*S    EENTRO =         0.01171234
  eigenvalues    EBANDS =      -260.09939154
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.37777375 eV

  energy without entropy =     -175.38948609  energy(sigma->0) =     -175.38167786


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




 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 -36.3147       2 -36.7973       3 -36.5072       4 -36.3662       5 -33.8049
       6 -34.1645       7 -33.7008       8 -33.7881       9 -34.8374      10 -34.7813
      11 -34.7323      12 -34.6431      13 -38.7748      14 -38.7786      15 -38.7334
      16 -38.8074
 
 
 
 E-fermi :   6.7637     XC(G=0): -12.6447     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7951      2.00000
      2     -24.6484      2.00000
      3     -24.5672      2.00000
      4     -24.4120      2.00000
      5     -24.3466      2.00000
      6     -24.2858      2.00000
      7     -24.2189      2.00000
      8     -24.1925      2.00000
      9     -24.0695      2.00000
     10     -24.0471      2.00000
     11     -23.9362      2.00000
     12     -23.5120      2.00000
     13      -1.3836      2.00000
     14       1.0807      2.00000
     15       1.3478      2.00000
     16       1.5290      2.00000
     17       1.6463      2.00000
     18       1.7285      2.00000
     19       1.9222      2.00000
     20       2.0308      2.00000
     21       2.1551      2.00000
     22       2.1912      2.00000
     23       2.3061      2.00000
     24       2.5344      2.00000
     25       2.6940      2.00000
     26       2.7543      2.00000
     27       2.8041      2.00000
     28       2.9710      2.00000
     29       3.1550      2.00000
     30       3.2857      2.00000
     31       3.3671      2.00000
     32       3.5607      2.00000
     33       3.6012      2.00000
     34       3.6864      2.00000
     35       3.7429      2.00000
     36       3.8983      2.00000
     37       3.9320      2.00000
     38       4.1993      2.00000
     39       4.2273      2.00000
     40       4.2905      2.00000
     41       4.4420      2.00000
     42       4.5701      2.00000
     43       4.6693      2.00000
     44       4.7860      2.00000
     45       4.8484      2.00000
     46       5.0443      2.00000
     47       5.1688      2.00000
     48       5.2537      2.00000
     49       5.3526      2.00000
     50       5.5687      2.00000
     51       5.5755      2.00000
     52       5.7743      2.00000
     53       5.8754      2.00000
     54       6.1160      2.00000
     55       6.2211      2.00000
     56       6.4592      2.00208
     57       6.8605      0.01874
     58       7.0077     -0.01486
     59       7.0381     -0.00597
     60       7.2785     -0.00000
     61       7.3730     -0.00000
     62       7.6118     -0.00000
     63       7.7128     -0.00000
     64       7.7852     -0.00000
     65       7.9062     -0.00000
     66       7.9755     -0.00000
     67       8.1307     -0.00000
     68       8.2364     -0.00000
     69       8.4468     -0.00000
     70       8.5291     -0.00000
     71       8.5753     -0.00000
     72       8.6992     -0.00000
     73       8.7995     -0.00000
     74       8.9403     -0.00000
     75       9.0836     -0.00000
     76       9.2213     -0.00000
     77       9.3757     -0.00000
     78       9.4811     -0.00000
     79       9.5008     -0.00000
     80       9.6236     -0.00000
     81       9.7038     -0.00000
     82       9.8420     -0.00000
     83      10.0342     -0.00000
     84      10.1668      0.00000
     85      10.2553      0.00000
     86      10.3861      0.00000
     87      10.4536      0.00000
     88      10.5034      0.00000
     89      10.7432      0.00000
     90      10.7628      0.00000
     91      10.8519      0.00000
     92      11.0829      0.00000
     93      11.1085      0.00000
     94      11.1741      0.00000
     95      11.2890      0.00000
     96      11.3725      0.00000
     97      11.5591      0.00000
     98      11.6660      0.00000
     99      11.8069      0.00000
    100      12.0680      0.00000
    101      12.1865      0.00000
    102      12.4730      0.00000
    103      12.5560      0.00000
    104      12.8814      0.00000
    105      13.1560      0.00000
    106      14.9006      0.00000
    107      15.2424      0.00000
    108      15.7357      0.00000
    109      15.8707      0.00000
    110      16.3573      0.00000
    111      16.6881      0.00000
    112      16.9768      0.00000
    113      17.1877      0.00000
    114      17.4924      0.00000
    115      17.6249      0.00000
    116      17.9917      0.00000
    117      18.0951      0.00000
    118      18.3482      0.00000
    119      18.8531      0.00000
    120      19.0673      0.00000
    121      19.1351      0.00000
    122      19.4076      0.00000
    123      19.5762      0.00000
    124      19.8140      0.00000
    125      20.1652      0.00000
    126      20.2446      0.00000
    127      20.2873      0.00000
    128      20.4071      0.00000
    129      20.5127      0.00000
    130      20.6524      0.00000
    131      20.7940      0.00000
    132      20.9422      0.00000
    133      21.2198      0.00000
    134      21.5089      0.00000
    135      21.7069      0.00000
    136      21.7497      0.00000
    137      21.8615      0.00000
    138      22.1145      0.00000
    139      22.2385      0.00000
    140      22.5613      0.00000
    141      22.8300      0.00000
    142      23.0334      0.00000
    143      23.1087      0.00000
    144      23.2223      0.00000
    145      23.3078      0.00000
    146      23.6607      0.00000
    147      23.8344      0.00000
    148      23.9162      0.00000
    149      24.2010      0.00000
    150      24.4597      0.00000
    151      24.6572      0.00000
    152      24.7211      0.00000
    153      24.8739      0.00000
    154      25.1335      0.00000
    155      25.2045      0.00000
    156      25.5972      0.00000
    157      25.7082      0.00000
    158      25.7653      0.00000
    159      26.1043      0.00000
    160      26.3813      0.00000
    161      26.6397      0.00000
    162      26.8557      0.00000
    163      27.0130      0.00000
    164      27.1532      0.00000
    165      27.3456      0.00000
    166      27.6304      0.00000
    167      28.0119      0.00000
    168      28.0596      0.00000
    169      28.1507      0.00000
    170      28.3312      0.00000
    171      28.4151      0.00000
    172      28.7060      0.00000
    173      28.8858      0.00000
    174      29.1018      0.00000
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    271      41.9273      0.00000
    272      41.9464      0.00000
    273      41.9944      0.00000
    274      42.0567      0.00000
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    276      42.1150      0.00000
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    300      44.2124      0.00000
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    334      48.0637      0.00000
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    336      48.2024      0.00000
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    341      48.8232      0.00000
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    400      57.4554      0.00000
    401      57.5037      0.00000
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    417      59.5227      0.00000
    418      59.6236      0.00000
    419      59.7922      0.00000
    420      59.9778      0.00000
    421      60.0944      0.00000
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    423      60.3100      0.00000
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    426      60.7426      0.00000
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    428      61.1369      0.00000
    429      61.1997      0.00000
    430      61.3673      0.00000
    431      61.4611      0.00000
    432      61.5774      0.00000
    433      61.6416      0.00000
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    435      61.9409      0.00000
    436      62.0828      0.00000
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    439      62.4136      0.00000
    440      62.6951      0.00000
    441      62.7974      0.00000
    442      62.9653      0.00000
    443      63.0283      0.00000
    444      63.2227      0.00000
    445      63.3944      0.00000
    446      63.4865      0.00000
    447      63.6575      0.00000
    448      63.8761      0.00000
    449      63.8911      0.00000
    450      63.9904      0.00000
    451      64.0641      0.00000
    452      64.1759      0.00000
    453      64.3413      0.00000
    454      64.3762      0.00000
    455      64.5329      0.00000
    456      64.6584      0.00000
    457      64.7214      0.00000
    458      64.8036      0.00000
    459      65.0249      0.00000
    460      65.2374      0.00000
    461      65.2819      0.00000
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    469      66.4883      0.00000
    470      66.7020      0.00000
    471      66.7502      0.00000
    472      66.9289      0.00000
    473      67.1192      0.00000
    474      67.2000      0.00000
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    476      67.5381      0.00000
    477      67.7530      0.00000
    478      68.0825      0.00000
    479      68.1803      0.00000
    480      68.6345      0.00000
    481      68.6659      0.00000
    482      68.7746      0.00000
    483      69.0872      0.00000
    484      69.3640      0.00000
    485      69.5498      0.00000
    486      69.6307      0.00000
    487      69.7071      0.00000
    488      70.0304      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
 -7.167   0.009   0.007  -0.027  -0.000  -7.394   0.009   0.007
  0.009  -7.178  -0.014  -0.005   0.026   0.009  -7.404  -0.014
  0.007  -0.014  -7.198   0.005  -0.004   0.007  -0.014  -7.425
 -0.027  -0.005   0.005  -7.186   0.002  -0.027  -0.005   0.005
 -0.000   0.026  -0.004   0.002  -7.176  -0.000   0.025  -0.004
 -7.394   0.009   0.007  -0.027  -0.000  -7.610   0.009   0.007
  0.009  -7.404  -0.014  -0.005   0.025   0.009  -7.620  -0.014
  0.007  -0.014  -7.425   0.005  -0.004   0.007  -0.014  -7.640
 -0.027  -0.005   0.005  -7.413   0.002  -0.027  -0.005   0.005
 -0.000   0.025  -0.004   0.002  -7.402  -0.000   0.025  -0.004
  0.004   0.020   0.012  -0.004   0.001   0.004   0.020   0.012
  0.008   0.039   0.024  -0.006   0.001   0.008   0.040   0.024
 -0.042   0.096  -0.001  -0.007  -0.030  -0.042   0.097  -0.001
 -0.007   0.046   0.137  -0.065  -0.001  -0.007   0.047   0.138
  0.018  -0.007   0.018   0.093  -0.054   0.018  -0.007   0.018
 -0.056   0.127  -0.003  -0.008  -0.039  -0.056   0.128  -0.002
 -0.008   0.059   0.178  -0.083  -0.002  -0.009   0.060   0.180
  0.024  -0.008   0.024   0.124  -0.069   0.024  -0.009   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.030  -0.351  -0.046   0.192  -0.102  -3.056   0.412   0.033  -0.248   0.083  -0.131  -0.001   0.081  -0.038  -0.002   0.002
 -0.351   2.166  -0.226   0.430  -0.295   0.419  -3.212   0.218  -0.483   0.402  -0.040  -0.027  -0.190   0.018  -0.016  -0.007
 -0.046  -0.226   2.297   0.018   0.034   0.041   0.225  -3.341   0.038  -0.060   0.024  -0.020   0.020  -0.040  -0.055  -0.005
  0.192   0.430   0.018   2.294  -0.401  -0.235  -0.485   0.039  -3.286   0.535   0.267  -0.000  -0.016   0.037  -0.191   0.004
 -0.102  -0.295   0.034  -0.401   2.163   0.090   0.400  -0.059   0.543  -3.194   0.033  -0.003  -0.008  -0.006  -0.001   0.014
 -3.056   0.419   0.041  -0.235   0.090   5.063  -0.465  -0.110   0.249  -0.064   0.227   0.007  -0.054   0.038  -0.006  -0.015
  0.412  -3.212   0.225  -0.485   0.400  -0.465   5.296  -0.135   0.484  -0.492   0.090   0.059   0.220  -0.040   0.019   0.030
  0.033   0.218  -3.341   0.039  -0.059  -0.110  -0.135   5.316  -0.143   0.017  -0.143   0.040  -0.074   0.085   0.057   0.017
 -0.248  -0.483   0.038  -3.286   0.543   0.249   0.484  -0.143   5.189  -0.752  -0.471  -0.008   0.023  -0.030   0.190  -0.009
  0.083   0.402  -0.060   0.535  -3.194  -0.064  -0.492   0.017  -0.752   5.102  -0.074   0.006   0.007  -0.014  -0.025  -0.022
 -0.131  -0.040   0.024   0.267   0.033   0.227   0.090  -0.143  -0.471  -0.074   1.956  -0.082  -0.026  -0.008   0.038   0.010
 -0.001  -0.027  -0.020  -0.000  -0.003   0.007   0.059   0.040  -0.008   0.006  -0.082   0.006   0.002  -0.003   0.000   0.000
  0.081  -0.190   0.020  -0.016  -0.008  -0.054   0.220  -0.074   0.023   0.007  -0.026   0.002   0.286  -0.037  -0.009  -0.031
 -0.038   0.018  -0.040   0.037  -0.006   0.038  -0.040   0.085  -0.030  -0.014  -0.008  -0.003  -0.037   0.260   0.006   0.005
 -0.002  -0.016  -0.055  -0.191  -0.001  -0.006   0.019   0.057   0.190  -0.025   0.038   0.000  -0.009   0.006   0.271   0.002
  0.002  -0.007  -0.005   0.004   0.014  -0.015   0.030   0.017  -0.009  -0.022   0.010   0.000  -0.031   0.005   0.002   0.004
  0.008  -0.024  -0.041   0.023   0.000  -0.012   0.050   0.078  -0.048  -0.000   0.018   0.001   0.003  -0.026  -0.001   0.001
 -0.002   0.004   0.005  -0.004   0.019   0.004  -0.010  -0.003   0.028  -0.033  -0.018   0.000   0.002  -0.001  -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
 -----------------------------------------------------------------------------------------------
   -.356E+02 -.763E+02 0.549E+02   0.388E+02 0.745E+02 -.608E+02   -.212E+01 0.119E+01 0.281E+01   -.220E-01 -.865E-02 0.859E-02
   0.426E+02 -.701E+02 0.531E+02   -.412E+02 0.705E+02 -.548E+02   0.479E+00 0.611E+00 -.420E+00   -.159E-02 -.642E-02 0.174E-01
   0.320E+02 0.519E+02 -.682E+02   -.322E+02 -.541E+02 0.700E+02   -.678E+00 -.619E-01 -.798E+00   0.100E-01 0.546E-02 -.130E-02
   0.328E+02 0.946E+02 0.195E+02   -.345E+02 -.958E+02 -.166E+02   0.985E+00 0.192E+00 -.264E+01   0.385E-02 0.481E-02 -.136E-01
   0.565E+02 -.121E+03 -.697E+02   -.535E+02 0.127E+03 0.711E+02   -.178E+01 -.333E+01 0.285E+00   0.876E-02 -.187E-01 -.235E-01
   -.298E+01 0.107E+02 -.715E+02   0.169E+01 -.113E+02 0.730E+02   0.177E+01 0.129E+01 -.103E+01   -.233E-01 -.156E-02 -.107E-01
   0.687E+01 0.632E+00 0.809E+02   -.721E+01 0.868E+00 -.820E+02   0.131E+00 -.134E+01 0.257E+01   -.510E-01 -.925E-02 -.106E-01
   -.106E+03 0.168E+03 -.532E+02   0.107E+03 -.169E+03 0.539E+02   -.415E+00 0.859E+00 -.307E-01   0.584E-02 -.250E-02 -.137E-01
   0.616E+01 -.455E+02 -.284E+02   -.526E+01 0.449E+02 0.293E+02   0.373E+00 0.342E+00 0.208E+00   0.160E-01 0.449E-03 0.166E-02
   -.414E+02 0.678E+02 0.343E+02   0.417E+02 -.680E+02 -.342E+02   -.227E+00 -.857E+00 -.133E+01   0.716E-02 0.631E-03 0.106E-01
   0.198E+02 -.239E+02 0.408E+02   -.204E+02 0.236E+02 -.409E+02   -.245E+01 0.102E+00 -.213E+00   0.135E-01 0.615E-02 -.582E-02
   0.290E+02 0.664E+02 0.329E+02   -.283E+02 -.675E+02 -.364E+02   0.115E+01 -.200E+00 -.537E+00   -.437E-02 0.420E-02 0.162E-01
   -.574E+02 -.894E+02 -.401E+02   0.572E+02 0.904E+02 0.405E+02   0.364E+00 0.432E+00 -.591E+00   -.774E-03 -.165E-02 -.563E-02
   0.238E+01 -.365E+02 0.312E+02   -.333E+01 0.379E+02 -.283E+02   0.850E+00 0.924E+00 -.193E+01   -.178E-01 0.293E-02 -.107E-02
   0.300E+02 0.378E+02 -.648E+02   -.308E+02 -.375E+02 0.670E+02   0.635E+00 -.979E+00 0.417E+00   -.827E-02 0.578E-02 -.757E-02
   -.132E+02 -.339E+02 0.520E+02   0.105E+02 0.341E+02 -.509E+02   -.718E+00 -.363E-01 -.379E+00   0.322E-01 -.287E-02 0.604E-02
 -----------------------------------------------------------------------------------------------
   0.168E+01 0.875E+00 0.365E+01   0.462E-13 0.142E-12 0.711E-14   -.166E+01 -.860E+00 -.361E+01   -.318E-01 -.211E-01 -.329E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.68208      4.12926      6.42059         1.098260     -0.543203     -3.066488
      3.45392      3.05555      0.20558         1.882746      0.989127     -2.120695
      2.39337      1.35782      4.81198        -0.916470     -2.289810      1.013234
      3.08430      0.81902      2.31410        -0.716710     -1.079891      0.271749
      3.20939      3.08099      3.26359         1.212271      1.881656      1.642087
      5.52498      1.64021      5.04297         0.453906      0.646254      0.434606
      5.40422      1.83642      1.64222        -0.257653      0.150683      1.519864
      0.43221      0.35586      3.08968         0.473572     -0.384708      0.645355
      1.72229      4.45050      5.14945         1.288470     -0.287715      1.168183
      0.48119      6.43022      0.16309         0.054077     -0.995659     -1.225970
      2.00622      4.84323      1.93561        -3.038291     -0.183168     -0.344178
      3.53721      0.01580      0.18323         1.865642     -1.302006     -3.971835
      6.42224      3.49588      3.46285         0.167830      1.412507     -0.213639
      4.99411      4.88930      1.96855        -0.117202      2.348693      0.924638
      4.33442      5.66913      4.15340        -0.136497     -0.612962      2.620248
      1.38445      2.37773      0.88011        -3.317414      0.244130      0.708409
 -----------------------------------------------------------------------------------
    total drift:                               -0.003463     -0.006070      0.005568


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.37777375 eV

  energy  without entropy=     -175.38948609  energy(sigma->0) =     -175.38167786
 
 d Force =-0.2116772E-01[-0.387E-01,-0.366E-02]  d Energy =-0.2102146E-01-0.146E-03
 d Force = 0.4193984E+00[ 0.210E+00, 0.629E+00]  d Ewald  = 0.4192705E+00 0.128E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.377774  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.663297 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= 1.998 BETA=-1.005
     LOOP+:  cpu time    3.38: real time    3.40


----------------------------------------- Iteration   29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.24: 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  :  1552
 total energy-change (2. order) : 0.2674977E-01  (-0.1927846E-03)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2787935 magnetization 

 Broyden mixing:
  rms(total) = 0.10498E-01    rms(broyden)= 0.10486E-01
  rms(prec ) = 0.13749E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.01777419
  -Hartree energ DENC   =     -1004.57787322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03213188
  PAW double counting   =     15375.17585660   -14523.04300357
  entropy T*S    EENTRO =         0.00969204
  eigenvalues    EBANDS =      -260.19699037
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.35109412 eV

  energy without entropy =     -175.36078616  energy(sigma->0) =     -175.35432480


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




----------------------------------------- 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    0.37: 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) :-0.5526141E-03  (-0.6285386E-03)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2778511 magnetization 

 Broyden mixing:
  rms(total) = 0.75937E-02    rms(broyden)= 0.75909E-02
  rms(prec ) = 0.11154E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1362
  1.1362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.01777419
  -Hartree energ DENC   =     -1004.61968808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03058676
  PAW double counting   =     15377.15587257   -14525.02233040
  entropy T*S    EENTRO =         0.00977251
  eigenvalues    EBANDS =      -260.15804284
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.35164673 eV

  energy without entropy =     -175.36141924  energy(sigma->0) =     -175.35490423


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




----------------------------------------- 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    0.35: 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  :   909
 total energy-change (2. order) : 0.3029577E-04  (-0.1551757E-04)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2778511 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.01777419
  -Hartree energ DENC   =     -1004.59440931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03051998
  PAW double counting   =     15377.80966163   -14525.67534052
  entropy T*S    EENTRO =         0.00975584
  eigenvalues    EBANDS =      -260.18412039
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.35161644 eV

  energy without entropy =     -175.36137228  energy(sigma->0) =     -175.35486838


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




 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 -36.3072       2 -36.7977       3 -36.5047       4 -36.3669       5 -33.7957
       6 -34.1797       7 -33.7017       8 -33.7743       9 -34.8440      10 -34.7768
      11 -34.7085      12 -34.6330      13 -38.7724      14 -38.7736      15 -38.7391
      16 -38.8173
 
 
 
 E-fermi :   6.7575     XC(G=0): -12.6436     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7899      2.00000
      2     -24.6541      2.00000
      3     -24.5748      2.00000
      4     -24.4168      2.00000
      5     -24.3373      2.00000
      6     -24.2816      2.00000
      7     -24.2180      2.00000
      8     -24.1881      2.00000
      9     -24.0596      2.00000
     10     -24.0369      2.00000
     11     -23.9532      2.00000
     12     -23.4919      2.00000
     13      -1.3845      2.00000
     14       1.0812      2.00000
     15       1.3397      2.00000
     16       1.5229      2.00000
     17       1.6448      2.00000
     18       1.7199      2.00000
     19       1.9102      2.00000
     20       2.0230      2.00000
     21       2.1520      2.00000
     22       2.1789      2.00000
     23       2.3001      2.00000
     24       2.5272      2.00000
     25       2.6935      2.00000
     26       2.7641      2.00000
     27       2.8002      2.00000
     28       2.9658      2.00000
     29       3.1603      2.00000
     30       3.2816      2.00000
     31       3.3601      2.00000
     32       3.5586      2.00000
     33       3.6023      2.00000
     34       3.6806      2.00000
     35       3.7470      2.00000
     36       3.8917      2.00000
     37       3.9389      2.00000
     38       4.1876      2.00000
     39       4.2355      2.00000
     40       4.2966      2.00000
     41       4.4404      2.00000
     42       4.5796      2.00000
     43       4.6705      2.00000
     44       4.7806      2.00000
     45       4.8604      2.00000
     46       5.0411      2.00000
     47       5.1651      2.00000
     48       5.2566      2.00000
     49       5.3488      2.00000
     50       5.5753      2.00000
     51       5.5910      2.00000
     52       5.7713      2.00000
     53       5.9020      2.00000
     54       6.1042      2.00000
     55       6.2089      2.00000
     56       6.4358      2.00106
     57       6.8563      0.01088
     58       7.0136     -0.01056
     59       7.0728     -0.00138
     60       7.2917     -0.00000
     61       7.3777     -0.00000
     62       7.6034     -0.00000
     63       7.7174     -0.00000
     64       7.7836     -0.00000
     65       7.9155     -0.00000
     66       7.9746     -0.00000
     67       8.1316     -0.00000
     68       8.2387     -0.00000
     69       8.4389     -0.00000
     70       8.5281     -0.00000
     71       8.5706     -0.00000
     72       8.6912     -0.00000
     73       8.8065     -0.00000
     74       8.9365     -0.00000
     75       9.0803     -0.00000
     76       9.2102     -0.00000
     77       9.3794     -0.00000
     78       9.4796     -0.00000
     79       9.5014     -0.00000
     80       9.6277     -0.00000
     81       9.7168     -0.00000
     82       9.8516     -0.00000
     83      10.0470     -0.00000
     84      10.1537      0.00000
     85      10.2601      0.00000
     86      10.3953      0.00000
     87      10.4550      0.00000
     88      10.4974      0.00000
     89      10.7375      0.00000
     90      10.7531      0.00000
     91      10.8732      0.00000
     92      11.0846      0.00000
     93      11.1062      0.00000
     94      11.1819      0.00000
     95      11.2733      0.00000
     96      11.3788      0.00000
     97      11.5766      0.00000
     98      11.6742      0.00000
     99      11.8260      0.00000
    100      12.0518      0.00000
    101      12.1832      0.00000
    102      12.4614      0.00000
    103      12.5579      0.00000
    104      12.8827      0.00000
    105      13.1546      0.00000
    106      14.8906      0.00000
    107      15.2514      0.00000
    108      15.7450      0.00000
    109      15.8971      0.00000
    110      16.3639      0.00000
    111      16.6737      0.00000
    112      16.9862      0.00000
    113      17.1609      0.00000
    114      17.4804      0.00000
    115      17.6353      0.00000
    116      18.0060      0.00000
    117      18.1121      0.00000
    118      18.3437      0.00000
    119      18.8332      0.00000
    120      19.0675      0.00000
    121      19.1235      0.00000
    122      19.4067      0.00000
    123      19.5655      0.00000
    124      19.8380      0.00000
    125      20.1575      0.00000
    126      20.2495      0.00000
    127      20.3167      0.00000
    128      20.4109      0.00000
    129      20.4879      0.00000
    130      20.6648      0.00000
    131      20.8124      0.00000
    132      20.9694      0.00000
    133      21.2377      0.00000
    134      21.5260      0.00000
    135      21.6856      0.00000
    136      21.7447      0.00000
    137      21.8836      0.00000
    138      22.1159      0.00000
    139      22.2429      0.00000
    140      22.5847      0.00000
    141      22.8301      0.00000
    142      23.0100      0.00000
    143      23.1095      0.00000
    144      23.2623      0.00000
    145      23.3149      0.00000
    146      23.6367      0.00000
    147      23.8281      0.00000
    148      23.9099      0.00000
    149      24.1881      0.00000
    150      24.4561      0.00000
    151      24.6393      0.00000
    152      24.7238      0.00000
    153      24.8923      0.00000
    154      25.1079      0.00000
    155      25.2215      0.00000
    156      25.6047      0.00000
    157      25.7081      0.00000
    158      25.7942      0.00000
    159      26.0798      0.00000
    160      26.3942      0.00000
    161      26.6435      0.00000
    162      26.8469      0.00000
    163      27.0246      0.00000
    164      27.1361      0.00000
    165      27.3570      0.00000
    166      27.6322      0.00000
    167      28.0211      0.00000
    168      28.0725      0.00000
    169      28.1427      0.00000
    170      28.3610      0.00000
    171      28.4326      0.00000
    172      28.7044      0.00000
    173      28.8998      0.00000
    174      29.1062      0.00000
    175      29.4498      0.00000
    176      29.4886      0.00000
    177      29.6981      0.00000
    178      29.7831      0.00000
    179      30.1674      0.00000
    180      30.3633      0.00000
    181      30.4048      0.00000
    182      30.5013      0.00000
    183      30.7614      0.00000
    184      31.1063      0.00000
    185      31.3374      0.00000
    186      31.4144      0.00000
    187      31.7220      0.00000
    188      31.9573      0.00000
    189      32.1239      0.00000
    190      32.2554      0.00000
    191      32.4534      0.00000
    192      32.4973      0.00000
    193      32.6123      0.00000
    194      32.8233      0.00000
    195      32.9829      0.00000
    196      33.1848      0.00000
    197      33.3705      0.00000
    198      33.4013      0.00000
    199      33.4533      0.00000
    200      33.7779      0.00000
    201      33.8381      0.00000
    202      34.0420      0.00000
    203      34.1013      0.00000
    204      34.3003      0.00000
    205      34.3074      0.00000
    206      34.4423      0.00000
    207      34.4849      0.00000
    208      34.6388      0.00000
    209      34.6728      0.00000
    210      34.7934      0.00000
    211      34.8557      0.00000
    212      34.9397      0.00000
    213      35.1723      0.00000
    214      35.3825      0.00000
    215      35.5526      0.00000
    216      35.6410      0.00000
    217      35.9858      0.00000
    218      36.2553      0.00000
    219      36.3732      0.00000
    220      36.5320      0.00000
    221      36.6527      0.00000
    222      36.7167      0.00000
    223      36.9504      0.00000
    224      37.0460      0.00000
    225      37.2329      0.00000
    226      37.3500      0.00000
    227      37.5188      0.00000
    228      37.7032      0.00000
    229      37.7484      0.00000
    230      38.1294      0.00000
    231      38.2026      0.00000
    232      38.2547      0.00000
    233      38.3560      0.00000
    234      38.5254      0.00000
    235      38.7359      0.00000
    236      38.7855      0.00000
    237      38.8552      0.00000
    238      39.0479      0.00000
    239      39.2514      0.00000
    240      39.3235      0.00000
    241      39.3726      0.00000
    242      39.4908      0.00000
    243      39.6577      0.00000
    244      39.7197      0.00000
    245      39.9052      0.00000
    246      39.9617      0.00000
    247      40.2049      0.00000
    248      40.5126      0.00000
    249      40.5492      0.00000
    250      40.7111      0.00000
    251      40.7874      0.00000
    252      41.0422      0.00000
    253      41.0827      0.00000
    254      41.2718      0.00000
    255      41.4102      0.00000
    256      41.4429      0.00000
    257      41.5337      0.00000
    258      41.5494      0.00000
    259      41.5868      0.00000
    260      41.5942      0.00000
    261      41.6375      0.00000
    262      41.6720      0.00000
    263      41.6942      0.00000
    264      41.7466      0.00000
    265      41.7795      0.00000
    266      41.7924      0.00000
    267      41.8482      0.00000
    268      41.8697      0.00000
    269      41.8911      0.00000
    270      41.9047      0.00000
    271      41.9307      0.00000
    272      41.9499      0.00000
    273      42.0022      0.00000
    274      42.0639      0.00000
    275      42.0858      0.00000
    276      42.1115      0.00000
    277      42.1437      0.00000
    278      42.1705      0.00000
    279      42.1820      0.00000
    280      42.2129      0.00000
    281      42.2372      0.00000
    282      42.2916      0.00000
    283      42.3019      0.00000
    284      42.3377      0.00000
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    286      42.3926      0.00000
    287      42.4710      0.00000
    288      42.5270      0.00000
    289      42.6249      0.00000
    290      42.6387      0.00000
    291      42.8492      0.00000
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    293      43.0294      0.00000
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    299      44.1562      0.00000
    300      44.2274      0.00000
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    306      45.1374      0.00000
    307      45.4244      0.00000
    308      45.5271      0.00000
    309      45.5479      0.00000
    310      45.8708      0.00000
    311      45.9047      0.00000
    312      46.0668      0.00000
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    316      46.5246      0.00000
    317      46.7688      0.00000
    318      47.0529      0.00000
    319      47.1164      0.00000
    320      47.1232      0.00000
    321      47.1615      0.00000
    322      47.2915      0.00000
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    327      47.6691      0.00000
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    329      47.7199      0.00000
    330      47.7441      0.00000
    331      47.8561      0.00000
    332      47.9069      0.00000
    333      47.9215      0.00000
    334      48.0547      0.00000
    335      48.1383      0.00000
    336      48.2143      0.00000
    337      48.4227      0.00000
    338      48.4730      0.00000
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    342      48.9325      0.00000
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    417      59.5009      0.00000
    418      59.6086      0.00000
    419      59.7919      0.00000
    420      60.0027      0.00000
    421      60.1116      0.00000
    422      60.2456      0.00000
    423      60.2856      0.00000
    424      60.4256      0.00000
    425      60.6134      0.00000
    426      60.7589      0.00000
    427      60.7866      0.00000
    428      61.1181      0.00000
    429      61.2133      0.00000
    430      61.3879      0.00000
    431      61.4511      0.00000
    432      61.5661      0.00000
    433      61.6178      0.00000
    434      61.7288      0.00000
    435      61.9437      0.00000
    436      62.0831      0.00000
    437      62.2040      0.00000
    438      62.3133      0.00000
    439      62.4450      0.00000
    440      62.7074      0.00000
    441      62.7965      0.00000
    442      62.9662      0.00000
    443      63.0309      0.00000
    444      63.2187      0.00000
    445      63.3974      0.00000
    446      63.5147      0.00000
    447      63.6666      0.00000
    448      63.8543      0.00000
    449      63.8808      0.00000
    450      64.0041      0.00000
    451      64.0727      0.00000
    452      64.1621      0.00000
    453      64.3338      0.00000
    454      64.3998      0.00000
    455      64.5539      0.00000
    456      64.6432      0.00000
    457      64.7330      0.00000
    458      64.7926      0.00000
    459      65.0508      0.00000
    460      65.2464      0.00000
    461      65.2604      0.00000
    462      65.4752      0.00000
    463      65.6459      0.00000
    464      65.7457      0.00000
    465      65.9203      0.00000
    466      66.0433      0.00000
    467      66.2513      0.00000
    468      66.3563      0.00000
    469      66.4782      0.00000
    470      66.7135      0.00000
    471      66.7526      0.00000
    472      66.9190      0.00000
    473      67.0994      0.00000
    474      67.2039      0.00000
    475      67.2773      0.00000
    476      67.5776      0.00000
    477      67.7399      0.00000
    478      68.0791      0.00000
    479      68.1891      0.00000
    480      68.6584      0.00000
    481      68.6954      0.00000
    482      68.7927      0.00000
    483      69.1035      0.00000
    484      69.4056      0.00000
    485      69.5631      0.00000
    486      69.6931      0.00000
    487      69.7976      0.00000
    488      70.0007      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
 -7.165   0.009   0.008  -0.028  -0.000  -7.392   0.009   0.008
  0.009  -7.177  -0.015  -0.005   0.026   0.009  -7.403  -0.015
  0.008  -0.015  -7.199   0.006  -0.004   0.008  -0.015  -7.425
 -0.028  -0.005   0.006  -7.186   0.002  -0.027  -0.005   0.006
 -0.000   0.026  -0.004   0.002  -7.174  -0.000   0.026  -0.004
 -7.392   0.009   0.008  -0.027  -0.000  -7.608   0.009   0.008
  0.009  -7.403  -0.015  -0.005   0.026   0.009  -7.620  -0.015
  0.008  -0.015  -7.425   0.006  -0.004   0.008  -0.015  -7.641
 -0.027  -0.005   0.006  -7.412   0.002  -0.027  -0.005   0.006
 -0.000   0.026  -0.004   0.002  -7.400  -0.000   0.026  -0.004
  0.005   0.021   0.013  -0.004   0.001   0.005   0.021   0.013
  0.009   0.041   0.026  -0.007   0.002   0.009   0.041   0.027
 -0.044   0.102  -0.002  -0.008  -0.034  -0.044   0.102  -0.002
 -0.008   0.051   0.146  -0.068  -0.002  -0.008   0.052   0.147
  0.022  -0.008   0.018   0.099  -0.055   0.022  -0.008   0.018
 -0.058   0.135  -0.004  -0.009  -0.043  -0.058   0.135  -0.003
 -0.009   0.065   0.190  -0.087  -0.002  -0.010   0.066   0.191
  0.029  -0.009   0.024   0.131  -0.071   0.029  -0.010   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.038  -0.346  -0.026   0.197  -0.100  -3.070   0.407   0.010  -0.258   0.080  -0.138  -0.001   0.083  -0.042  -0.006   0.003
 -0.346   2.191  -0.256   0.458  -0.316   0.414  -3.241   0.256  -0.520   0.432  -0.039  -0.029  -0.195   0.022  -0.020  -0.009
 -0.026  -0.256   2.303   0.049   0.033   0.018   0.264  -3.350  -0.001  -0.061   0.041  -0.022   0.028  -0.038  -0.062  -0.006
  0.197   0.458   0.049   2.313  -0.415  -0.245  -0.521   0.001  -3.314   0.556   0.256   0.001  -0.018   0.029  -0.193   0.004
 -0.100  -0.316   0.033  -0.415   2.180   0.087   0.428  -0.060   0.565  -3.213   0.030  -0.003  -0.005  -0.006   0.002   0.015
 -3.070   0.414   0.018  -0.245   0.087   5.086  -0.464  -0.079   0.269  -0.062   0.234   0.006  -0.057   0.042   0.001  -0.015
  0.407  -3.241   0.264  -0.521   0.428  -0.464   5.332  -0.180   0.527  -0.529   0.091   0.062   0.223  -0.045   0.023   0.034
  0.010   0.256  -3.350   0.001  -0.060  -0.079  -0.180   5.335  -0.097   0.020  -0.162   0.046  -0.083   0.082   0.066   0.018
 -0.258  -0.520  -0.001  -3.314   0.565   0.269   0.527  -0.097   5.228  -0.778  -0.462  -0.011   0.028  -0.021   0.192  -0.010
  0.080   0.432  -0.061   0.556  -3.213  -0.062  -0.529   0.020  -0.778   5.123  -0.074   0.006   0.002  -0.014  -0.029  -0.023
 -0.138  -0.039   0.041   0.256   0.030   0.234   0.091  -0.162  -0.462  -0.074   1.945  -0.082  -0.023  -0.008   0.038   0.011
 -0.001  -0.029  -0.022   0.001  -0.003   0.006   0.062   0.046  -0.011   0.006  -0.082   0.007   0.001  -0.003   0.000   0.000
  0.083  -0.195   0.028  -0.018  -0.005  -0.057   0.223  -0.083   0.028   0.002  -0.023   0.001   0.286  -0.037  -0.008  -0.031
 -0.042   0.022  -0.038   0.029  -0.006   0.042  -0.045   0.082  -0.021  -0.014  -0.008  -0.003  -0.037   0.256   0.007   0.005
 -0.006  -0.020  -0.062  -0.193   0.002   0.001   0.023   0.066   0.192  -0.029   0.038   0.000  -0.008   0.007   0.271   0.002
  0.003  -0.009  -0.006   0.004   0.015  -0.015   0.034   0.018  -0.010  -0.023   0.011   0.000  -0.031   0.005   0.002   0.004
  0.008  -0.026  -0.044   0.025  -0.000  -0.013   0.054   0.084  -0.052  -0.000   0.019   0.002   0.003  -0.025  -0.002   0.001
 -0.002   0.005   0.006  -0.006   0.020   0.005  -0.011  -0.005   0.031  -0.034  -0.019   0.000   0.002  -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
 -----------------------------------------------------------------------------------------------
   -.361E+02 -.742E+02 0.576E+02   0.394E+02 0.723E+02 -.639E+02   -.214E+01 0.120E+01 0.301E+01   0.113E-01 -.875E-02 -.252E-01
   0.411E+02 -.700E+02 0.537E+02   -.395E+02 0.704E+02 -.554E+02   0.454E+00 0.572E+00 -.309E+00   -.135E-02 0.733E-03 -.308E-01
   0.325E+02 0.507E+02 -.662E+02   -.327E+02 -.528E+02 0.678E+02   -.640E+00 -.201E+00 -.873E+00   -.974E-02 0.542E-02 0.267E-01
   0.302E+02 0.946E+02 0.189E+02   -.318E+02 -.959E+02 -.162E+02   0.105E+01 0.170E+00 -.241E+01   -.410E-02 0.109E-02 0.684E-02
   0.561E+02 -.121E+03 -.725E+02   -.531E+02 0.126E+03 0.741E+02   -.172E+01 -.314E+01 0.159E+00   -.333E-02 0.221E-01 0.654E-01
   -.543E+01 0.115E+02 -.701E+02   0.429E+01 -.121E+02 0.714E+02   0.169E+01 0.135E+01 -.949E+00   0.206E-01 0.101E-01 0.164E-01
   0.839E+01 0.419E+00 0.828E+02   -.895E+01 0.113E+01 -.841E+02   0.157E+00 -.135E+01 0.261E+01   0.479E-01 0.170E-01 -.399E-01
   -.103E+03 0.167E+03 -.593E+02   0.104E+03 -.168E+03 0.603E+02   -.441E+00 0.770E+00 -.118E+00   -.289E-01 0.104E-01 0.511E-01
   0.712E+01 -.452E+02 -.278E+02   -.620E+01 0.445E+02 0.287E+02   0.345E+00 0.342E+00 0.231E+00   -.814E-02 -.210E-02 0.400E-02
   -.403E+02 0.667E+02 0.373E+02   0.405E+02 -.668E+02 -.372E+02   -.267E+00 -.795E+00 -.140E+01   -.441E-02 0.300E-02 -.247E-01
   0.193E+02 -.232E+02 0.408E+02   -.199E+02 0.230E+02 -.409E+02   -.243E+01 0.707E-01 -.343E+00   -.118E-01 -.104E-01 -.635E-02
   0.280E+02 0.654E+02 0.321E+02   -.273E+02 -.665E+02 -.353E+02   0.113E+01 -.530E-01 -.567E+00   0.211E-02 -.120E-02 -.345E-01
   -.572E+02 -.892E+02 -.426E+02   0.570E+02 0.901E+02 0.430E+02   0.380E+00 0.423E+00 -.505E+00   0.308E-02 -.710E-02 0.283E-01
   0.315E+01 -.371E+02 0.293E+02   -.427E+01 0.387E+02 -.260E+02   0.784E+00 0.881E+00 -.216E+01   0.137E-01 -.834E-02 -.229E-02
   0.288E+02 0.385E+02 -.640E+02   -.295E+02 -.381E+02 0.660E+02   0.638E+00 -.100E+01 0.410E+00   0.988E-02 -.284E-02 0.325E-01
   -.106E+02 -.344E+02 0.535E+02   0.781E+01 0.347E+02 -.524E+02   -.775E+00 0.498E-01 -.398E+00   -.169E-01 0.698E-02 -.325E-01
 -----------------------------------------------------------------------------------------------
   0.175E+01 0.676E+00 0.359E+01   0.711E-14 -.213E-13 -.213E-13   -.177E+01 -.715E+00 -.362E+01   0.199E-01 0.360E-01 0.350E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.67936      4.13443      6.43006         1.193350     -0.739555     -3.275402
      3.45018      3.05337      0.20151         2.029544      0.979466     -2.021022
      2.38932      1.36283      4.82135        -0.822565     -2.291987      0.757212
      3.07450      0.82269      2.31312        -0.516820     -1.192947      0.319720
      3.21034      3.08763      3.25405         1.269678      1.694604      1.898715
      5.51819      1.64039      5.04833         0.569062      0.676276      0.353904
      5.40203      1.83476      1.65388        -0.360597      0.223277      1.230823
      0.44037      0.35700      3.07445         0.335578     -0.426177      0.962334
      1.72275      4.44934      5.15051         1.257362     -0.292477      1.120158
      0.48643      6.42636      0.16965         0.009218     -0.889362     -1.309786
      2.00530      4.84517      1.94048        -3.012593     -0.158924     -0.495793
      3.53347      0.00402      0.17463         1.800187     -1.095033     -3.837758
      6.41999      3.49726      3.45979         0.220111      1.362170     -0.055950
      5.00179      4.89004      1.96085        -0.326392      2.507535      1.134397
      4.33208      5.67621      4.15298        -0.100937     -0.675138      2.481488
      1.39088      2.37393      0.88415        -3.545278      0.315264      0.742481
 -----------------------------------------------------------------------------------
    total drift:                               -0.001092     -0.003009      0.005519


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.35161644 eV

  energy  without entropy=     -175.36137228  energy(sigma->0) =     -175.35486838
 
 d Force =-0.2627206E-01[-0.436E-01,-0.894E-02]  d Energy =-0.2615731E-01-0.115E-03
 d Force = 0.5613612E+00[ 0.358E+00, 0.764E+00]  d Ewald  = 0.5611735E+00 0.188E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.351616  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.637140 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= 2.001 BETA=-1.007
     LOOP+:  cpu time    3.36: real time    3.38


----------------------------------------- Iteration   30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: 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  :  1560
 total energy-change (2. order) : 0.3063565E-01  (-0.1349606E-03)
 number of electron     112.0000013 magnetization 
 augmentation part       25.2820206 magnetization 

 Broyden mixing:
  rms(total) = 0.87127E-02    rms(broyden)= 0.87012E-02
  rms(prec ) = 0.12623E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.73737052
  -Hartree energ DENC   =     -1003.82926581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03852231
  PAW double counting   =     15392.95431803   -14540.79085009
  entropy T*S    EENTRO =         0.00754245
  eigenvalues    EBANDS =      -260.21799331
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.32101108 eV

  energy without entropy =     -175.32855353  energy(sigma->0) =     -175.32352523


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




----------------------------------------- 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    0.69: real time    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1696490E-03  (-0.4427290E-03)
 number of electron     112.0000013 magnetization 
 augmentation part       25.2824889 magnetization 

 Broyden mixing:
  rms(total) = 0.58716E-02    rms(broyden)= 0.58668E-02
  rms(prec ) = 0.11590E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8479
  0.8479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.73737052
  -Hartree energ DENC   =     -1003.78102327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04036827
  PAW double counting   =     15392.43259237   -14540.27474835
  entropy T*S    EENTRO =         0.00883995
  eigenvalues    EBANDS =      -260.26023311
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.32118073 eV

  energy without entropy =     -175.33002068  energy(sigma->0) =     -175.32412738


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




----------------------------------------- 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    0.35: 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  :   898
 total energy-change (2. order) : 0.4495342E-04  (-0.1154760E-04)
 number of electron     112.0000013 magnetization 
 augmentation part       25.2824889 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6472.73737052
  -Hartree energ DENC   =     -1003.80478721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04002552
  PAW double counting   =     15392.41137630   -14540.25521512
  entropy T*S    EENTRO =         0.00885249
  eigenvalues    EBANDS =      -260.23509666
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.32113578 eV

  energy without entropy =     -175.32998827  energy(sigma->0) =     -175.32408661


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




 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 -36.3014       2 -36.7967       3 -36.5069       4 -36.3577       5 -33.7849
       6 -34.2003       7 -33.7020       8 -33.7570       9 -34.8530      10 -34.7735
      11 -34.6837      12 -34.6212      13 -38.7714      14 -38.7674      15 -38.7449
      16 -38.8260
 
 
 
 E-fermi :   6.7530     XC(G=0): -12.6425     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7904      2.00000
      2     -24.6592      2.00000
      3     -24.5853      2.00000
      4     -24.4261      2.00000
      5     -24.3270      2.00000
      6     -24.2750      2.00000
      7     -24.2156      2.00000
      8     -24.1819      2.00000
      9     -24.0475      2.00000
     10     -24.0268      2.00000
     11     -23.9664      2.00000
     12     -23.4706      2.00000
     13      -1.3852      2.00000
     14       1.0830      2.00000
     15       1.3324      2.00000
     16       1.5185      2.00000
     17       1.6429      2.00000
     18       1.7126      2.00000
     19       1.8991      2.00000
     20       2.0157      2.00000
     21       2.1483      2.00000
     22       2.1698      2.00000
     23       2.2936      2.00000
     24       2.5221      2.00000
     25       2.6927      2.00000
     26       2.7749      2.00000
     27       2.7985      2.00000
     28       2.9606      2.00000
     29       3.1663      2.00000
     30       3.2778      2.00000
     31       3.3527      2.00000
     32       3.5558      2.00000
     33       3.6080      2.00000
     34       3.6760      2.00000
     35       3.7519      2.00000
     36       3.8822      2.00000
     37       3.9453      2.00000
     38       4.1755      2.00000
     39       4.2460      2.00000
     40       4.3026      2.00000
     41       4.4383      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
 -7.163   0.009   0.009  -0.028  -0.000  -7.390   0.009   0.009
  0.009  -7.177  -0.016  -0.005   0.026   0.009  -7.403  -0.015
  0.009  -0.016  -7.199   0.007  -0.004   0.009  -0.015  -7.425
 -0.028  -0.005   0.007  -7.185   0.003  -0.028  -0.005   0.007
 -0.000   0.026  -0.004   0.003  -7.172  -0.000   0.026  -0.004
 -7.390   0.009   0.009  -0.028  -0.000  -7.606   0.009   0.009
  0.009  -7.403  -0.015  -0.005   0.026   0.009  -7.619  -0.015
  0.009  -0.015  -7.425   0.007  -0.004   0.009  -0.015  -7.641
 -0.028  -0.005   0.007  -7.412   0.003  -0.027  -0.005   0.007
 -0.000   0.026  -0.004   0.003  -7.399  -0.000   0.026  -0.004
  0.005   0.021   0.014  -0.005   0.001   0.005   0.021   0.014
  0.009   0.042   0.028  -0.008   0.002   0.009   0.042   0.028
 -0.046   0.107  -0.003  -0.008  -0.037  -0.046   0.108  -0.003
 -0.008   0.056   0.154  -0.071  -0.002  -0.008   0.057   0.155
  0.025  -0.008   0.018   0.104  -0.057   0.025  -0.008   0.018
 -0.060   0.142  -0.005  -0.010  -0.047  -0.061   0.143  -0.005
 -0.010   0.072   0.200  -0.091  -0.002  -0.010   0.073   0.202
  0.033  -0.010   0.024   0.138  -0.073   0.033  -0.010   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.049  -0.341  -0.007   0.203  -0.098  -3.088   0.399  -0.014  -0.268   0.077  -0.143  -0.001   0.086  -0.046  -0.011   0.003
 -0.341   2.215  -0.286   0.487  -0.336   0.408  -3.269   0.296  -0.556   0.460  -0.038  -0.030  -0.199   0.026  -0.023  -0.010
 -0.007  -0.286   2.310   0.079   0.032  -0.006   0.304  -3.359  -0.040  -0.059   0.057  -0.025   0.036  -0.034  -0.070  -0.007
  0.203   0.487   0.079   2.335  -0.429  -0.255  -0.558  -0.038  -3.343   0.575   0.245   0.003  -0.021   0.021  -0.195   0.004
 -0.098  -0.336   0.032  -0.429   2.201   0.085   0.455  -0.060   0.585  -3.236   0.026  -0.003  -0.002  -0.005   0.004   0.015
 -3.088   0.408  -0.006  -0.255   0.085   5.112  -0.461  -0.048   0.288  -0.061   0.242   0.006  -0.059   0.046   0.008  -0.016
  0.399  -3.269   0.304  -0.558   0.455  -0.461   5.367  -0.227   0.570  -0.564   0.091   0.064   0.225  -0.051   0.028   0.037
 -0.014   0.296  -3.359  -0.038  -0.060  -0.048  -0.227   5.352  -0.049   0.022  -0.180   0.051  -0.093   0.078   0.075   0.019
 -0.268  -0.556  -0.040  -3.343   0.585   0.288   0.570  -0.049   5.268  -0.801  -0.451  -0.014   0.032  -0.012   0.194  -0.011
  0.077   0.460  -0.059   0.575  -3.236  -0.061  -0.564   0.022  -0.801   5.148  -0.073   0.006  -0.004  -0.015  -0.032  -0.024
 -0.143  -0.038   0.057   0.245   0.026   0.242   0.091  -0.180  -0.451  -0.073   1.934  -0.081  -0.021  -0.009   0.038   0.011
 -0.001  -0.030  -0.025   0.003  -0.003   0.006   0.064   0.051  -0.014   0.006  -0.081   0.007   0.001  -0.003   0.001   0.001
  0.086  -0.199   0.036  -0.021  -0.002  -0.059   0.225  -0.093   0.032  -0.004  -0.021   0.001   0.286  -0.037  -0.008  -0.031
 -0.046   0.026  -0.034   0.021  -0.005   0.046  -0.051   0.078  -0.012  -0.015  -0.009  -0.003  -0.037   0.252   0.008   0.005
 -0.011  -0.023  -0.070  -0.195   0.004   0.008   0.028   0.075   0.194  -0.032   0.038   0.001  -0.008   0.008   0.271   0.002
  0.003  -0.010  -0.007   0.004   0.015  -0.016   0.037   0.019  -0.011  -0.024   0.011   0.001  -0.031   0.005   0.002   0.005
  0.009  -0.028  -0.047   0.026  -0.000  -0.014   0.059   0.090  -0.055  -0.000   0.020   0.002   0.003  -0.025  -0.002   0.001
 -0.003   0.005   0.007  -0.008   0.020   0.007  -0.012  -0.006   0.034  -0.035  -0.019  -0.000   0.002  -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
 -----------------------------------------------------------------------------------------------
   -.365E+02 -.722E+02 0.600E+02   0.399E+02 0.701E+02 -.667E+02   -.215E+01 0.121E+01 0.321E+01   -.101E-01 0.831E-02 0.237E-01
   0.398E+02 -.697E+02 0.539E+02   -.381E+02 0.702E+02 -.557E+02   0.432E+00 0.537E+00 -.192E+00   0.120E-02 0.939E-02 0.311E-01
   0.330E+02 0.495E+02 -.640E+02   -.331E+02 -.514E+02 0.654E+02   -.601E+00 -.335E+00 -.945E+00   0.520E-02 -.115E-01 -.996E-02
   0.276E+02 0.943E+02 0.184E+02   -.290E+02 -.957E+02 -.158E+02   0.112E+01 0.149E+00 -.219E+01   0.243E-02 -.114E-01 -.211E-01
   0.558E+02 -.120E+03 -.746E+02   -.528E+02 0.125E+03 0.768E+02   -.167E+01 -.293E+01 0.358E-01   0.592E-02 0.120E-01 -.660E-01
   -.779E+01 0.123E+02 -.687E+02   0.686E+01 -.130E+02 0.698E+02   0.162E+01 0.139E+01 -.867E+00   -.788E-02 -.104E-01 -.116E-01
   0.102E+02 0.302E+00 0.844E+02   -.109E+02 0.135E+01 -.862E+02   0.197E+00 -.134E+01 0.262E+01   -.239E-01 -.128E-01 0.199E-01
   -.101E+03 0.166E+03 -.649E+02   0.102E+03 -.167E+03 0.664E+02   -.468E+00 0.684E+00 -.195E+00   0.584E-02 -.261E-01 -.554E-01
   0.806E+01 -.448E+02 -.273E+02   -.716E+01 0.441E+02 0.281E+02   0.319E+00 0.336E+00 0.247E+00   0.580E-02 0.661E-02 0.157E-02
   -.391E+02 0.656E+02 0.401E+02   0.394E+02 -.656E+02 -.401E+02   -.310E+00 -.722E+00 -.145E+01   0.298E-02 -.700E-02 0.248E-01
   0.187E+02 -.224E+02 0.407E+02   -.193E+02 0.222E+02 -.409E+02   -.240E+01 0.420E-01 -.467E+00   0.447E-02 0.102E-01 -.526E-03
   0.270E+02 0.644E+02 0.309E+02   -.264E+02 -.653E+02 -.340E+02   0.111E+01 0.908E-01 -.579E+00   -.329E-03 -.679E-02 0.298E-01
   -.571E+02 -.889E+02 -.449E+02   0.569E+02 0.898E+02 0.455E+02   0.395E+00 0.417E+00 -.420E+00   -.128E-02 0.115E-01 -.269E-01
   0.399E+01 -.376E+02 0.276E+02   -.523E+01 0.394E+02 -.239E+02   0.724E+00 0.829E+00 -.240E+01   -.741E-02 0.916E-02 0.108E-02
   0.275E+02 0.389E+02 -.629E+02   -.282E+02 -.386E+02 0.649E+02   0.646E+00 -.102E+01 0.392E+00   -.140E-02 -.256E-02 -.241E-01
   -.836E+01 -.350E+02 0.549E+02   0.543E+01 0.353E+02 -.537E+02   -.830E+00 0.140E+00 -.416E+00   0.117E-01 0.764E-03 0.279E-01
 -----------------------------------------------------------------------------------------------
   0.188E+01 0.549E+00 0.366E+01   -.213E-13 -.924E-13 -.213E-13   -.187E+01 -.530E+00 -.360E+01   -.672E-02 -.207E-01 -.558E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.67711      4.13933      6.43826         1.283520     -0.929174     -3.464730
      3.44724      3.05157      0.19661         2.145797      0.961197     -1.906593
      2.38491      1.36694      4.83107        -0.729401     -2.278332      0.496670
      3.06445      0.82589      2.31225        -0.309894     -1.293764      0.373090
      3.21183      3.09501      3.24527         1.312693      1.494440      2.150541
      5.51160      1.64084      5.05386         0.685525      0.690380      0.279940
      5.39968      1.83319      1.66611        -0.454300      0.290816      0.920813
      0.44872      0.35796      3.05954         0.189676     -0.468860      1.286678
      1.72347      4.44810      5.15181         1.223252     -0.300921      1.067377
      0.49169      6.42230      0.17596        -0.043087     -0.758764     -1.398814
      2.00374      4.84709      1.94526        -2.970121     -0.145373     -0.645194
      3.53010      6.45461      0.16516         1.723216     -0.892848     -3.686477
      6.41777      3.49893      3.45671         0.273689      1.315157      0.108377
      5.00944      4.89130      1.95336        -0.522128      2.651764      1.325785
      4.32970      5.68319      4.15308        -0.060622     -0.732747      2.331615
      1.39659      2.37017      0.88837        -3.748113      0.395495      0.760777
 -----------------------------------------------------------------------------------
    total drift:                               -0.000299     -0.001536     -0.000144


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.32113578 eV

  energy  without entropy=     -175.32998827  energy(sigma->0) =     -175.32408661
 
 d Force =-0.3057845E-01[-0.479E-01,-0.133E-01]  d Energy =-0.3048066E-01-0.978E-04
 d Force = 0.7198392E+00[ 0.524E+00, 0.915E+00]  d Ewald  = 0.7195963E+00 0.243E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.321136  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.606659 eV

  maximum distance moved by ions :      0.26E-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= 2.005 BETA=-1.011
     LOOP+:  cpu time    3.39: real time    3.40


----------------------------------------- Iteration   31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: real time    1.34
       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    1.38: real time    1.38

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3429506E-01  (-0.3321322E-03)
 number of electron     111.9999988 magnetization 
 augmentation part       25.2854459 magnetization 

 Broyden mixing:
  rms(total) = 0.92854E-02    rms(broyden)= 0.92795E-02
  rms(prec ) = 0.13191E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6473.63702028
  -Hartree energ DENC   =     -1002.90980084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04775236
  PAW double counting   =     15404.59870692   -14552.42037310
  entropy T*S    EENTRO =         0.00844234
  eigenvalues    EBANDS =      -260.21021881
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.28688567 eV

  energy without entropy =     -175.29532801  energy(sigma->0) =     -175.28969978


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7357275E-03  (-0.7876582E-03)
 number of electron     111.9999988 magnetization 
 augmentation part       25.2884208 magnetization 

 Broyden mixing:
  rms(total) = 0.76949E-02    rms(broyden)= 0.76911E-02
  rms(prec ) = 0.13070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7109
  0.7109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6473.63702028
  -Hartree energ DENC   =     -1002.77646448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05170662
  PAW double counting   =     15401.82484685   -14549.65162402
  entropy T*S    EENTRO =         0.00836362
  eigenvalues    EBANDS =      -260.33514693
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.28762140 eV

  energy without entropy =     -175.29598502  energy(sigma->0) =     -175.29040927


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  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
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.67

 eigenvalue-minimisations  :   909
 total energy-change (2. order) : 0.6674617E-04  (-0.1716508E-04)
 number of electron     111.9999988 magnetization 
 augmentation part       25.2884208 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6473.63702028
  -Hartree energ DENC   =     -1002.84624126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04954408
  PAW double counting   =     15401.09976834   -14548.92450064
  entropy T*S    EENTRO =         0.00840108
  eigenvalues    EBANDS =      -260.26954828
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.28755465 eV

  energy without entropy =     -175.29595574  energy(sigma->0) =     -175.29035501


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




 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 -36.2936       2 -36.7967       3 -36.5011       4 -36.3549       5 -33.7755
       6 -34.2141       7 -33.7035       8 -33.7414       9 -34.8589      10 -34.7685
      11 -34.6618      12 -34.6118      13 -38.7683      14 -38.7632      15 -38.7500
      16 -38.8348
 
 
 
 E-fermi :   6.7495     XC(G=0): -12.6413     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7918      2.00000
      2     -24.6633      2.00000
      3     -24.5918      2.00000
      4     -24.4299      2.00000
      5     -24.3175      2.00000
      6     -24.2687      2.00000
      7     -24.2151      2.00000
      8     -24.1767      2.00000
      9     -24.0370      2.00000
     10     -24.0213      2.00000
     11     -23.9741      2.00000
     12     -23.4512      2.00000
     13      -1.3861      2.00000
     14       1.0851      2.00000
     15       1.3251      2.00000
     16       1.5143      2.00000
     17       1.6393      2.00000
     18       1.7063      2.00000
     19       1.8890      2.00000
     20       2.0094      2.00000
     21       2.1424      2.00000
     22       2.1648      2.00000
     23       2.2868      2.00000
     24       2.5178      2.00000
     25       2.6913      2.00000
     26       2.7854      2.00000
     27       2.7979      2.00000
     28       2.9559      2.00000
     29       3.1718      2.00000
     30       3.2744      2.00000
     31       3.3448      2.00000
     32       3.5526      2.00000
     33       3.6142      2.00000
     34       3.6718      2.00000
     35       3.7580      2.00000
     36       3.8706      2.00000
     37       3.9493      2.00000
     38       4.1651      2.00000
     39       4.2573      2.00000
     40       4.3083      2.00000
     41       4.4368      2.00000
     42       4.5973      2.00000
     43       4.6698      2.00000
     44       4.7752      2.00000
     45       4.8794      2.00000
     46       5.0276      2.00000
     47       5.1630      2.00000
     48       5.2676      2.00000
     49       5.3389      2.00000
     50       5.5912      2.00000
     51       5.6183      2.00000
     52       5.7641      2.00000
     53       5.9494      2.00000
     54       6.0841      2.00000
     55       6.1860      2.00000
     56       6.3925      2.00023
     57       6.8494      0.00625
     58       7.0216     -0.00644
     59       7.1412     -0.00004
     60       7.3133     -0.00000
     61       7.3868     -0.00000
     62       7.5960     -0.00000
     63       7.7207     -0.00000
     64       7.7839     -0.00000
     65       7.9299     -0.00000
     66       7.9863     -0.00000
     67       8.1250     -0.00000
     68       8.2409     -0.00000
     69       8.4147     -0.00000
     70       8.5345     -0.00000
     71       8.5701     -0.00000
     72       8.6770     -0.00000
     73       8.8094     -0.00000
     74       8.9330     -0.00000
     75       9.0737     -0.00000
     76       9.1870     -0.00000
     77       9.3900     -0.00000
     78       9.4771     -0.00000
     79       9.5045     -0.00000
     80       9.6296     -0.00000
     81       9.7441     -0.00000
     82       9.8711     -0.00000
     83      10.0654      0.00000
     84      10.1543      0.00000
     85      10.2583      0.00000
     86      10.4145      0.00000
     87      10.4543      0.00000
     88      10.4828      0.00000
     89      10.7185      0.00000
     90      10.7341      0.00000
     91      10.9070      0.00000
     92      11.0574      0.00000
     93      11.1230      0.00000
     94      11.1913      0.00000
     95      11.2443      0.00000
     96      11.4069      0.00000
     97      11.6060      0.00000
     98      11.7008      0.00000
     99      11.8673      0.00000
    100      12.0209      0.00000
    101      12.1855      0.00000
    102      12.4451      0.00000
    103      12.5618      0.00000
    104      12.8838      0.00000
    105      13.1560      0.00000
    106      14.8688      0.00000
    107      15.2700      0.00000
    108      15.7602      0.00000
    109      15.9547      0.00000
    110      16.3766      0.00000
    111      16.6498      0.00000
    112      16.9942      0.00000
    113      17.1092      0.00000
    114      17.4610      0.00000
    115      17.6513      0.00000
    116      18.0348      0.00000
    117      18.1525      0.00000
    118      18.3380      0.00000
    119      18.7999      0.00000
    120      19.0744      0.00000
    121      19.0985      0.00000
    122      19.3946      0.00000
    123      19.5395      0.00000
    124      19.8940      0.00000
    125      20.1404      0.00000
    126      20.2580      0.00000
    127      20.3725      0.00000
    128      20.4039      0.00000
    129      20.4591      0.00000
    130      20.6751      0.00000
    131      20.8479      0.00000
    132      21.0192      0.00000
    133      21.2548      0.00000
    134      21.5515      0.00000
    135      21.6512      0.00000
    136      21.7506      0.00000
    137      21.9347      0.00000
    138      22.1038      0.00000
    139      22.2678      0.00000
    140      22.6304      0.00000
    141      22.8336      0.00000
    142      22.9525      0.00000
    143      23.1229      0.00000
    144      23.3297      0.00000
    145      23.3404      0.00000
    146      23.5853      0.00000
    147      23.8035      0.00000
    148      23.9074      0.00000
    149      24.1612      0.00000
    150      24.4639      0.00000
    151      24.6110      0.00000
    152      24.7286      0.00000
    153      24.9216      0.00000
    154      25.0673      0.00000
    155      25.2537      0.00000
    156      25.6034      0.00000
    157      25.7221      0.00000
    158      25.8606      0.00000
    159      26.0365      0.00000
    160      26.4129      0.00000
    161      26.6497      0.00000
    162      26.8312      0.00000
    163      27.0472      0.00000
    164      27.1225      0.00000
    165      27.3774      0.00000
    166      27.6403      0.00000
    167      28.0080      0.00000
    168      28.0960      0.00000
    169      28.1460      0.00000
    170      28.3947      0.00000
    171      28.5031      0.00000
    172      28.6890      0.00000
    173      28.9336      0.00000
    174      29.1068      0.00000
    175      29.3916      0.00000
    176      29.5020      0.00000
    177      29.6838      0.00000
    178      29.7728      0.00000
    179      30.1353      0.00000
    180      30.3223      0.00000
    181      30.3972      0.00000
    182      30.5193      0.00000
    183      30.7035      0.00000
    184      31.1091      0.00000
    185      31.3139      0.00000
    186      31.4183      0.00000
    187      31.6697      0.00000
    188      31.9292      0.00000
    189      32.1446      0.00000
    190      32.2567      0.00000
    191      32.4390      0.00000
    192      32.5231      0.00000
    193      32.6332      0.00000
    194      32.7886      0.00000
    195      32.9648      0.00000
    196      33.1667      0.00000
    197      33.3623      0.00000
    198      33.4361      0.00000
    199      33.4888      0.00000
    200      33.7902      0.00000
    201      33.8554      0.00000
    202      34.0494      0.00000
    203      34.1015      0.00000
    204      34.2830      0.00000
    205      34.3419      0.00000
    206      34.4565      0.00000
    207      34.5097      0.00000
    208      34.6253      0.00000
    209      34.6524      0.00000
    210      34.8214      0.00000
    211      34.8583      0.00000
    212      34.9279      0.00000
    213      35.1940      0.00000
    214      35.3622      0.00000
    215      35.5758      0.00000
    216      35.6784      0.00000
    217      36.0029      0.00000
    218      36.2618      0.00000
    219      36.4358      0.00000
    220      36.4723      0.00000
    221      36.7009      0.00000
    222      36.7180      0.00000
    223      36.9306      0.00000
    224      37.0947      0.00000
    225      37.2375      0.00000
    226      37.3751      0.00000
    227      37.5661      0.00000
    228      37.6811      0.00000
    229      37.7825      0.00000
    230      38.1433      0.00000
    231      38.1932      0.00000
    232      38.2549      0.00000
    233      38.3990      0.00000
    234      38.4737      0.00000
    235      38.7348      0.00000
    236      38.7583      0.00000
    237      38.8642      0.00000
    238      39.0178      0.00000
    239      39.2295      0.00000
    240      39.2926      0.00000
    241      39.3517      0.00000
    242      39.5233      0.00000
    243      39.6627      0.00000
    244      39.7013      0.00000
    245      39.8964      0.00000
    246      39.9522      0.00000
    247      40.2241      0.00000
    248      40.4866      0.00000
    249      40.5674      0.00000
    250      40.7058      0.00000
    251      40.8558      0.00000
    252      40.9747      0.00000
    253      41.0729      0.00000
    254      41.2826      0.00000
    255      41.4024      0.00000
    256      41.4424      0.00000
    257      41.5194      0.00000
    258      41.5279      0.00000
    259      41.5787      0.00000
    260      41.6325      0.00000
    261      41.6419      0.00000
    262      41.6819      0.00000
    263      41.6897      0.00000
    264      41.7412      0.00000
    265      41.7758      0.00000
    266      41.7913      0.00000
    267      41.8346      0.00000
    268      41.8714      0.00000
    269      41.8828      0.00000
    270      41.8986      0.00000
    271      41.9379      0.00000
    272      41.9531      0.00000
    273      42.0187      0.00000
    274      42.0769      0.00000
    275      42.0931      0.00000
    276      42.1012      0.00000
    277      42.1475      0.00000
    278      42.1748      0.00000
    279      42.1970      0.00000
    280      42.2152      0.00000
    281      42.2376      0.00000
    282      42.3121      0.00000
    283      42.3151      0.00000
    284      42.3517      0.00000
    285      42.3853      0.00000
    286      42.3976      0.00000
    287      42.4908      0.00000
    288      42.5266      0.00000
    289      42.6347      0.00000
    290      42.6387      0.00000
    291      42.8235      0.00000
    292      42.9193      0.00000
    293      42.9891      0.00000
    294      43.1784      0.00000
    295      43.2804      0.00000
    296      43.5850      0.00000
    297      43.8334      0.00000
    298      43.9682      0.00000
    299      44.1347      0.00000
    300      44.2604      0.00000
    301      44.3347      0.00000
    302      44.4909      0.00000
    303      44.6778      0.00000
    304      44.8158      0.00000
    305      45.0136      0.00000
    306      45.1398      0.00000
    307      45.3828      0.00000
    308      45.5013      0.00000
    309      45.5542      0.00000
    310      45.8692      0.00000
    311      45.9073      0.00000
    312      46.1130      0.00000
    313      46.3116      0.00000
    314      46.3714      0.00000
    315      46.4839      0.00000
    316      46.5815      0.00000
    317      46.7258      0.00000
    318      47.0439      0.00000
    319      47.1007      0.00000
    320      47.1297      0.00000
    321      47.1852      0.00000
    322      47.3018      0.00000
    323      47.3869      0.00000
    324      47.4534      0.00000
    325      47.4864      0.00000
    326      47.5632      0.00000
    327      47.6627      0.00000
    328      47.6797      0.00000
    329      47.7351      0.00000
    330      47.7545      0.00000
    331      47.8482      0.00000
    332      47.8991      0.00000
    333      47.9192      0.00000
    334      48.0482      0.00000
    335      48.1533      0.00000
    336      48.2509      0.00000
    337      48.4327      0.00000
    338      48.4787      0.00000
    339      48.5735      0.00000
    340      48.6623      0.00000
    341      48.8020      0.00000
    342      48.9671      0.00000
    343      49.0556      0.00000
    344      49.2246      0.00000
    345      49.4093      0.00000
    346      49.5202      0.00000
    347      49.7967      0.00000
    348      50.1363      0.00000
    349      50.2718      0.00000
    350      50.3223      0.00000
    351      50.5445      0.00000
    352      50.6740      0.00000
    353      50.7883      0.00000
    354      50.9293      0.00000
    355      51.0126      0.00000
    356      51.1541      0.00000
    357      51.3838      0.00000
    358      51.6096      0.00000
    359      51.7432      0.00000
    360      51.9034      0.00000
    361      52.1845      0.00000
    362      52.2342      0.00000
    363      52.4310      0.00000
    364      52.5729      0.00000
    365      52.7541      0.00000
    366      52.8003      0.00000
    367      52.9253      0.00000
    368      53.1340      0.00000
    369      53.2831      0.00000
    370      53.4734      0.00000
    371      53.5707      0.00000
    372      53.6418      0.00000
    373      53.8043      0.00000
    374      53.8508      0.00000
    375      54.0137      0.00000
    376      54.0445      0.00000
    377      54.1458      0.00000
    378      54.3389      0.00000
    379      54.4851      0.00000
    380      54.6512      0.00000
    381      54.6842      0.00000
    382      54.8946      0.00000
    383      55.0899      0.00000
    384      55.2786      0.00000
    385      55.3440      0.00000
    386      55.4562      0.00000
    387      55.5446      0.00000
    388      55.5950      0.00000
    389      55.8769      0.00000
    390      55.9870      0.00000
    391      56.0804      0.00000
    392      56.2498      0.00000
    393      56.3423      0.00000
    394      56.6137      0.00000
    395      56.6485      0.00000
    396      56.7388      0.00000
    397      57.1275      0.00000
    398      57.2339      0.00000
    399      57.3266      0.00000
    400      57.4709      0.00000
    401      57.5170      0.00000
    402      57.8211      0.00000
    403      57.9118      0.00000
    404      57.9926      0.00000
    405      58.0516      0.00000
    406      58.1645      0.00000
    407      58.3206      0.00000
    408      58.4965      0.00000
    409      58.5518      0.00000
    410      58.8232      0.00000
    411      58.9131      0.00000
    412      59.0255      0.00000
    413      59.0823      0.00000
    414      59.3044      0.00000
    415      59.4006      0.00000
    416      59.4702      0.00000
    417      59.4778      0.00000
    418      59.5651      0.00000
    419      59.7839      0.00000
    420      60.0449      0.00000
    421      60.1140      0.00000
    422      60.1819      0.00000
    423      60.2788      0.00000
    424      60.4657      0.00000
    425      60.5968      0.00000
    426      60.7651      0.00000
    427      60.7881      0.00000
    428      61.0837      0.00000
    429      61.2689      0.00000
    430      61.3972      0.00000
    431      61.4388      0.00000
    432      61.5160      0.00000
    433      61.6456      0.00000
    434      61.7350      0.00000
    435      61.9558      0.00000
    436      62.0810      0.00000
    437      62.1989      0.00000
    438      62.3537      0.00000
    439      62.4965      0.00000
    440      62.7059      0.00000
    441      62.7893      0.00000
    442      62.9409      0.00000
    443      63.0540      0.00000
    444      63.2034      0.00000
    445      63.4079      0.00000
    446      63.5796      0.00000
    447      63.6735      0.00000
    448      63.7876      0.00000
    449      63.8630      0.00000
    450      64.0296      0.00000
    451      64.0947      0.00000
    452      64.1552      0.00000
    453      64.3255      0.00000
    454      64.4435      0.00000
    455      64.5876      0.00000
    456      64.6260      0.00000
    457      64.7454      0.00000
    458      64.7868      0.00000
    459      65.0905      0.00000
    460      65.2163      0.00000
    461      65.2820      0.00000
    462      65.4548      0.00000
    463      65.6119      0.00000
    464      65.7522      0.00000
    465      65.9248      0.00000
    466      66.0603      0.00000
    467      66.2887      0.00000
    468      66.3370      0.00000
    469      66.5048      0.00000
    470      66.6865      0.00000
    471      66.7882      0.00000
    472      66.8953      0.00000
    473      67.0671      0.00000
    474      67.2207      0.00000
    475      67.2985      0.00000
    476      67.6514      0.00000
    477      67.7085      0.00000
    478      68.0544      0.00000
    479      68.2070      0.00000
    480      68.6428      0.00000
    481      68.7349      0.00000
    482      68.8232      0.00000
    483      69.1622      0.00000
    484      69.3844      0.00000
    485      69.6373      0.00000
    486      69.6578      0.00000
    487      69.7765      0.00000
    488      70.0184      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
 -7.161   0.010   0.010  -0.028  -0.001  -7.388   0.010   0.009
  0.010  -7.176  -0.016  -0.005   0.027   0.010  -7.403  -0.016
  0.010  -0.016  -7.199   0.008  -0.003   0.009  -0.016  -7.426
 -0.028  -0.005   0.008  -7.185   0.004  -0.028  -0.005   0.008
 -0.001   0.027  -0.003   0.004  -7.170  -0.001   0.027  -0.003
 -7.388   0.010   0.009  -0.028  -0.001  -7.604   0.010   0.009
  0.010  -7.403  -0.016  -0.005   0.027   0.010  -7.619  -0.016
  0.009  -0.016  -7.426   0.008  -0.003   0.009  -0.016  -7.642
 -0.028  -0.005   0.008  -7.411   0.004  -0.027  -0.005   0.008
 -0.001   0.027  -0.003   0.004  -7.396  -0.001   0.026  -0.003
  0.005   0.022   0.015  -0.005   0.001   0.005   0.022   0.015
  0.010   0.043   0.030  -0.009   0.002   0.010   0.043   0.030
 -0.047   0.113  -0.004  -0.009  -0.040  -0.047   0.113  -0.003
 -0.009   0.061   0.162  -0.074  -0.002  -0.009   0.062   0.163
  0.028  -0.009   0.018   0.109  -0.058   0.028  -0.009   0.018
 -0.062   0.149  -0.006  -0.011  -0.051  -0.063   0.150  -0.006
 -0.011   0.078   0.210  -0.095  -0.002  -0.011   0.079   0.212
  0.037  -0.011   0.024   0.145  -0.075   0.037  -0.011   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.062  -0.334   0.011   0.211  -0.096  -3.108   0.389  -0.037  -0.279   0.074  -0.148  -0.001   0.088  -0.049  -0.015   0.003
 -0.334   2.236  -0.316   0.515  -0.354   0.399  -3.293   0.335  -0.592   0.485  -0.036  -0.031  -0.202   0.030  -0.026  -0.012
  0.011  -0.316   2.315   0.108   0.032  -0.029   0.344  -3.363  -0.077  -0.059   0.074  -0.027   0.044  -0.030  -0.077  -0.007
  0.211   0.515   0.108   2.355  -0.440  -0.266  -0.594  -0.075  -3.370   0.591   0.233   0.004  -0.023   0.013  -0.196   0.004
 -0.096  -0.354   0.032  -0.440   2.222   0.083   0.480  -0.061   0.602  -3.261   0.023  -0.003   0.001  -0.005   0.006   0.016
 -3.108   0.399  -0.029  -0.266   0.083   5.141  -0.454  -0.018   0.308  -0.059   0.249   0.006  -0.061   0.050   0.014  -0.017
  0.389  -3.293   0.344  -0.594   0.480  -0.454   5.397  -0.275   0.613  -0.596   0.091   0.067   0.226  -0.057   0.033   0.041
 -0.037   0.335  -3.363  -0.075  -0.061  -0.018  -0.275   5.363  -0.003   0.024  -0.200   0.055  -0.102   0.073   0.083   0.020
 -0.279  -0.592  -0.077  -3.370   0.602   0.308   0.613  -0.003   5.306  -0.821  -0.439  -0.016   0.036  -0.003   0.195  -0.012
  0.074   0.485  -0.059   0.591  -3.261  -0.059  -0.596   0.024  -0.821   5.175  -0.072   0.006  -0.008  -0.014  -0.035  -0.025
 -0.148  -0.036   0.074   0.233   0.023   0.249   0.091  -0.200  -0.439  -0.072   1.926  -0.081  -0.019  -0.011   0.038   0.011
 -0.001  -0.031  -0.027   0.004  -0.003   0.006   0.067   0.055  -0.016   0.006  -0.081   0.007   0.001  -0.003   0.001   0.001
  0.088  -0.202   0.044  -0.023   0.001  -0.061   0.226  -0.102   0.036  -0.008  -0.019   0.001   0.285  -0.038  -0.007  -0.031
 -0.049   0.030  -0.030   0.013  -0.005   0.050  -0.057   0.073  -0.003  -0.014  -0.011  -0.003  -0.038   0.249   0.009   0.005
 -0.015  -0.026  -0.077  -0.196   0.006   0.014   0.033   0.083   0.195  -0.035   0.038   0.001  -0.007   0.009   0.272   0.002
  0.003  -0.012  -0.007   0.004   0.016  -0.017   0.041   0.020  -0.012  -0.025   0.011   0.001  -0.031   0.005   0.002   0.005
  0.009  -0.030  -0.050   0.028  -0.000  -0.015   0.063   0.096  -0.058  -0.000   0.020   0.002   0.003  -0.024  -0.002   0.001
 -0.003   0.005   0.008  -0.009   0.021   0.008  -0.013  -0.008   0.038  -0.035  -0.019  -0.000   0.002  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.369E+02 -.702E+02 0.621E+02   0.405E+02 0.679E+02 -.691E+02   -.218E+01 0.122E+01 0.342E+01   0.180E-02 -.134E-01 -.113E-01
   0.386E+02 -.694E+02 0.539E+02   -.368E+02 0.698E+02 -.556E+02   0.412E+00 0.503E+00 -.678E-01   -.561E-02 -.161E-01 -.193E-01
   0.334E+02 0.482E+02 -.617E+02   -.335E+02 -.500E+02 0.630E+02   -.564E+00 -.460E+00 -.102E+01   -.343E-02 0.745E-02 -.462E-04
   0.249E+02 0.938E+02 0.179E+02   -.262E+02 -.953E+02 -.156E+02   0.118E+01 0.131E+00 -.196E+01   -.466E-02 0.105E-01 0.145E-01
   0.556E+02 -.119E+03 -.767E+02   -.526E+02 0.123E+03 0.792E+02   -.163E+01 -.271E+01 -.900E-01   -.167E-01 -.396E-01 0.441E-01
   -.102E+02 0.132E+02 -.673E+02   0.941E+01 -.139E+02 0.683E+02   0.155E+01 0.142E+01 -.791E+00   0.803E-02 0.770E-02 -.293E-02
   0.121E+02 0.188E+00 0.860E+02   -.129E+02 0.149E+01 -.880E+02   0.236E+00 -.133E+01 0.263E+01   0.533E-02 0.685E-02 -.462E-02
   -.985E+02 0.165E+03 -.704E+02   0.990E+02 -.166E+03 0.723E+02   -.484E+00 0.600E+00 -.270E+00   0.132E-01 0.307E-01 0.452E-01
   0.904E+01 -.443E+02 -.267E+02   -.814E+01 0.437E+02 0.275E+02   0.294E+00 0.326E+00 0.255E+00   0.723E-03 -.862E-02 -.447E-02
   -.379E+02 0.644E+02 0.428E+02   0.382E+02 -.644E+02 -.428E+02   -.356E+00 -.638E+00 -.150E+01   0.266E-02 0.140E-01 -.148E-01
   0.181E+02 -.215E+02 0.408E+02   -.186E+02 0.213E+02 -.410E+02   -.234E+01 0.103E-01 -.588E+00   -.785E-03 -.332E-02 0.339E-02
   0.261E+02 0.632E+02 0.296E+02   -.255E+02 -.641E+02 -.325E+02   0.107E+01 0.231E+00 -.578E+00   -.449E-02 0.140E-01 -.151E-01
   -.570E+02 -.885E+02 -.472E+02   0.569E+02 0.894E+02 0.477E+02   0.406E+00 0.414E+00 -.332E+00   0.482E-02 -.160E-01 0.145E-01
   0.483E+01 -.381E+02 0.261E+02   -.621E+01 0.401E+02 -.219E+02   0.667E+00 0.769E+00 -.262E+01   0.517E-03 -.360E-02 0.368E-02
   0.262E+02 0.392E+02 -.619E+02   -.269E+02 -.390E+02 0.637E+02   0.655E+00 -.103E+01 0.367E+00   -.354E-02 0.121E-01 0.732E-02
   -.645E+01 -.356E+02 0.562E+02   0.341E+01 0.359E+02 -.550E+02   -.885E+00 0.223E+00 -.431E+00   0.130E-02 -.650E-02 -.146E-01
 -----------------------------------------------------------------------------------------------
   0.197E+01 0.328E+00 0.354E+01   0.115E-13 0.924E-13 -.426E-13   -.197E+01 -.321E+00 -.358E+01   -.853E-03 -.396E-02 0.457E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.67536      4.14388      6.44511         1.357808     -1.106531     -3.624512
      3.44515      3.05015      0.19092         2.226797      0.936524     -1.762153
      2.38019      1.37015      4.84104        -0.639322     -2.251385      0.227540
      3.05422      0.82858      2.31154        -0.093223     -1.377967      0.419270
      3.21387      3.10305      3.23733         1.343576      1.283932      2.379256
      5.50526      1.64160      5.05955         0.799730      0.694004      0.205426
      5.39712      1.83173      1.67880        -0.545575      0.348256      0.606367
      0.45719      0.35874      3.04509         0.039114     -0.516287      1.603616
      1.72446      4.44680      5.15334         1.192362     -0.310400      1.009742
      0.49698      6.41804      0.18201        -0.095475     -0.613890     -1.476827
      2.00154      4.84899      1.94994        -2.905636     -0.137458     -0.793296
      3.52707      6.44228      0.15485         1.635021     -0.696902     -3.491367
      6.41559      3.50088      3.45363         0.325218      1.277868      0.264700
      5.01702      4.89313      1.94610        -0.706796      2.782301      1.497174
      4.32730      5.69005      4.15367        -0.019075     -0.788495      2.165194
      1.40155      2.36648      0.89277        -3.914372      0.479287      0.772955
 -----------------------------------------------------------------------------------
    total drift:                                0.000152      0.002857      0.003084


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.28755465 eV

  energy  without entropy=     -175.29595574  energy(sigma->0) =     -175.29035501
 
 d Force =-0.3371335E-01[-0.507E-01,-0.167E-01]  d Energy =-0.3358112E-01-0.132E-03
 d Force = 0.8999250E+00[ 0.713E+00, 0.109E+01]  d Ewald  = 0.8996498E+00 0.275E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.287555  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.573078 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= 2.006 BETA=-1.013
     LOOP+:  cpu time    3.48: real time    3.50


----------------------------------------- Iteration   32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.27: 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  :  1608
 total energy-change (2. order) : 0.3584935E-01  (-0.3012654E-03)
 number of electron     111.9999979 magnetization 
 augmentation part       25.2921652 magnetization 

 Broyden mixing:
  rms(total) = 0.51934E-02    rms(broyden)= 0.51825E-02
  rms(prec ) = 0.10187E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6474.73998499
  -Hartree energ DENC   =     -1001.68511160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05841308
  PAW double counting   =     15405.74749467   -14553.54962817
  entropy T*S    EENTRO =         0.00762446
  eigenvalues    EBANDS =      -260.30488381
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.25177205 eV

  energy without entropy =     -175.25939651  energy(sigma->0) =     -175.25431354


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




----------------------------------------- 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) :-0.6362672E-03  (-0.6525618E-03)
 number of electron     111.9999980 magnetization 
 augmentation part       25.2902162 magnetization 

 Broyden mixing:
  rms(total) = 0.66997E-02    rms(broyden)= 0.66939E-02
  rms(prec ) = 0.15245E-01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6474.73998499
  -Hartree energ DENC   =     -1001.71927943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05775419
  PAW double counting   =     15405.23729733   -14553.03724556
  entropy T*S    EENTRO =         0.00761028
  eigenvalues    EBANDS =      -260.27418223
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.25240832 eV

  energy without entropy =     -175.26001860  energy(sigma->0) =     -175.25494508


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




----------------------------------------- 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    0.35: 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    0.64: real time    0.65

 eigenvalue-minimisations  :   905
 total energy-change (2. order) : 0.9219849E-04  (-0.1641441E-04)
 number of electron     111.9999980 magnetization 
 augmentation part       25.2902162 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6474.73998499
  -Hartree energ DENC   =     -1001.70100497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05813279
  PAW double counting   =     15405.13428302   -14552.93447494
  entropy T*S    EENTRO =         0.00762158
  eigenvalues    EBANDS =      -260.29175350
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.25231612 eV

  energy without entropy =     -175.25993770  energy(sigma->0) =     -175.25485664


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




 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 -36.2851       2 -36.7962       3 -36.5026       4 -36.3500       5 -33.7665
       6 -34.2308       7 -33.7046       8 -33.7235       9 -34.8640      10 -34.7627
      11 -34.6396      12 -34.6015      13 -38.7650      14 -38.7578      15 -38.7527
      16 -38.8440
 
 
 
 E-fermi :   6.4759     XC(G=0): -12.6402     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7963      2.00000
      2     -24.6673      2.00000
      3     -24.6003      2.00000
      4     -24.4362      2.00000
      5     -24.3089      2.00000
      6     -24.2618      2.00000
      7     -24.2137      2.00000
      8     -24.1713      2.00000
      9     -24.0274      2.00000
     10     -24.0192      2.00000
     11     -23.9743      2.00000
     12     -23.4317      2.00000
     13      -1.3868      2.00000
     14       1.0882      2.00000
     15       1.3188      2.00000
     16       1.5113      2.00000
     17       1.6347      2.00000
     18       1.7020      2.00000
     19       1.8803      2.00000
     20       2.0045      2.00000
     21       2.1357      2.00000
     22       2.1630      2.00000
     23       2.2798      2.00000
     24       2.5149      2.00000
     25       2.6901      2.00000
     26       2.7950      2.00000
     27       2.7999      2.00000
     28       2.9506      2.00000
     29       3.1773      2.00000
     30       3.2717      2.00000
     31       3.3368      2.00000
     32       3.5488      2.00000
     33       3.6210      2.00000
     34       3.6695      2.00000
     35       3.7641      2.00000
     36       3.8579      2.00000
     37       3.9504      2.00000
     38       4.1564      2.00000
     39       4.2690      2.00000
     40       4.3132      2.00000
     41       4.4362      2.00000
     42       4.6026      2.00000
     43       4.6699      2.00000
     44       4.7756      2.00000
     45       4.8850      2.00000
     46       5.0189      2.00000
     47       5.1642      2.00000
     48       5.2713      2.00000
     49       5.3368      2.00000
     50       5.6003      2.00000
     51       5.6295      2.00000
     52       5.7597      2.00000
     53       5.9658      2.00000
     54       6.0774      2.00003
     55       6.1764      2.00250
     56       6.3750      1.99758
     57       6.8476     -0.00012
     58       7.0241     -0.00000
     59       7.1711     -0.00000
     60       7.3230     -0.00000
     61       7.3890     -0.00000
     62       7.5997     -0.00000
     63       7.7175     -0.00000
     64       7.7876     -0.00000
     65       7.9337     -0.00000
     66       7.9984     -0.00000
     67       8.1175     -0.00000
     68       8.2415     -0.00000
     69       8.3997     -0.00000
     70       8.5359     -0.00000
     71       8.5784     -0.00000
     72       8.6714     -0.00000
     73       8.8052     -0.00000
     74       8.9325     -0.00000
     75       9.0688     -0.00000
     76       9.1762     -0.00000
     77       9.3968     -0.00000
     78       9.4762     -0.00000
     79       9.5071     -0.00000
     80       9.6275     -0.00000
     81       9.7554     -0.00000
     82       9.8790      0.00000
     83      10.0709      0.00000
     84      10.1705      0.00000
     85      10.2517      0.00000
     86      10.4200      0.00000
     87      10.4536      0.00000
     88      10.4753      0.00000
     89      10.7033      0.00000
     90      10.7273      0.00000
     91      10.9178      0.00000
     92      11.0434      0.00000
     93      11.1250      0.00000
     94      11.1898      0.00000
     95      11.2411      0.00000
     96      11.4251      0.00000
     97      11.6169      0.00000
     98      11.7169      0.00000
     99      11.8891      0.00000
    100      12.0078      0.00000
    101      12.1908      0.00000
    102      12.4404      0.00000
    103      12.5642      0.00000
    104      12.8833      0.00000
    105      13.1581      0.00000
    106      14.8573      0.00000
    107      15.2791      0.00000
    108      15.7667      0.00000
    109      15.9845      0.00000
    110      16.3827      0.00000
    111      16.6404      0.00000
    112      16.9845      0.00000
    113      17.0936      0.00000
    114      17.4542      0.00000
    115      17.6567      0.00000
    116      18.0500      0.00000
    117      18.1738      0.00000
    118      18.3370      0.00000
    119      18.7882      0.00000
    120      19.0801      0.00000
    121      19.0862      0.00000
    122      19.3854      0.00000
    123      19.5248      0.00000
    124      19.9242      0.00000
    125      20.1347      0.00000
    126      20.2632      0.00000
    127      20.3813      0.00000
    128      20.4078      0.00000
    129      20.4590      0.00000
    130      20.6742      0.00000
    131      20.8620      0.00000
    132      21.0410      0.00000
    133      21.2546      0.00000
    134      21.5555      0.00000
    135      21.6384      0.00000
    136      21.7645      0.00000
    137      21.9589      0.00000
    138      22.0950      0.00000
    139      22.2851      0.00000
    140      22.6512      0.00000
    141      22.8374      0.00000
    142      22.9239      0.00000
    143      23.1317      0.00000
    144      23.3501      0.00000
    145      23.3618      0.00000
    146      23.5603      0.00000
    147      23.7890      0.00000
    148      23.9063      0.00000
    149      24.1488      0.00000
    150      24.4758      0.00000
    151      24.6007      0.00000
    152      24.7322      0.00000
    153      24.9272      0.00000
    154      25.0615      0.00000
    155      25.2687      0.00000
    156      25.5963      0.00000
    157      25.7347      0.00000
    158      25.8942      0.00000
    159      26.0188      0.00000
    160      26.4181      0.00000
    161      26.6532      0.00000
    162      26.8241      0.00000
    163      27.0502      0.00000
    164      27.1295      0.00000
    165      27.3865      0.00000
    166      27.6479      0.00000
    167      27.9877      0.00000
    168      28.1084      0.00000
    169      28.1566      0.00000
    170      28.4022      0.00000
    171      28.5479      0.00000
    172      28.6773      0.00000
    173      28.9501      0.00000
    174      29.1045      0.00000
    175      29.3609      0.00000
    176      29.5090      0.00000
    177      29.6748      0.00000
    178      29.7716      0.00000
    179      30.1129      0.00000
    180      30.2904      0.00000
    181      30.4089      0.00000
    182      30.5343      0.00000
    183      30.6775      0.00000
    184      31.1083      0.00000
    185      31.3047      0.00000
    186      31.4140      0.00000
    187      31.6461      0.00000
    188      31.9112      0.00000
    189      32.1545      0.00000
    190      32.2519      0.00000
    191      32.4395      0.00000
    192      32.5375      0.00000
    193      32.6362      0.00000
    194      32.7710      0.00000
    195      32.9561      0.00000
    196      33.1587      0.00000
    197      33.3608      0.00000
    198      33.4533      0.00000
    199      33.5052      0.00000
    200      33.7928      0.00000
    201      33.8726      0.00000
    202      34.0517      0.00000
    203      34.0981      0.00000
    204      34.2705      0.00000
    205      34.3598      0.00000
    206      34.4618      0.00000
    207      34.5185      0.00000
    208      34.6182      0.00000
    209      34.6401      0.00000
    210      34.8179      0.00000
    211      34.8746      0.00000
    212      34.9403      0.00000
    213      35.2059      0.00000
    214      35.3519      0.00000
    215      35.5905      0.00000
    216      35.7002      0.00000
    217      36.0109      0.00000
    218      36.2652      0.00000
    219      36.3907      0.00000
    220      36.5132      0.00000
    221      36.7123      0.00000
    222      36.7234      0.00000
    223      36.9170      0.00000
    224      37.1257      0.00000
    225      37.2400      0.00000
    226      37.3841      0.00000
    227      37.5806      0.00000
    228      37.6685      0.00000
    229      37.8008      0.00000
    230      38.1256      0.00000
    231      38.2003      0.00000
    232      38.2602      0.00000
    233      38.4243      0.00000
    234      38.4546      0.00000
    235      38.7203      0.00000
    236      38.7625      0.00000
    237      38.8706      0.00000
    238      38.9996      0.00000
    239      39.2161      0.00000
    240      39.2728      0.00000
    241      39.3462      0.00000
    242      39.5271      0.00000
    243      39.6533      0.00000
    244      39.7075      0.00000
    245      39.9041      0.00000
    246      39.9537      0.00000
    247      40.2336      0.00000
    248      40.4642      0.00000
    249      40.5779      0.00000
    250      40.7079      0.00000
    251      40.8865      0.00000
    252      40.9440      0.00000
    253      41.0655      0.00000
    254      41.2829      0.00000
    255      41.3915      0.00000
    256      41.4456      0.00000
    257      41.5114      0.00000
    258      41.5188      0.00000
    259      41.5705      0.00000
    260      41.6423      0.00000
    261      41.6539      0.00000
    262      41.6784      0.00000
    263      41.6957      0.00000
    264      41.7411      0.00000
    265      41.7744      0.00000
    266      41.7925      0.00000
    267      41.8275      0.00000
    268      41.8706      0.00000
    269      41.8826      0.00000
    270      41.8979      0.00000
    271      41.9425      0.00000
    272      41.9529      0.00000
    273      42.0265      0.00000
    274      42.0797      0.00000
    275      42.0992      0.00000
    276      42.1000      0.00000
    277      42.1515      0.00000
    278      42.1744      0.00000
    279      42.2004      0.00000
    280      42.2182      0.00000
    281      42.2429      0.00000
    282      42.3175      0.00000
    283      42.3268      0.00000
    284      42.3534      0.00000
    285      42.3869      0.00000
    286      42.4076      0.00000
    287      42.5015      0.00000
    288      42.5298      0.00000
    289      42.6300      0.00000
    290      42.6425      0.00000
    291      42.8097      0.00000
    292      42.9191      0.00000
    293      42.9749      0.00000
    294      43.1708      0.00000
    295      43.2995      0.00000
    296      43.5649      0.00000
    297      43.8411      0.00000
    298      43.9982      0.00000
    299      44.1172      0.00000
    300      44.2792      0.00000
    301      44.3352      0.00000
    302      44.4980      0.00000
    303      44.6768      0.00000
    304      44.8084      0.00000
    305      45.0012      0.00000
    306      45.1434      0.00000
    307      45.3515      0.00000
    308      45.4926      0.00000
    309      45.5666      0.00000
    310      45.8594      0.00000
    311      45.9209      0.00000
    312      46.1403      0.00000
    313      46.3236      0.00000
    314      46.3474      0.00000
    315      46.4927      0.00000
    316      46.6051      0.00000
    317      46.7206      0.00000
    318      47.0408      0.00000
    319      47.0969      0.00000
    320      47.1312      0.00000
    321      47.1948      0.00000
    322      47.3068      0.00000
    323      47.3846      0.00000
    324      47.4625      0.00000
    325      47.4919      0.00000
    326      47.5640      0.00000
    327      47.6529      0.00000
    328      47.6800      0.00000
    329      47.7405      0.00000
    330      47.7636      0.00000
    331      47.8450      0.00000
    332      47.8895      0.00000
    333      47.9248      0.00000
    334      48.0502      0.00000
    335      48.1577      0.00000
    336      48.2730      0.00000
    337      48.4357      0.00000
    338      48.4855      0.00000
    339      48.5780      0.00000
    340      48.6793      0.00000
    341      48.8025      0.00000
    342      48.9684      0.00000
    343      49.0247      0.00000
    344      49.2350      0.00000
    345      49.3942      0.00000
    346      49.5155      0.00000
    347      49.8029      0.00000
    348      50.1009      0.00000
    349      50.2665      0.00000
    350      50.3641      0.00000
    351      50.5443      0.00000
    352      50.6588      0.00000
    353      50.7748      0.00000
    354      50.9525      0.00000
    355      51.0018      0.00000
    356      51.1757      0.00000
    357      51.3771      0.00000
    358      51.6144      0.00000
    359      51.7490      0.00000
    360      51.9237      0.00000
    361      52.2031      0.00000
    362      52.2379      0.00000
    363      52.4408      0.00000
    364      52.5760      0.00000
    365      52.7726      0.00000
    366      52.7996      0.00000
    367      52.9409      0.00000
    368      53.1313      0.00000
    369      53.2708      0.00000
    370      53.4913      0.00000
    371      53.5776      0.00000
    372      53.6533      0.00000
    373      53.7991      0.00000
    374      53.8507      0.00000
    375      54.0198      0.00000
    376      54.0579      0.00000
    377      54.1508      0.00000
    378      54.3318      0.00000
    379      54.4877      0.00000
    380      54.6537      0.00000
    381      54.6970      0.00000
    382      54.8952      0.00000
    383      55.0831      0.00000
    384      55.2504      0.00000
    385      55.3097      0.00000
    386      55.4757      0.00000
    387      55.5449      0.00000
    388      55.5935      0.00000
    389      55.8997      0.00000
    390      55.9842      0.00000
    391      56.0669      0.00000
    392      56.2589      0.00000
    393      56.3224      0.00000
    394      56.6013      0.00000
    395      56.6501      0.00000
    396      56.7462      0.00000
    397      57.1229      0.00000
    398      57.2264      0.00000
    399      57.3285      0.00000
    400      57.4610      0.00000
    401      57.5256      0.00000
    402      57.8086      0.00000
    403      57.9327      0.00000
    404      57.9992      0.00000
    405      58.0759      0.00000
    406      58.1685      0.00000
    407      58.3444      0.00000
    408      58.5113      0.00000
    409      58.5402      0.00000
    410      58.8156      0.00000
    411      58.9087      0.00000
    412      59.0240      0.00000
    413      59.0800      0.00000
    414      59.2994      0.00000
    415      59.3881      0.00000
    416      59.4630      0.00000
    417      59.4961      0.00000
    418      59.5451      0.00000
    419      59.7752      0.00000
    420      60.0595      0.00000
    421      60.0895      0.00000
    422      60.1710      0.00000
    423      60.2805      0.00000
    424      60.4872      0.00000
    425      60.5898      0.00000
    426      60.7584      0.00000
    427      60.7946      0.00000
    428      61.0737      0.00000
    429      61.2963      0.00000
    430      61.3680      0.00000
    431      61.4658      0.00000
    432      61.5078      0.00000
    433      61.6641      0.00000
    434      61.7432      0.00000
    435      61.9620      0.00000
    436      62.0795      0.00000
    437      62.2012      0.00000
    438      62.3782      0.00000
    439      62.5163      0.00000
    440      62.6976      0.00000
    441      62.7810      0.00000
    442      62.9236      0.00000
    443      63.0619      0.00000
    444      63.1985      0.00000
    445      63.4132      0.00000
    446      63.6067      0.00000
    447      63.6703      0.00000
    448      63.7534      0.00000
    449      63.8571      0.00000
    450      64.0382      0.00000
    451      64.1071      0.00000
    452      64.1615      0.00000
    453      64.3273      0.00000
    454      64.4547      0.00000
    455      64.5965      0.00000
    456      64.6324      0.00000
    457      64.7387      0.00000
    458      64.8010      0.00000
    459      65.0998      0.00000
    460      65.1947      0.00000
    461      65.3077      0.00000
    462      65.4365      0.00000
    463      65.6017      0.00000
    464      65.7488      0.00000
    465      65.9191      0.00000
    466      66.0726      0.00000
    467      66.2841      0.00000
    468      66.3405      0.00000
    469      66.5291      0.00000
    470      66.6652      0.00000
    471      66.8037      0.00000
    472      66.8841      0.00000
    473      67.0524      0.00000
    474      67.2322      0.00000
    475      67.3134      0.00000
    476      67.6795      0.00000
    477      67.6956      0.00000
    478      68.0358      0.00000
    479      68.2173      0.00000
    480      68.6176      0.00000
    481      68.7565      0.00000
    482      68.8497      0.00000
    483      69.2393      0.00000
    484      69.5277      0.00000
    485      69.6712      0.00000
    486      69.7556      0.00000
    487      69.8880      0.00000
    488      70.0381      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
 -7.159   0.010   0.010  -0.028  -0.001  -7.386   0.010   0.010
  0.010  -7.175  -0.017  -0.005   0.027   0.010  -7.402  -0.017
  0.010  -0.017  -7.199   0.009  -0.003   0.010  -0.017  -7.426
 -0.028  -0.005   0.009  -7.184   0.004  -0.028  -0.005   0.009
 -0.001   0.027  -0.003   0.004  -7.167  -0.001   0.027  -0.003
 -7.386   0.010   0.010  -0.028  -0.001  -7.602   0.010   0.010
  0.010  -7.402  -0.017  -0.005   0.027   0.010  -7.618  -0.016
  0.010  -0.017  -7.426   0.009  -0.003   0.010  -0.016  -7.641
 -0.028  -0.005   0.009  -7.410   0.004  -0.028  -0.005   0.009
 -0.001   0.027  -0.003   0.004  -7.394  -0.001   0.027  -0.003
  0.005   0.022   0.015  -0.006   0.001   0.005   0.022   0.016
  0.010   0.043   0.031  -0.010   0.002   0.010   0.044   0.032
 -0.048   0.118  -0.004  -0.010  -0.042  -0.049   0.118  -0.004
 -0.010   0.065   0.169  -0.076  -0.002  -0.010   0.066   0.170
  0.031  -0.010   0.018   0.113  -0.059   0.031  -0.010   0.018
 -0.064   0.155  -0.007  -0.012  -0.055  -0.064   0.156  -0.007
 -0.012   0.084   0.219  -0.098  -0.002  -0.012   0.085   0.221
  0.041  -0.012   0.024   0.150  -0.076   0.041  -0.012   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.075  -0.327   0.028   0.219  -0.094  -3.128   0.379  -0.058  -0.291   0.071  -0.153  -0.001   0.090  -0.053  -0.020   0.003
 -0.327   2.255  -0.343   0.542  -0.370   0.390  -3.313   0.372  -0.627   0.508  -0.035  -0.032  -0.204   0.033  -0.029  -0.013
  0.028  -0.343   2.320   0.135   0.031  -0.051   0.382  -3.367  -0.113  -0.059   0.089  -0.029   0.052  -0.026  -0.084  -0.008
  0.219   0.542   0.135   2.376  -0.450  -0.278  -0.627  -0.109  -3.397   0.605   0.221   0.005  -0.025   0.007  -0.196   0.005
 -0.094  -0.370   0.031  -0.450   2.243   0.080   0.501  -0.061   0.618  -3.285   0.018  -0.002   0.003  -0.004   0.007   0.017
 -3.128   0.390  -0.051  -0.278   0.080   5.170  -0.446   0.009   0.327  -0.058   0.255   0.005  -0.062   0.054   0.021  -0.017
  0.379  -3.313   0.382  -0.627   0.501  -0.446   5.422  -0.321   0.653  -0.626   0.091   0.069   0.226  -0.063   0.037   0.044
 -0.058   0.372  -3.367  -0.109  -0.061   0.009  -0.321   5.372   0.041   0.026  -0.218   0.060  -0.110   0.067   0.091   0.021
 -0.291  -0.627  -0.113  -3.397   0.618   0.327   0.653   0.041   5.345  -0.838  -0.427  -0.018   0.040   0.005   0.195  -0.013
  0.071   0.508  -0.059   0.605  -3.285  -0.058  -0.626   0.026  -0.838   5.202  -0.070   0.005  -0.012  -0.014  -0.037  -0.026
 -0.153  -0.035   0.089   0.221   0.018   0.255   0.091  -0.218  -0.427  -0.070   1.919  -0.081  -0.016  -0.013   0.038   0.012
 -0.001  -0.032  -0.029   0.005  -0.002   0.005   0.069   0.060  -0.018   0.005  -0.081   0.007   0.001  -0.003   0.001   0.001
  0.090  -0.204   0.052  -0.025   0.003  -0.062   0.226  -0.110   0.040  -0.012  -0.016   0.001   0.285  -0.038  -0.006  -0.031
 -0.053   0.033  -0.026   0.007  -0.004   0.054  -0.063   0.067   0.005  -0.014  -0.013  -0.003  -0.038   0.245   0.010   0.005
 -0.020  -0.029  -0.084  -0.196   0.007   0.021   0.037   0.091   0.195  -0.037   0.038   0.001  -0.006   0.010   0.272   0.002
  0.003  -0.013  -0.008   0.005   0.017  -0.017   0.044   0.021  -0.013  -0.026   0.012   0.001  -0.031   0.005   0.002   0.005
  0.010  -0.031  -0.052   0.029  -0.000  -0.015   0.066   0.102  -0.061  -0.000   0.021   0.002   0.002  -0.024  -0.002   0.001
 -0.004   0.006   0.008  -0.011   0.021   0.009  -0.014  -0.009   0.040  -0.036  -0.019  -0.000   0.002  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.373E+02 -.683E+02 0.638E+02   0.409E+02 0.659E+02 -.712E+02   -.219E+01 0.123E+01 0.363E+01   -.411E-02 -.172E-02 -.403E-04
   0.377E+02 -.690E+02 0.535E+02   -.358E+02 0.694E+02 -.552E+02   0.398E+00 0.471E+00 0.597E-01   0.555E-02 0.371E-02 0.293E-03
   0.338E+02 0.469E+02 -.594E+02   -.338E+02 -.485E+02 0.604E+02   -.527E+00 -.578E+00 -.109E+01   0.120E-02 -.313E-03 -.171E-02
   0.221E+02 0.931E+02 0.176E+02   -.232E+02 -.946E+02 -.154E+02   0.124E+01 0.110E+00 -.175E+01   0.327E-02 -.437E-02 -.252E-02
   0.556E+02 -.118E+03 -.783E+02   -.526E+02 0.122E+03 0.811E+02   -.161E+01 -.247E+01 -.206E+00   0.332E-02 0.366E-02 0.114E-03
   -.125E+02 0.141E+02 -.659E+02   0.119E+02 -.148E+02 0.667E+02   0.149E+01 0.144E+01 -.715E+00   -.258E-04 0.212E-02 -.187E-02
   0.141E+02 0.173E+00 0.873E+02   -.150E+02 0.154E+01 -.896E+02   0.281E+00 -.132E+01 0.262E+01   -.369E-02 -.175E-02 -.507E-02
   -.960E+02 0.164E+03 -.755E+02   0.964E+02 -.165E+03 0.777E+02   -.481E+00 0.513E+00 -.336E+00   -.731E-02 -.418E-02 0.151E-02
   0.100E+02 -.439E+02 -.262E+02   -.913E+01 0.432E+02 0.269E+02   0.266E+00 0.316E+00 0.252E+00   -.803E-03 0.844E-04 0.408E-03
   -.367E+02 0.632E+02 0.453E+02   0.370E+02 -.631E+02 -.453E+02   -.401E+00 -.548E+00 -.155E+01   -.353E-02 -.201E-02 0.156E-02
   0.173E+02 -.204E+02 0.408E+02   -.179E+02 0.203E+02 -.411E+02   -.228E+01 -.207E-01 -.701E+00   -.111E-03 0.844E-03 0.399E-03
   0.252E+02 0.620E+02 0.281E+02   -.247E+02 -.629E+02 -.308E+02   0.103E+01 0.373E+00 -.555E+00   0.313E-02 -.102E-02 0.297E-02
   -.570E+02 -.881E+02 -.492E+02   0.570E+02 0.889E+02 0.498E+02   0.417E+00 0.412E+00 -.247E+00   -.175E-02 0.202E-02 0.450E-03
   0.570E+01 -.384E+02 0.247E+02   -.719E+01 0.406E+02 -.202E+02   0.609E+00 0.701E+00 -.284E+01   0.110E-02 -.368E-04 -.178E-02
   0.249E+02 0.395E+02 -.607E+02   -.256E+02 -.393E+02 0.623E+02   0.670E+00 -.103E+01 0.332E+00   0.273E-02 -.255E-02 -.142E-02
   -.487E+01 -.363E+02 0.574E+02   0.176E+01 0.366E+02 -.562E+02   -.939E+00 0.308E+00 -.446E+00   0.173E-06 0.307E-02 0.102E-02
 -----------------------------------------------------------------------------------------------
   0.204E+01 0.102E+00 0.355E+01   0.395E-13 -.497E-13 -.711E-14   -.204E+01 -.924E-01 -.354E+01   -.103E-02 -.242E-02 -.569E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.67415      4.14802      6.45055         1.423318     -1.269794     -3.756117
      3.44394      3.04910      0.18448         2.273992      0.897839     -1.599650
      2.37518      1.37248      4.85117        -0.553146     -2.209930     -0.045582
      3.04389      0.83074      2.31098         0.128000     -1.443326      0.465220
      3.21649      3.11169      3.23035         1.367100      1.058020      2.594160
      5.49922      1.64264      5.06535         0.909428      0.686992      0.134967
      5.39432      1.83041      1.69182        -0.632036      0.399900      0.286452
      0.46573      0.35930      3.03123        -0.111577     -0.562764      1.919407
      1.72571      4.44542      5.15510         1.157785     -0.318612      0.941852
      0.50228      6.41363      0.18779        -0.147297     -0.455474     -1.555997
      1.99870      4.85087      1.95448        -2.822327     -0.138291     -0.939827
      3.52438      6.42973      0.14374         1.536956     -0.503330     -3.269494
      6.41348      3.50312      3.45059         0.376619      1.242382      0.420265
      5.02450      4.89555      1.93911        -0.881261      2.891147      1.649294
      4.32488      5.69679      4.15472         0.028019     -0.837229      1.988265
      1.40571      2.36286      0.89736        -4.049203      0.569518      0.768509
 -----------------------------------------------------------------------------------
    total drift:                                0.004369      0.007049      0.001724


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.25231612 eV

  energy  without entropy=     -175.25993770  energy(sigma->0) =     -175.25485664
 
 d Force =-0.3545841E-01[-0.523E-01,-0.186E-01]  d Energy =-0.3523854E-01-0.220E-03
 d Force = 0.1103261E+01[ 0.925E+00, 0.128E+01]  d Ewald  = 0.1102965E+01 0.297E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.252316  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.537840 eV

  maximum distance moved by ions :      0.27E-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= 2.008 BETA=-1.015
     LOOP+:  cpu time    3.39: real time    3.40


----------------------------------------- Iteration   33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.30: real time    1.30
       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    1.34: real time    1.35

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.3621999E-01  (-0.1431059E-03)
 number of electron     111.9999992 magnetization 
 augmentation part       25.2955143 magnetization 

 Broyden mixing:
  rms(total) = 0.74609E-02    rms(broyden)= 0.74532E-02
  rms(prec ) = 0.10811E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6476.07014416
  -Hartree energ DENC   =     -1000.33854266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.06652862
  PAW double counting   =     15408.04663751   -14555.81753936
  entropy T*S    EENTRO =         0.00768468
  eigenvalues    EBANDS =      -260.30888616
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.21618832 eV

  energy without entropy =     -175.22387300  energy(sigma->0) =     -175.21874988


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




----------------------------------------- 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    0.38: 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) :-0.5743708E-03  (-0.6808360E-03)
 number of electron     111.9999992 magnetization 
 augmentation part       25.2957607 magnetization 

 Broyden mixing:
  rms(total) = 0.62456E-02    rms(broyden)= 0.62383E-02
  rms(prec ) = 0.12245E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6476.07014416
  -Hartree energ DENC   =     -1000.36514791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.06555827
  PAW double counting   =     15409.70838895   -14557.47854214
  entropy T*S    EENTRO =         0.00813642
  eigenvalues    EBANDS =      -260.28502604
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.21676269 eV

  energy without entropy =     -175.22489911  energy(sigma->0) =     -175.21947483


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




----------------------------------------- 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    0.36: real time    0.36
    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  :   931
 total energy-change (2. order) :-0.1616930E-04  (-0.1388488E-04)
 number of electron     111.9999992 magnetization 
 augmentation part       25.2957607 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6476.07014416
  -Hartree energ DENC   =     -1000.35564973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.06585938
  PAW double counting   =     15409.98162136   -14557.75143404
  entropy T*S    EENTRO =         0.00768565
  eigenvalues    EBANDS =      -260.29412902
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.21677886 eV

  energy without entropy =     -175.22446451  energy(sigma->0) =     -175.21934075


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




 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 -36.2775       2 -36.7963       3 -36.4985       4 -36.3459       5 -33.7582
       6 -34.2460       7 -33.7076       8 -33.7056       9 -34.8688      10 -34.7557
      11 -34.6188      12 -34.5929      13 -38.7620      14 -38.7548      15 -38.7547
      16 -38.8492
 
 
 
 E-fermi :   6.4626     XC(G=0): -12.6392     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8024      2.00000
      2     -24.6714      2.00000
      3     -24.6075      2.00000
      4     -24.4419      2.00000
      5     -24.3021      2.00000
      6     -24.2539      2.00000
      7     -24.2134      2.00000
      8     -24.1658      2.00000
      9     -24.0276      2.00000
     10     -24.0124      2.00000
     11     -23.9689      2.00000
     12     -23.4145      2.00000
     13      -1.3875      2.00000
     14       1.0920      2.00000
     15       1.3131      2.00000
     16       1.5097      2.00000
     17       1.6286      2.00000
     18       1.6988      2.00000
     19       1.8731      2.00000
     20       2.0013      2.00000
     21       2.1298      2.00000
     22       2.1634      2.00000
     23       2.2728      2.00000
     24       2.5127      2.00000
     25       2.6897      2.00000
     26       2.8017      2.00000
     27       2.8062      2.00000
     28       2.9456      2.00000
     29       3.1822      2.00000
     30       3.2698      2.00000
     31       3.3295      2.00000
     32       3.5456      2.00000
     33       3.6260      2.00000
     34       3.6696      2.00000
     35       3.7708      2.00000
     36       3.8459      2.00000
     37       3.9484      2.00000
     38       4.1505      2.00000
     39       4.2798      2.00000
     40       4.3174      2.00000
     41       4.4373      2.00000
     42       4.6031      2.00000
     43       4.6723      2.00000
     44       4.7776      2.00000
     45       4.8882      2.00000
     46       5.0098      2.00000
     47       5.1667      2.00000
     48       5.2706      2.00000
     49       5.3408      2.00000
     50       5.6097      2.00000
     51       5.6383      2.00000
     52       5.7554      2.00000
     53       5.9751      2.00000
     54       6.0742      2.00005
     55       6.1675      2.00294
     56       6.3619      1.99707
     57       6.8477     -0.00006
     58       7.0249     -0.00000
     59       7.1954     -0.00000
     60       7.3336     -0.00000
     61       7.3896     -0.00000
     62       7.6090     -0.00000
     63       7.7112     -0.00000
     64       7.7943     -0.00000
     65       7.9355     -0.00000
     66       8.0132     -0.00000
     67       8.1086     -0.00000
     68       8.2413     -0.00000
     69       8.3845     -0.00000
     70       8.5326     -0.00000
     71       8.5933     -0.00000
     72       8.6674     -0.00000
     73       8.7985     -0.00000
     74       8.9323     -0.00000
     75       9.0621     -0.00000
     76       9.1668     -0.00000
     77       9.4036     -0.00000
     78       9.4757     -0.00000
     79       9.5106     -0.00000
     80       9.6234     -0.00000
     81       9.7645      0.00000
     82       9.8842      0.00000
     83      10.0779      0.00000
     84      10.1942      0.00000
     85      10.2421      0.00000
     86      10.4200      0.00000
     87      10.4519      0.00000
     88      10.4717      0.00000
     89      10.6865      0.00000
     90      10.7207      0.00000
     91      10.9234      0.00000
     92      11.0306      0.00000
     93      11.1188      0.00000
     94      11.1853      0.00000
     95      11.2478      0.00000
     96      11.4439      0.00000
     97      11.6249      0.00000
     98      11.7326      0.00000
     99      11.9114      0.00000
    100      11.9965      0.00000
    101      12.1992      0.00000
    102      12.4378      0.00000
    103      12.5665      0.00000
    104      12.8821      0.00000
    105      13.1610      0.00000
    106      14.8462      0.00000
    107      15.2874      0.00000
    108      15.7728      0.00000
    109      16.0142      0.00000
    110      16.3882      0.00000
    111      16.6325      0.00000
    112      16.9615      0.00000
    113      17.0896      0.00000
    114      17.4496      0.00000
    115      17.6606      0.00000
    116      18.0659      0.00000
    117      18.1938      0.00000
    118      18.3377      0.00000
    119      18.7806      0.00000
    120      19.0693      0.00000
    121      19.0917      0.00000
    122      19.3752      0.00000
    123      19.5092      0.00000
    124      19.9549      0.00000
    125      20.1295      0.00000
    126      20.2694      0.00000
    127      20.3675      0.00000
    128      20.4313      0.00000
    129      20.4621      0.00000
    130      20.6703      0.00000
    131      20.8723      0.00000
    132      21.0601      0.00000
    133      21.2492      0.00000
    134      21.5543      0.00000
    135      21.6283      0.00000
    136      21.7839      0.00000
    137      21.9779      0.00000
    138      22.0895      0.00000
    139      22.3044      0.00000
    140      22.6688      0.00000
    141      22.8420      0.00000
    142      22.8991      0.00000
    143      23.1393      0.00000
    144      23.3672      0.00000
    145      23.3811      0.00000
    146      23.5382      0.00000
    147      23.7751      0.00000
    148      23.9030      0.00000
    149      24.1388      0.00000
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    242      39.5197      0.00000
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    244      39.7235      0.00000
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    247      40.2422      0.00000
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    272      41.9514      0.00000
    273      42.0326      0.00000
    274      42.0784      0.00000
    275      42.0993      0.00000
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    333      47.9319      0.00000
    334      48.0534      0.00000
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    390      55.9681      0.00000
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    400      57.4462      0.00000
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    413      59.0759      0.00000
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    415      59.3746      0.00000
    416      59.4523      0.00000
    417      59.5134      0.00000
    418      59.5328      0.00000
    419      59.7640      0.00000
    420      60.0446      0.00000
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    423      60.2823      0.00000
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    426      60.7547      0.00000
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    428      61.0687      0.00000
    429      61.2950      0.00000
    430      61.3707      0.00000
    431      61.4859      0.00000
    432      61.5132      0.00000
    433      61.6825      0.00000
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    436      62.0800      0.00000
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    441      62.7705      0.00000
    442      62.9062      0.00000
    443      63.0644      0.00000
    444      63.1983      0.00000
    445      63.4163      0.00000
    446      63.6216      0.00000
    447      63.6656      0.00000
    448      63.7269      0.00000
    449      63.8541      0.00000
    450      64.0439      0.00000
    451      64.1191      0.00000
    452      64.1724      0.00000
    453      64.3320      0.00000
    454      64.4568      0.00000
    455      64.6053      0.00000
    456      64.6433      0.00000
    457      64.7289      0.00000
    458      64.8213      0.00000
    459      65.1024      0.00000
    460      65.1741      0.00000
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    473      67.0399      0.00000
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    477      67.7143      0.00000
    478      68.0147      0.00000
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    480      68.6091      0.00000
    481      68.7594      0.00000
    482      68.8585      0.00000
    483      69.2376      0.00000
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    485      69.6180      0.00000
    486      69.6702      0.00000
    487      69.8920      0.00000
    488      70.0337      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
 -7.157   0.010   0.011  -0.028  -0.001  -7.384   0.010   0.010
  0.010  -7.175  -0.018  -0.005   0.027   0.010  -7.401  -0.017
  0.011  -0.018  -7.199   0.010  -0.003   0.010  -0.017  -7.425
 -0.028  -0.005   0.010  -7.182   0.005  -0.028  -0.005   0.010
 -0.001   0.027  -0.003   0.005  -7.165  -0.001   0.027  -0.003
 -7.384   0.010   0.010  -0.028  -0.001  -7.600   0.010   0.010
  0.010  -7.401  -0.017  -0.005   0.027   0.010  -7.618  -0.017
  0.010  -0.017  -7.425   0.010  -0.003   0.010  -0.017  -7.641
 -0.028  -0.005   0.010  -7.409   0.005  -0.028  -0.005   0.010
 -0.001   0.027  -0.003   0.005  -7.392  -0.001   0.027  -0.003
  0.005   0.022   0.016  -0.006   0.001   0.005   0.023   0.017
  0.010   0.044   0.033  -0.011   0.002   0.010   0.045   0.034
 -0.050   0.122  -0.005  -0.010  -0.045  -0.050   0.122  -0.005
 -0.010   0.069   0.175  -0.078  -0.002  -0.010   0.070   0.176
  0.033  -0.010   0.018   0.117  -0.060   0.033  -0.010   0.018
 -0.065   0.160  -0.008  -0.012  -0.058  -0.066   0.161  -0.007
 -0.012   0.089   0.227  -0.100  -0.002  -0.013   0.090   0.229
  0.044  -0.012   0.024   0.155  -0.077   0.044  -0.013   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.097  -0.318   0.043   0.229  -0.092  -3.160   0.367  -0.077  -0.303   0.069  -0.157  -0.001   0.092  -0.056  -0.024   0.003
 -0.318   2.277  -0.369   0.567  -0.386   0.378  -3.341   0.406  -0.659   0.529  -0.034  -0.033  -0.206   0.037  -0.031  -0.015
  0.043  -0.369   2.331   0.157   0.031  -0.070   0.416  -3.380  -0.143  -0.058   0.103  -0.031   0.059  -0.022  -0.090  -0.008
  0.229   0.567   0.157   2.403  -0.459  -0.290  -0.660  -0.140  -3.432   0.617   0.212   0.006  -0.027   0.000  -0.196   0.005
 -0.092  -0.386   0.031  -0.459   2.272   0.078   0.521  -0.062   0.631  -3.321   0.014  -0.002   0.004  -0.004   0.009   0.018
 -3.160   0.378  -0.070  -0.290   0.078   5.213  -0.436   0.034   0.345  -0.058   0.262   0.005  -0.064   0.057   0.027  -0.018
  0.367  -3.341   0.416  -0.660   0.521  -0.436   5.456  -0.362   0.692  -0.653   0.092   0.071   0.225  -0.069   0.041   0.048
 -0.077   0.406  -3.380  -0.140  -0.062   0.034  -0.362   5.390   0.080   0.028  -0.236   0.063  -0.119   0.062   0.098   0.022
 -0.303  -0.659  -0.143  -3.432   0.631   0.345   0.692   0.080   5.391  -0.853  -0.416  -0.020   0.044   0.012   0.195  -0.014
  0.069   0.529  -0.058   0.617  -3.321  -0.058  -0.653   0.028  -0.853   5.242  -0.066   0.005  -0.016  -0.014  -0.039  -0.027
 -0.157  -0.034   0.103   0.212   0.014   0.262   0.092  -0.236  -0.416  -0.066   1.914  -0.082  -0.014  -0.015   0.038   0.012
 -0.001  -0.033  -0.031   0.006  -0.002   0.005   0.071   0.063  -0.020   0.005  -0.082   0.007   0.001  -0.003   0.001   0.001
  0.092  -0.206   0.059  -0.027   0.004  -0.064   0.225  -0.119   0.044  -0.016  -0.014   0.001   0.284  -0.038  -0.006  -0.031
 -0.056   0.037  -0.022   0.000  -0.004   0.057  -0.069   0.062   0.012  -0.014  -0.015  -0.003  -0.038   0.242   0.011   0.005
 -0.024  -0.031  -0.090  -0.196   0.009   0.027   0.041   0.098   0.195  -0.039   0.038   0.001  -0.006   0.011   0.273   0.002
  0.003  -0.015  -0.008   0.005   0.018  -0.018   0.048   0.022  -0.014  -0.027   0.012   0.001  -0.031   0.005   0.002   0.005
  0.010  -0.033  -0.054   0.030  -0.000  -0.016   0.070   0.107  -0.063  -0.000   0.021   0.003   0.002  -0.023  -0.002   0.001
 -0.004   0.006   0.009  -0.012   0.022   0.010  -0.015  -0.010   0.043  -0.036  -0.019  -0.000   0.002  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.377E+02 -.666E+02 0.652E+02   0.414E+02 0.639E+02 -.729E+02   -.221E+01 0.124E+01 0.382E+01   0.898E-02 -.118E-01 -.875E-02
   0.370E+02 -.685E+02 0.529E+02   -.351E+02 0.689E+02 -.545E+02   0.393E+00 0.438E+00 0.192E+00   -.235E-01 -.197E-01 -.821E-02
   0.341E+02 0.455E+02 -.571E+02   -.341E+02 -.470E+02 0.579E+02   -.491E+00 -.682E+00 -.116E+01   -.714E-02 0.853E-02 -.188E-02
   0.194E+02 0.921E+02 0.173E+02   -.203E+02 -.937E+02 -.153E+02   0.129E+01 0.936E-01 -.156E+01   -.196E-01 0.160E-01 0.146E-01
   0.558E+02 -.117E+03 -.796E+02   -.528E+02 0.120E+03 0.826E+02   -.160E+01 -.224E+01 -.311E+00   -.317E-01 -.399E-01 0.218E-01
   -.148E+02 0.150E+02 -.645E+02   0.144E+02 -.158E+02 0.652E+02   0.142E+01 0.145E+01 -.649E+00   0.136E-01 -.532E-02 -.358E-02
   0.161E+02 0.227E+00 0.885E+02   -.172E+02 0.150E+01 -.911E+02   0.325E+00 -.129E+01 0.259E+01   0.215E-01 -.127E-02 -.602E-02
   -.935E+02 0.162E+03 -.802E+02   0.937E+02 -.163E+03 0.828E+02   -.467E+00 0.422E+00 -.395E+00   0.295E-01 0.322E-01 0.177E-01
   0.110E+02 -.434E+02 -.256E+02   -.101E+02 0.427E+02 0.263E+02   0.240E+00 0.303E+00 0.243E+00   0.216E-02 -.779E-02 -.140E-02
   -.356E+02 0.620E+02 0.477E+02   0.358E+02 -.619E+02 -.477E+02   -.449E+00 -.451E+00 -.159E+01   0.112E-01 0.181E-01 -.644E-02
   0.165E+02 -.193E+02 0.409E+02   -.170E+02 0.192E+02 -.412E+02   -.220E+01 -.528E-01 -.805E+00   -.305E-02 -.522E-02 0.181E-02
   0.243E+02 0.607E+02 0.264E+02   -.239E+02 -.615E+02 -.289E+02   0.985E+00 0.508E+00 -.513E+00   -.135E-01 0.158E-01 -.117E-01
   -.571E+02 -.875E+02 -.510E+02   0.571E+02 0.884E+02 0.517E+02   0.422E+00 0.409E+00 -.163E+00   0.130E-01 -.158E-01 0.608E-02
   0.659E+01 -.386E+02 0.235E+02   -.818E+01 0.410E+02 -.188E+02   0.552E+00 0.628E+00 -.303E+01   -.182E-03 -.128E-02 0.691E-02
   0.236E+02 0.396E+02 -.594E+02   -.242E+02 -.395E+02 0.609E+02   0.688E+00 -.102E+01 0.292E+00   -.874E-02 0.110E-01 0.451E-02
   -.366E+01 -.370E+02 0.584E+02   0.496E+00 0.373E+02 -.572E+02   -.996E+00 0.388E+00 -.458E+00   0.734E-02 -.966E-02 -.850E-02
 -----------------------------------------------------------------------------------------------
   0.210E+01 -.123E+00 0.348E+01   -.235E-13 0.711E-14 0.426E-13   -.209E+01 0.146E+00 -.349E+01   -.685E-04 -.162E-01 0.170E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.67350      4.15167      6.45450         1.469868     -1.413941     -3.854840
      3.44363      3.04840      0.17735         2.291504      0.846523     -1.415265
      2.36991      1.37394      4.86135        -0.472243     -2.151151     -0.313054
      3.03354      0.83234      2.31061         0.354952     -1.488712      0.501990
      3.21970      3.12082      3.22441         1.370208      0.832329      2.782700
      5.49352      1.64398      5.07125         1.015014      0.667355      0.064991
      5.39124      1.82924      1.70505        -0.707786      0.437991     -0.033867
      0.47427      0.35963      3.01807        -0.267193     -0.606774      2.224989
      1.72721      4.44397      5.15707         1.123856     -0.328733      0.872237
      0.50758      6.40910      0.19326        -0.204694     -0.288104     -1.631416
      1.99524      4.85273      1.95884        -2.717018     -0.153419     -1.079039
      3.52200      6.41698      0.13185         1.435090     -0.322017     -3.012196
      6.41142      3.50563      3.44761         0.420676      1.213196      0.567529
      5.03184      4.89860      1.93242        -1.037187      2.979186      1.775960
      4.32245      5.70340      4.15619         0.080938     -0.881747      1.798682
      1.40906      2.35934      0.90215        -4.150253      0.665026      0.753193
 -----------------------------------------------------------------------------------
    total drift:                                0.005731      0.007009      0.002594


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.21677886 eV

  energy  without entropy=     -175.22446451  energy(sigma->0) =     -175.21934075
 
 d Force =-0.3562489E-01[-0.521E-01,-0.192E-01]  d Energy =-0.3553725E-01-0.876E-04
 d Force = 0.1330454E+01[ 0.116E+01, 0.150E+01]  d Ewald  = 0.1330159E+01 0.295E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.216779  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.502302 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= 2.008 BETA=-1.015
     LOOP+:  cpu time    3.43: real time    3.45


----------------------------------------- Iteration   34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.27: 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  :  1592
 total energy-change (2. order) : 0.3481489E-01  (-0.4256342E-03)
 number of electron     112.0000023 magnetization 
 augmentation part       25.2994096 magnetization 

 Broyden mixing:
  rms(total) = 0.42194E-02    rms(broyden)= 0.42122E-02
  rms(prec ) = 0.55920E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6477.64975698
  -Hartree energ DENC   =      -998.78704132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07235197
  PAW double counting   =     15417.19243712   -14564.92621046
  entropy T*S    EENTRO =         0.00818485
  eigenvalues    EBANDS =      -260.27833950
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.18194780 eV

  energy without entropy =     -175.19013265  energy(sigma->0) =     -175.18467609


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




----------------------------------------- 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    0.69

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.8028016E-03  (-0.8592828E-03)
 number of electron     112.0000023 magnetization 
 augmentation part       25.2992418 magnetization 

 Broyden mixing:
  rms(total) = 0.31602E-02    rms(broyden)= 0.31568E-02
  rms(prec ) = 0.53771E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  0.7977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6477.64975698
  -Hartree energ DENC   =      -998.76454457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07311906
  PAW double counting   =     15417.63013999   -14565.36620198
  entropy T*S    EENTRO =         0.00821194
  eigenvalues    EBANDS =      -260.29861041
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.18275060 eV

  energy without entropy =     -175.19096254  energy(sigma->0) =     -175.18548792


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




----------------------------------------- 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    0.36: real time    0.36
    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  :   922
 total energy-change (2. order) : 0.2558371E-04  (-0.2138959E-04)
 number of electron     112.0000023 magnetization 
 augmentation part       25.2992418 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6477.64975698
  -Hartree energ DENC   =      -998.78024460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07221520
  PAW double counting   =     15417.79804437   -14565.53365375
  entropy T*S    EENTRO =         0.00820121
  eigenvalues    EBANDS =      -260.28423052
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.18272502 eV

  energy without entropy =     -175.19092623  energy(sigma->0) =     -175.18545876


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




 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 -36.2679       2 -36.7961       3 -36.5000       4 -36.3420       5 -33.7523
       6 -34.2604       7 -33.7111       8 -33.6879       9 -34.8709      10 -34.7488
      11 -34.5990      12 -34.5832      13 -38.7586      14 -38.7499      15 -38.7547
      16 -38.8555
 
 
 
 E-fermi :   6.7494     XC(G=0): -12.6381     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8092      2.00000
      2     -24.6758      2.00000
      3     -24.6138      2.00000
      4     -24.4480      2.00000
      5     -24.2984      2.00000
      6     -24.2466      2.00000
      7     -24.2130      2.00000
      8     -24.1614      2.00000
      9     -24.0325      2.00000
     10     -24.0028      2.00000
     11     -23.9614      2.00000
     12     -23.3994      2.00000
     13      -1.3880      2.00000
     14       1.0965      2.00000
     15       1.3088      2.00000
     16       1.5094      2.00000
     17       1.6220      2.00000
     18       1.6973      2.00000
     19       1.8682      2.00000
     20       2.0001      2.00000
     21       2.1252      2.00000
     22       2.1649      2.00000
     23       2.2661      2.00000
     24       2.5118      2.00000
     25       2.6902      2.00000
     26       2.8065      2.00000
     27       2.8157      2.00000
     28       2.9404      2.00000
     29       3.1867      2.00000
     30       3.2689      2.00000
     31       3.3227      2.00000
     32       3.5425      2.00000
     33       3.6279      2.00000
     34       3.6732      2.00000
     35       3.7768      2.00000
     36       3.8350      2.00000
     37       3.9428      2.00000
     38       4.1472      2.00000
     39       4.2892      2.00000
     40       4.3203      2.00000
     41       4.4403      2.00000
     42       4.5988      2.00000
     43       4.6776      2.00000
     44       4.7811      2.00000
     45       4.8886      2.00000
     46       5.0005      2.00000
     47       5.1705      2.00000
     48       5.2640      2.00000
     49       5.3515      2.00000
     50       5.6195      2.00000
     51       5.6448      2.00000
     52       5.7501      2.00000
     53       5.9768      2.00000
     54       6.0743      2.00000
     55       6.1596      2.00000
     56       6.3546      2.00004
     57       6.8494      0.00586
     58       7.0242     -0.00589
     59       7.2134     -0.00000
     60       7.3466     -0.00000
     61       7.3881     -0.00000
     62       7.6220     -0.00000
     63       7.7022     -0.00000
     64       7.8026     -0.00000
     65       7.9358     -0.00000
     66       8.0295     -0.00000
     67       8.0991     -0.00000
     68       8.2402     -0.00000
     69       8.3709     -0.00000
     70       8.5254     -0.00000
     71       8.6120     -0.00000
     72       8.6649     -0.00000
     73       8.7899     -0.00000
     74       8.9319     -0.00000
     75       9.0521     -0.00000
     76       9.1599     -0.00000
     77       9.4105     -0.00000
     78       9.4763     -0.00000
     79       9.5153     -0.00000
     80       9.6179     -0.00000
     81       9.7700     -0.00000
     82       9.8861     -0.00000
     83      10.0878      0.00000
     84      10.2216      0.00000
     85      10.2318      0.00000
     86      10.4154      0.00000
     87      10.4442      0.00000
     88      10.4749      0.00000
     89      10.6693      0.00000
     90      10.7137      0.00000
     91      10.9239      0.00000
     92      11.0191      0.00000
     93      11.1064      0.00000
     94      11.1816      0.00000
     95      11.2608      0.00000
     96      11.4627      0.00000
     97      11.6310      0.00000
     98      11.7467      0.00000
     99      11.9336      0.00000
    100      11.9877      0.00000
    101      12.2102      0.00000
    102      12.4371      0.00000
    103      12.5690      0.00000
    104      12.8804      0.00000
    105      13.1646      0.00000
    106      14.8351      0.00000
    107      15.2952      0.00000
    108      15.7786      0.00000
    109      16.0427      0.00000
    110      16.3939      0.00000
    111      16.6250      0.00000
    112      16.9306      0.00000
    113      17.0942      0.00000
    114      17.4467      0.00000
    115      17.6631      0.00000
    116      18.0825      0.00000
    117      18.2112      0.00000
    118      18.3412      0.00000
    119      18.7770      0.00000
    120      19.0534      0.00000
    121      19.1032      0.00000
    122      19.3648      0.00000
    123      19.4933      0.00000
    124      19.9851      0.00000
    125      20.1272      0.00000
    126      20.2753      0.00000
    127      20.3541      0.00000
    128      20.4552      0.00000
    129      20.4687      0.00000
    130      20.6639      0.00000
    131      20.8784      0.00000
    132      21.0758      0.00000
    133      21.2393      0.00000
    134      21.5502      0.00000
    135      21.6215      0.00000
    136      21.8060      0.00000
    137      21.9860      0.00000
    138      22.0915      0.00000
    139      22.3247      0.00000
    140      22.6803      0.00000
    141      22.8451      0.00000
    142      22.8832      0.00000
    143      23.1446      0.00000
    144      23.3802      0.00000
    145      23.3967      0.00000
    146      23.5219      0.00000
    147      23.7613      0.00000
    148      23.8982      0.00000
    149      24.1322      0.00000
    150      24.5129      0.00000
    151      24.5865      0.00000
    152      24.7463      0.00000
    153      24.9094      0.00000
    154      25.0934      0.00000
    155      25.2962      0.00000
    156      25.5789      0.00000
    157      25.7651      0.00000
    158      25.9333      0.00000
    159      26.0134      0.00000
    160      26.4213      0.00000
    161      26.6625      0.00000
    162      26.8055      0.00000
    163      27.0497      0.00000
    164      27.1536      0.00000
    165      27.4032      0.00000
    166      27.6694      0.00000
    167      27.9386      0.00000
    168      28.1391      0.00000
    169      28.1807      0.00000
    170      28.4126      0.00000
    171      28.6240      0.00000
    172      28.6600      0.00000
    173      28.9764      0.00000
    174      29.1002      0.00000
    175      29.3046      0.00000
    176      29.5133      0.00000
    177      29.6558      0.00000
    178      29.7820      0.00000
    179      30.0438      0.00000
    180      30.2478      0.00000
    181      30.4411      0.00000
    182      30.5641      0.00000
    183      30.6353      0.00000
    184      31.0980      0.00000
    185      31.2906      0.00000
    186      31.3934      0.00000
    187      31.6076      0.00000
    188      31.8757      0.00000
    189      32.1713      0.00000
    190      32.2345      0.00000
    191      32.4566      0.00000
    192      32.5619      0.00000
    193      32.6279      0.00000
    194      32.7365      0.00000
    195      32.9437      0.00000
    196      33.1408      0.00000
    197      33.3627      0.00000
    198      33.4842      0.00000
    199      33.5298      0.00000
    200      33.7918      0.00000
    201      33.9195      0.00000
    202      34.0501      0.00000
    203      34.0873      0.00000
    204      34.2397      0.00000
    205      34.3940      0.00000
    206      34.4545      0.00000
    207      34.5385      0.00000
    208      34.6195      0.00000
    209      34.6269      0.00000
    210      34.8038      0.00000
    211      34.9148      0.00000
    212      34.9767      0.00000
    213      35.2280      0.00000
    214      35.3370      0.00000
    215      35.6282      0.00000
    216      35.7370      0.00000
    217      36.0254      0.00000
    218      36.2689      0.00000
    219      36.3121      0.00000
    220      36.5728      0.00000
    221      36.7006      0.00000
    222      36.7447      0.00000
    223      36.9005      0.00000
    224      37.1777      0.00000
    225      37.2529      0.00000
    226      37.3976      0.00000
    227      37.5836      0.00000
    228      37.6654      0.00000
    229      37.8142      0.00000
    230      38.0743      0.00000
    231      38.2104      0.00000
    232      38.2860      0.00000
    233      38.4123      0.00000
    234      38.4941      0.00000
    235      38.7030      0.00000
    236      38.7715      0.00000
    237      38.8853      0.00000
    238      38.9650      0.00000
    239      39.1872      0.00000
    240      39.2262      0.00000
    241      39.3343      0.00000
    242      39.5075      0.00000
    243      39.6464      0.00000
    244      39.7455      0.00000
    245      39.9313      0.00000
    246      39.9634      0.00000
    247      40.2483      0.00000
    248      40.4178      0.00000
    249      40.5857      0.00000
    250      40.7242      0.00000
    251      40.8864      0.00000
    252      40.9354      0.00000
    253      41.0501      0.00000
    254      41.2739      0.00000
    255      41.3750      0.00000
    256      41.4522      0.00000
    257      41.4986      0.00000
    258      41.5110      0.00000
    259      41.5553      0.00000
    260      41.6450      0.00000
    261      41.6652      0.00000
    262      41.6815      0.00000
    263      41.7111      0.00000
    264      41.7471      0.00000
    265      41.7727      0.00000
    266      41.7906      0.00000
    267      41.8216      0.00000
    268      41.8652      0.00000
    269      41.8837      0.00000
    270      41.9014      0.00000
    271      41.9488      0.00000
    272      41.9524      0.00000
    273      42.0378      0.00000
    274      42.0771      0.00000
    275      42.0983      0.00000
    276      42.1176      0.00000
    277      42.1541      0.00000
    278      42.1832      0.00000
    279      42.2032      0.00000
    280      42.2288      0.00000
    281      42.2515      0.00000
    282      42.3239      0.00000
    283      42.3429      0.00000
    284      42.3524      0.00000
    285      42.3960      0.00000
    286      42.4321      0.00000
    287      42.5179      0.00000
    288      42.5419      0.00000
    289      42.6131      0.00000
    290      42.6494      0.00000
    291      42.7820      0.00000
    292      42.9077      0.00000
    293      42.9667      0.00000
    294      43.1587      0.00000
    295      43.3455      0.00000
    296      43.5261      0.00000
    297      43.8502      0.00000
    298      44.0162      0.00000
    299      44.0945      0.00000
    300      44.3088      0.00000
    301      44.3526      0.00000
    302      44.5129      0.00000
    303      44.6758      0.00000
    304      44.7920      0.00000
    305      45.0000      0.00000
    306      45.1390      0.00000
    307      45.2952      0.00000
    308      45.4834      0.00000
    309      45.5933      0.00000
    310      45.8485      0.00000
    311      45.9470      0.00000
    312      46.1966      0.00000
    313      46.2699      0.00000
    314      46.3827      0.00000
    315      46.5139      0.00000
    316      46.5984      0.00000
    317      46.7682      0.00000
    318      47.0382      0.00000
    319      47.0975      0.00000
    320      47.1297      0.00000
    321      47.2092      0.00000
    322      47.3167      0.00000
    323      47.3778      0.00000
    324      47.4750      0.00000
    325      47.5052      0.00000
    326      47.5738      0.00000
    327      47.6366      0.00000
    328      47.6749      0.00000
    329      47.7484      0.00000
    330      47.7816      0.00000
    331      47.8410      0.00000
    332      47.8787      0.00000
    333      47.9380      0.00000
    334      48.0577      0.00000
    335      48.1562      0.00000
    336      48.3172      0.00000
    337      48.4394      0.00000
    338      48.4995      0.00000
    339      48.6026      0.00000
    340      48.6845      0.00000
    341      48.8196      0.00000
    342      48.9071      0.00000
    343      49.0239      0.00000
    344      49.2749      0.00000
    345      49.3793      0.00000
    346      49.5025      0.00000
    347      49.8122      0.00000
    348      50.0082      0.00000
    349      50.2741      0.00000
    350      50.4376      0.00000
    351      50.5473      0.00000
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    360      51.9601      0.00000
    361      52.2006      0.00000
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    364      52.5649      0.00000
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    368      53.1241      0.00000
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    380      54.6357      0.00000
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    387      55.5491      0.00000
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    389      55.9306      0.00000
    390      55.9545      0.00000
    391      56.0559      0.00000
    392      56.2531      0.00000
    393      56.3214      0.00000
    394      56.5734      0.00000
    395      56.6473      0.00000
    396      56.7802      0.00000
    397      57.1149      0.00000
    398      57.2115      0.00000
    399      57.3181      0.00000
    400      57.4290      0.00000
    401      57.5350      0.00000
    402      57.7785      0.00000
    403      57.9638      0.00000
    404      58.0153      0.00000
    405      58.1281      0.00000
    406      58.1722      0.00000
    407      58.3920      0.00000
    408      58.5074      0.00000
    409      58.5530      0.00000
    410      58.7967      0.00000
    411      58.9080      0.00000
    412      59.0272      0.00000
    413      59.0719      0.00000
    414      59.2835      0.00000
    415      59.3649      0.00000
    416      59.4338      0.00000
    417      59.5114      0.00000
    418      59.5447      0.00000
    419      59.7534      0.00000
    420      60.0095      0.00000
    421      60.0909      0.00000
    422      60.1768      0.00000
    423      60.2828      0.00000
    424      60.5002      0.00000
    425      60.6081      0.00000
    426      60.7556      0.00000
    427      60.7973      0.00000
    428      61.0677      0.00000
    429      61.2704      0.00000
    430      61.4020      0.00000
    431      61.4916      0.00000
    432      61.5369      0.00000
    433      61.7015      0.00000
    434      61.7753      0.00000
    435      61.9731      0.00000
    436      62.0820      0.00000
    437      62.2217      0.00000
    438      62.4184      0.00000
    439      62.5442      0.00000
    440      62.6750      0.00000
    441      62.7583      0.00000
    442      62.8908      0.00000
    443      63.0626      0.00000
    444      63.2016      0.00000
    445      63.4149      0.00000
    446      63.6208      0.00000
    447      63.6532      0.00000
    448      63.7210      0.00000
    449      63.8547      0.00000
    450      64.0476      0.00000
    451      64.1303      0.00000
    452      64.1876      0.00000
    453      64.3383      0.00000
    454      64.4538      0.00000
    455      64.6156      0.00000
    456      64.6545      0.00000
    457      64.7188      0.00000
    458      64.8443      0.00000
    459      65.0995      0.00000
    460      65.1546      0.00000
    461      65.3601      0.00000
    462      65.3890      0.00000
    463      65.5999      0.00000
    464      65.7324      0.00000
    465      65.8907      0.00000
    466      66.1022      0.00000
    467      66.2455      0.00000
    468      66.3680      0.00000
    469      66.5759      0.00000
    470      66.6233      0.00000
    471      66.8198      0.00000
    472      66.8643      0.00000
    473      67.0279      0.00000
    474      67.2610      0.00000
    475      67.3502      0.00000
    476      67.6569      0.00000
    477      67.7364      0.00000
    478      67.9918      0.00000
    479      68.2450      0.00000
    480      68.5878      0.00000
    481      68.7643      0.00000
    482      68.8685      0.00000
    483      69.2049      0.00000
    484      69.4954      0.00000
    485      69.5334      0.00000
    486      69.6492      0.00000
    487      69.8948      0.00000
    488      70.0043      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
 -7.154   0.010   0.011  -0.028  -0.001  -7.381   0.010   0.011
  0.010  -7.173  -0.018  -0.005   0.027   0.010  -7.400  -0.018
  0.011  -0.018  -7.198   0.010  -0.003   0.011  -0.018  -7.424
 -0.028  -0.005   0.010  -7.180   0.005  -0.028  -0.005   0.010
 -0.001   0.027  -0.003   0.005  -7.163  -0.001   0.027  -0.003
 -7.381   0.010   0.011  -0.028  -0.001  -7.598   0.010   0.011
  0.010  -7.400  -0.018  -0.005   0.027   0.010  -7.616  -0.017
  0.011  -0.018  -7.424   0.010  -0.003   0.011  -0.017  -7.640
 -0.028  -0.005   0.010  -7.407   0.005  -0.027  -0.005   0.010
 -0.001   0.027  -0.003   0.005  -7.390  -0.001   0.026  -0.003
  0.006   0.023   0.017  -0.007   0.001   0.006   0.023   0.017
  0.011   0.044   0.033  -0.012   0.002   0.011   0.045   0.034
 -0.050   0.125  -0.005  -0.010  -0.047  -0.051   0.125  -0.005
 -0.010   0.072   0.179  -0.080  -0.002  -0.011   0.073   0.181
  0.035  -0.010   0.018   0.120  -0.060   0.035  -0.011   0.018
 -0.066   0.164  -0.009  -0.013  -0.061  -0.067   0.165  -0.008
 -0.013   0.093   0.233  -0.102  -0.003  -0.013   0.094   0.235
  0.047  -0.013   0.024   0.159  -0.078   0.047  -0.013   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.109  -0.308   0.056   0.239  -0.091  -3.179   0.353  -0.094  -0.316   0.068  -0.160  -0.001   0.094  -0.059  -0.029   0.003
 -0.308   2.288  -0.389   0.589  -0.398   0.365  -3.353   0.435  -0.688   0.546  -0.034  -0.033  -0.207   0.040  -0.033  -0.016
  0.056  -0.389   2.336   0.177   0.031  -0.087   0.445  -3.381  -0.170  -0.058   0.115  -0.033   0.066  -0.018  -0.095  -0.009
  0.239   0.589   0.177   2.422  -0.464  -0.302  -0.687  -0.165  -3.454   0.625   0.202   0.007  -0.029  -0.004  -0.196   0.005
 -0.091  -0.398   0.031  -0.464   2.290   0.077   0.537  -0.063   0.640  -3.343   0.010  -0.002   0.005  -0.003   0.010   0.018
 -3.179   0.365  -0.087  -0.302   0.077   5.240  -0.422   0.055   0.363  -0.059   0.266   0.005  -0.065   0.060   0.033  -0.018
  0.353  -3.353   0.445  -0.687   0.537  -0.422   5.471  -0.398   0.724  -0.676   0.093   0.072   0.224  -0.073   0.045   0.050
 -0.094   0.435  -3.381  -0.165  -0.063   0.055  -0.398   5.394   0.113   0.030  -0.250   0.066  -0.125   0.057   0.104   0.023
 -0.316  -0.688  -0.170  -3.454   0.640   0.363   0.724   0.113   5.423  -0.862  -0.405  -0.022   0.048   0.018   0.194  -0.014
  0.068   0.546  -0.058   0.625  -3.343  -0.059  -0.676   0.030  -0.862   5.267  -0.063   0.005  -0.018  -0.014  -0.041  -0.028
 -0.160  -0.034   0.115   0.202   0.010   0.266   0.093  -0.250  -0.405  -0.063   1.911  -0.082  -0.012  -0.017   0.038   0.012
 -0.001  -0.033  -0.033   0.007  -0.002   0.005   0.072   0.066  -0.022   0.005  -0.082   0.008   0.000  -0.003   0.001   0.001
  0.094  -0.207   0.066  -0.029   0.005  -0.065   0.224  -0.125   0.048  -0.018  -0.012   0.000   0.284  -0.038  -0.005  -0.031
 -0.059   0.040  -0.018  -0.004  -0.003   0.060  -0.073   0.057   0.018  -0.014  -0.017  -0.003  -0.038   0.240   0.011   0.004
 -0.029  -0.033  -0.095  -0.196   0.010   0.033   0.045   0.104   0.194  -0.041   0.038   0.001  -0.005   0.011   0.273   0.002
  0.003  -0.016  -0.009   0.005   0.018  -0.018   0.050   0.023  -0.014  -0.028   0.012   0.001  -0.031   0.004   0.002   0.005
  0.010  -0.034  -0.055   0.030  -0.000  -0.017   0.072   0.110  -0.064  -0.001   0.021   0.003   0.002  -0.023  -0.002   0.002
 -0.004   0.006   0.009  -0.013   0.022   0.011  -0.015  -0.010   0.045  -0.037  -0.019  -0.000   0.002  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.380E+02 -.649E+02 0.662E+02   0.418E+02 0.622E+02 -.741E+02   -.224E+01 0.125E+01 0.399E+01   -.430E-02 -.192E-02 0.473E-03
   0.365E+02 -.679E+02 0.518E+02   -.346E+02 0.683E+02 -.534E+02   0.406E+00 0.404E+00 0.326E+00   0.121E-01 0.486E-02 0.436E-02
   0.344E+02 0.442E+02 -.548E+02   -.343E+02 -.455E+02 0.554E+02   -.454E+00 -.773E+00 -.123E+01   0.536E-02 -.313E-03 0.261E-02
   0.165E+02 0.909E+02 0.172E+02   -.173E+02 -.925E+02 -.153E+02   0.134E+01 0.778E-01 -.138E+01   0.822E-02 -.238E-02 -.586E-02
   0.561E+02 -.115E+03 -.803E+02   -.531E+02 0.118E+03 0.837E+02   -.160E+01 -.200E+01 -.404E+00   0.170E-01 0.131E-01 -.130E-01
   -.170E+02 0.160E+02 -.632E+02   0.167E+02 -.168E+02 0.638E+02   0.137E+01 0.144E+01 -.587E+00   -.162E-02 0.246E-02 0.455E-02
   0.182E+02 0.371E+00 0.894E+02   -.193E+02 0.135E+01 -.923E+02   0.371E+00 -.126E+01 0.256E+01   0.577E-04 0.346E-02 -.934E-02
   -.909E+02 0.161E+03 -.844E+02   0.909E+02 -.162E+03 0.874E+02   -.436E+00 0.330E+00 -.452E+00   -.259E-01 -.276E-02 -.946E-02
   0.120E+02 -.428E+02 -.251E+02   -.111E+02 0.422E+02 0.257E+02   0.214E+00 0.290E+00 0.224E+00   -.152E-02 0.135E-02 0.140E-02
   -.344E+02 0.608E+02 0.498E+02   0.346E+02 -.606E+02 -.499E+02   -.500E+00 -.350E+00 -.163E+01   -.857E-02 -.196E-02 0.153E-02
   0.156E+02 -.180E+02 0.410E+02   -.161E+02 0.179E+02 -.413E+02   -.209E+01 -.841E-01 -.898E+00   0.715E-03 -.918E-03 -.119E-02
   0.235E+02 0.593E+02 0.246E+02   -.231E+02 -.601E+02 -.268E+02   0.933E+00 0.640E+00 -.449E+00   0.854E-02 -.349E-02 0.311E-02
   -.573E+02 -.870E+02 -.526E+02   0.574E+02 0.878E+02 0.534E+02   0.423E+00 0.408E+00 -.845E-01   -.830E-02 -.184E-03 0.503E-04
   0.749E+01 -.387E+02 0.226E+02   -.916E+01 0.412E+02 -.175E+02   0.495E+00 0.552E+00 -.319E+01   -.132E-03 -.177E-02 -.210E-02
   0.223E+02 0.396E+02 -.580E+02   -.229E+02 -.395E+02 0.594E+02   0.710E+00 -.100E+01 0.247E+00   0.802E-02 -.336E-02 0.122E-02
   -.277E+01 -.378E+02 0.593E+02   -.387E+00 0.381E+02 -.581E+02   -.105E+01 0.462E+00 -.468E+00   -.644E-02 0.400E-02 0.238E-02
 -----------------------------------------------------------------------------------------------
   0.212E+01 -.393E+00 0.345E+01   0.458E-13 0.497E-13 -.711E-14   -.212E+01 0.387E+00 -.343E+01   0.324E-02 0.101E-01 -.193E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.67344      4.15478      6.45694         1.498862     -1.538030     -3.922242
      3.44425      3.04804      0.16961         2.277521      0.778220     -1.211916
      2.36442      1.37454      4.87146        -0.399369     -2.073380     -0.577364
      3.02327      0.83334      2.31044         0.581078     -1.510066      0.529802
      3.22351      3.13037      3.21959         1.345592      0.603497      2.945627
      5.48821      1.64562      5.07722         1.117935      0.632146     -0.003264
      5.38784      1.82825      1.71835        -0.766595      0.466027     -0.347624
      0.48277      0.35971      3.00577        -0.422569     -0.646446      2.519165
      1.72896      4.44243      5.15924         1.088675     -0.343124      0.797912
      0.51288      6.40447      0.19843        -0.264962     -0.107822     -1.705278
      1.99118      4.85458      1.96300        -2.586978     -0.186748     -1.209088
      3.51990      6.40409      0.11924         1.327611     -0.148073     -2.727037
      6.40944      3.50841      3.44474         0.459872      1.188876      0.705027
      5.03901      4.90229      1.92606        -1.176912      3.044822      1.881873
      4.32002      5.70987      4.15805         0.138304     -0.918906      1.597461
      1.41155      2.35594      0.90712        -4.215263      0.763209      0.724458
 -----------------------------------------------------------------------------------
    total drift:                                0.002801      0.004202     -0.002488


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.18272502 eV

  energy  without entropy=     -175.19092623  energy(sigma->0) =     -175.18545876
 
 d Force =-0.3409333E-01[-0.503E-01,-0.179E-01]  d Energy =-0.3405384E-01-0.395E-04
 d Force = 0.1579882E+01[ 0.142E+01, 0.174E+01]  d Ewald  = 0.1579613E+01 0.269E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.182725  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.468249 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= 2.008 BETA=-1.015
     LOOP+:  cpu time    3.41: real time    3.42


----------------------------------------- Iteration   35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.31: 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  :  1624
 total energy-change (2. order) : 0.3143730E-01  (-0.1814579E-03)
 number of electron     112.0000062 magnetization 
 augmentation part       25.3021344 magnetization 

 Broyden mixing:
  rms(total) = 0.52011E-02    rms(broyden)= 0.51917E-02
  rms(prec ) = 0.71903E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6479.49718525
  -Hartree energ DENC   =      -996.97463656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07735525
  PAW double counting   =     15426.84203093   -14574.54145132
  entropy T*S    EENTRO =         0.00843208
  eigenvalues    EBANDS =      -260.24227841
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.15131330 eV

  energy without entropy =     -175.15974538  energy(sigma->0) =     -175.15412399


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




----------------------------------------- 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    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5569522E-03  (-0.6175164E-03)
 number of electron     112.0000062 magnetization 
 augmentation part       25.3026671 magnetization 

 Broyden mixing:
  rms(total) = 0.38606E-02    rms(broyden)= 0.38570E-02
  rms(prec ) = 0.64301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  0.7848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6479.49718525
  -Hartree energ DENC   =      -996.94582667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07796156
  PAW double counting   =     15426.25200064   -14573.95413895
  entropy T*S    EENTRO =         0.00836783
  eigenvalues    EBANDS =      -260.26825675
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.15187025 eV

  energy without entropy =     -175.16023808  energy(sigma->0) =     -175.15465953


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




----------------------------------------- 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    0.36: 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    0.66: real time    0.67

 eigenvalue-minimisations  :   903
 total energy-change (2. order) : 0.2011213E-04  (-0.1525260E-04)
 number of electron     112.0000062 magnetization 
 augmentation part       25.3026671 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6479.49718525
  -Hartree energ DENC   =      -996.95357309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07800075
  PAW double counting   =     15426.05126530   -14573.75427975
  entropy T*S    EENTRO =         0.00839053
  eigenvalues    EBANDS =      -260.25959760
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.15185014 eV

  energy without entropy =     -175.16024067  energy(sigma->0) =     -175.15464698


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




 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 -36.2589       2 -36.7961       3 -36.4982       4 -36.3380       5 -33.7479
       6 -34.2753       7 -33.7162       8 -33.6701       9 -34.8712      10 -34.7414
      11 -34.5811      12 -34.5741      13 -38.7553      14 -38.7458      15 -38.7538
      16 -38.8597
 
 
 
 E-fermi :   6.7530     XC(G=0): -12.6372     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8162      2.00000
      2     -24.6812      2.00000
      3     -24.6209      2.00000
      4     -24.4551      2.00000
      5     -24.2970      2.00000
      6     -24.2396      2.00000
      7     -24.2134      2.00000
      8     -24.1574      2.00000
      9     -24.0373      2.00000
     10     -23.9937      2.00000
     11     -23.9535      2.00000
     12     -23.3870      2.00000
     13      -1.3885      2.00000
     14       1.1017      2.00000
     15       1.3057      2.00000
     16       1.5106      2.00000
     17       1.6150      2.00000
     18       1.6971      2.00000
     19       1.8654      2.00000
     20       2.0010      2.00000
     21       2.1225      2.00000
     22       2.1675      2.00000
     23       2.2599      2.00000
     24       2.5116      2.00000
     25       2.6920      2.00000
     26       2.8112      2.00000
     27       2.8262      2.00000
     28       2.9352      2.00000
     29       3.1902      2.00000
     30       3.2688      2.00000
     31       3.3171      2.00000
     32       3.5406      2.00000
     33       3.6271      2.00000
     34       3.6784      2.00000
     35       3.7822      2.00000
     36       3.8274      2.00000
     37       3.9345      2.00000
     38       4.1467      2.00000
     39       4.2967      2.00000
     40       4.3218      2.00000
     41       4.4451      2.00000
     42       4.5905      2.00000
     43       4.6847      2.00000
     44       4.7860      2.00000
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     49       5.3671      2.00000
     50       5.6293      2.00000
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     52       5.7448      2.00000
     53       5.9734      2.00000
     54       6.0763      2.00000
     55       6.1518      2.00000
     56       6.3535      2.00003
     57       6.8527      0.00699
     58       7.0224     -0.00702
     59       7.2250     -0.00000
     60       7.3616     -0.00000
     61       7.3856     -0.00000
     62       7.6377     -0.00000
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     79       9.5208     -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
 -7.152   0.010   0.011  -0.028  -0.001  -7.379   0.010   0.011
  0.010  -7.172  -0.018  -0.005   0.027   0.010  -7.399  -0.018
  0.011  -0.018  -7.196   0.011  -0.003   0.011  -0.018  -7.423
 -0.028  -0.005   0.011  -7.178   0.005  -0.028  -0.005   0.011
 -0.001   0.027  -0.003   0.005  -7.161  -0.001   0.026  -0.003
 -7.379   0.010   0.011  -0.028  -0.001  -7.596   0.010   0.011
  0.010  -7.399  -0.018  -0.005   0.026   0.010  -7.615  -0.017
  0.011  -0.018  -7.423   0.011  -0.003   0.011  -0.017  -7.639
 -0.028  -0.005   0.011  -7.405   0.005  -0.027  -0.005   0.010
 -0.001   0.026  -0.003   0.005  -7.388  -0.001   0.026  -0.003
  0.006   0.023   0.017  -0.007   0.001   0.006   0.023   0.017
  0.011   0.044   0.034  -0.012   0.002   0.011   0.045   0.035
 -0.051   0.127  -0.006  -0.011  -0.048  -0.051   0.128  -0.005
 -0.011   0.075   0.183  -0.081  -0.002  -0.011   0.076   0.185
  0.037  -0.011   0.018   0.122  -0.061   0.037  -0.011   0.018
 -0.067   0.168  -0.009  -0.013  -0.063  -0.067   0.168  -0.009
 -0.013   0.097   0.237  -0.103  -0.003  -0.014   0.098   0.240
  0.049  -0.013   0.024   0.162  -0.078   0.049  -0.014   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.124  -0.297   0.067   0.249  -0.090  -3.200   0.338  -0.107  -0.328   0.067  -0.161  -0.002   0.095  -0.061  -0.033   0.003
 -0.297   2.298  -0.405   0.607  -0.408   0.351  -3.364   0.457  -0.712   0.560  -0.035  -0.033  -0.207   0.042  -0.035  -0.017
  0.067  -0.405   2.343   0.191   0.031  -0.100   0.468  -3.386  -0.190  -0.057   0.124  -0.034   0.072  -0.015  -0.099  -0.009
  0.249   0.607   0.191   2.441  -0.468  -0.315  -0.710  -0.185  -3.477   0.629   0.193   0.008  -0.030  -0.008  -0.196   0.005
 -0.090  -0.408   0.031  -0.468   2.310   0.077   0.550  -0.063   0.645  -3.367   0.006  -0.002   0.005  -0.003   0.010   0.019
 -3.200   0.351  -0.100  -0.315   0.077   5.270  -0.407   0.072   0.380  -0.060   0.269   0.005  -0.066   0.063   0.038  -0.019
  0.338  -3.364   0.468  -0.710   0.550  -0.407   5.484  -0.425   0.752  -0.696   0.097   0.073   0.222  -0.076   0.048   0.052
 -0.107   0.457  -3.386  -0.185  -0.063   0.072  -0.425   5.402   0.139   0.032  -0.262   0.068  -0.131   0.053   0.109   0.023
 -0.328  -0.712  -0.190  -3.477   0.645   0.380   0.752   0.139   5.454  -0.867  -0.395  -0.024   0.050   0.023   0.194  -0.015
  0.067   0.560  -0.057   0.629  -3.367  -0.060  -0.696   0.032  -0.867   5.294  -0.058   0.004  -0.020  -0.014  -0.043  -0.029
 -0.161  -0.035   0.124   0.193   0.006   0.269   0.097  -0.262  -0.395  -0.058   1.909  -0.082  -0.010  -0.019   0.038   0.012
 -0.002  -0.033  -0.034   0.008  -0.002   0.005   0.073   0.068  -0.024   0.004  -0.082   0.008   0.000  -0.003   0.001   0.001
  0.095  -0.207   0.072  -0.030   0.005  -0.066   0.222  -0.131   0.050  -0.020  -0.010   0.000   0.283  -0.038  -0.005  -0.031
 -0.061   0.042  -0.015  -0.008  -0.003   0.063  -0.076   0.053   0.023  -0.014  -0.019  -0.003  -0.038   0.238   0.012   0.004
 -0.033  -0.035  -0.099  -0.196   0.010   0.038   0.048   0.109   0.194  -0.043   0.038   0.001  -0.005   0.012   0.273   0.002
  0.003  -0.017  -0.009   0.005   0.019  -0.019   0.052   0.023  -0.015  -0.029   0.012   0.001  -0.031   0.004   0.002   0.005
  0.010  -0.034  -0.056   0.030  -0.000  -0.017   0.075   0.113  -0.065  -0.001   0.021   0.003   0.002  -0.023  -0.002   0.002
 -0.005   0.006   0.009  -0.014   0.022   0.011  -0.016  -0.011   0.047  -0.037  -0.019  -0.000   0.002  -0.002  -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    0.25: 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
 -----------------------------------------------------------------------------------------------
   -.383E+02 -.635E+02 0.668E+02   0.421E+02 0.606E+02 -.748E+02   -.225E+01 0.126E+01 0.413E+01   -.914E-03 0.514E-02 0.948E-02
   0.362E+02 -.673E+02 0.505E+02   -.344E+02 0.676E+02 -.520E+02   0.424E+00 0.373E+00 0.459E+00   0.288E-02 0.929E-02 0.114E-01
   0.346E+02 0.428E+02 -.525E+02   -.345E+02 -.439E+02 0.530E+02   -.419E+00 -.854E+00 -.130E+01   -.510E-03 -.335E-02 0.107E-03
   0.137E+02 0.895E+02 0.172E+02   -.143E+02 -.910E+02 -.154E+02   0.138E+01 0.601E-01 -.122E+01   -.815E-03 -.620E-02 -.106E-01
   0.566E+02 -.113E+03 -.807E+02   -.537E+02 0.116E+03 0.843E+02   -.161E+01 -.177E+01 -.487E+00   -.304E-02 0.940E-02 -.253E-01
   -.191E+02 0.171E+02 -.619E+02   0.190E+02 -.179E+02 0.624E+02   0.131E+01 0.143E+01 -.526E+00   0.298E-02 0.498E-02 0.142E-02
   0.201E+02 0.618E+00 0.902E+02   -.214E+02 0.109E+01 -.934E+02   0.412E+00 -.122E+01 0.250E+01   0.145E-02 0.818E-04 -.161E-02
   -.883E+02 0.159E+03 -.882E+02   0.881E+02 -.160E+03 0.915E+02   -.385E+00 0.231E+00 -.501E+00   0.754E-03 -.139E-01 -.242E-01
   0.129E+02 -.422E+02 -.247E+02   -.121E+02 0.416E+02 0.252E+02   0.186E+00 0.277E+00 0.195E+00   -.309E-02 0.151E-02 0.396E-02
   -.332E+02 0.596E+02 0.518E+02   0.334E+02 -.593E+02 -.519E+02   -.552E+00 -.248E+00 -.167E+01   -.201E-02 -.721E-02 0.100E-01
   0.146E+02 -.165E+02 0.411E+02   -.151E+02 0.164E+02 -.415E+02   -.198E+01 -.119E+00 -.979E+00   -.133E-02 0.160E-02 -.246E-02
   0.228E+02 0.579E+02 0.225E+02   -.224E+02 -.586E+02 -.246E+02   0.879E+00 0.771E+00 -.358E+00   0.185E-02 -.606E-02 0.128E-01
   -.576E+02 -.864E+02 -.540E+02   0.576E+02 0.871E+02 0.548E+02   0.422E+00 0.407E+00 -.727E-02   0.166E-03 0.835E-02 -.100E-01
   0.839E+01 -.387E+02 0.219E+02   -.101E+02 0.413E+02 -.166E+02   0.434E+00 0.472E+00 -.332E+01   0.293E-02 -.329E-04 -.818E-02
   0.210E+02 0.395E+02 -.566E+02   -.216E+02 -.395E+02 0.578E+02   0.737E+00 -.985E+00 0.196E+00   0.312E-02 -.759E-02 -.633E-02
   -.225E+01 -.385E+02 0.600E+02   -.885E+00 0.389E+02 -.589E+02   -.111E+01 0.532E+00 -.479E+00   -.171E-02 0.459E-02 0.846E-02
 -----------------------------------------------------------------------------------------------
   0.212E+01 -.623E+00 0.338E+01   0.155E-13 0.185E-12 0.639E-13   -.213E+01 0.627E+00 -.336E+01   0.272E-02 0.543E-03 -.310E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.67398      4.15729      6.45781         1.513184     -1.637057     -3.950647
      3.44579      3.04799      0.16133         2.233155      0.697661     -0.992528
      2.35873      1.37431      4.88141        -0.332482     -1.984396     -0.834637
      3.01316      0.83375      2.31048         0.808578     -1.510617      0.545824
      3.22791      3.14023      3.21599         1.311638      0.379361      3.079151
      5.48333      1.64752      5.08322         1.211602      0.589950     -0.067669
      5.38410      1.82745      1.73159        -0.813585      0.488398     -0.649690
      0.49114      0.35952      2.99444        -0.584547     -0.680833      2.797757
      1.73096      4.44081      5.16159         1.051477     -0.351856      0.716394
      0.51815      6.39979      0.20327        -0.325729      0.071833     -1.774435
      1.98655      4.85639      1.96693        -2.440245     -0.234149     -1.331124
      3.51808      6.39108      0.10598         1.222404      0.016125     -2.408424
      6.40755      3.51145      3.44199         0.492961      1.166984      0.834603
      5.04599      4.90665      1.92006        -1.302015      3.081189      1.963580
      4.31761      5.71618      4.16025         0.204097     -0.952714      1.386963
      1.41318      2.35267      0.91227        -4.249323      0.864645      0.680946
 -----------------------------------------------------------------------------------
    total drift:                                0.001173      0.004524     -0.003935


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.15185014 eV

  energy  without entropy=     -175.16024067  energy(sigma->0) =     -175.15464698
 
 d Force =-0.3101913E-01[-0.469E-01,-0.151E-01]  d Energy =-0.3087488E-01-0.144E-03
 d Force = 0.1847667E+01[ 0.169E+01, 0.200E+01]  d Ewald  = 0.1847428E+01 0.239E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.151850  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.437374 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    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.014
     LOOP+:  cpu time    3.48: real time    3.49


----------------------------------------- Iteration   36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.31: 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  :  1632
 total energy-change (2. order) : 0.2686518E-01  (-0.2214992E-03)
 number of electron     112.0000096 magnetization 
 augmentation part       25.3049681 magnetization 

 Broyden mixing:
  rms(total) = 0.65840E-02    rms(broyden)= 0.65798E-02
  rms(prec ) = 0.77515E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6481.62506217
  -Hartree energ DENC   =      -994.87645971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08304906
  PAW double counting   =     15434.70129646   -14582.37423421
  entropy T*S    EENTRO =         0.00868731
  eigenvalues    EBANDS =      -260.20731416
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.12500507 eV

  energy without entropy =     -175.13369238  energy(sigma->0) =     -175.12790084


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




----------------------------------------- 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) :-0.5511788E-03  (-0.5981543E-03)
 number of electron     112.0000096 magnetization 
 augmentation part       25.3053283 magnetization 

 Broyden mixing:
  rms(total) = 0.50604E-02    rms(broyden)= 0.50581E-02
  rms(prec ) = 0.76714E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9639
  0.9639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6481.62506217
  -Hartree energ DENC   =      -994.86513528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08371804
  PAW double counting   =     15432.71480516   -14580.38864113
  entropy T*S    EENTRO =         0.00867554
  eigenvalues    EBANDS =      -260.21761078
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.12555625 eV

  energy without entropy =     -175.13423178  energy(sigma->0) =     -175.12844809


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: 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    0.66

 eigenvalue-minimisations  :   915
 total energy-change (2. order) : 0.3123936E-04  (-0.1382582E-04)
 number of electron     112.0000096 magnetization 
 augmentation part       25.3053283 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6481.62506217
  -Hartree energ DENC   =      -994.87241284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08354614
  PAW double counting   =     15432.06018211   -14579.73337691
  entropy T*S    EENTRO =         0.00868320
  eigenvalues    EBANDS =      -260.21112273
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.12552501 eV

  energy without entropy =     -175.13420821  energy(sigma->0) =     -175.12841941


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




 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 -36.2516       2 -36.7962       3 -36.4935       4 -36.3355       5 -33.7449
       6 -34.2861       7 -33.7227       8 -33.6540       9 -34.8695      10 -34.7334
      11 -34.5654      12 -34.5657      13 -38.7518      14 -38.7431      15 -38.7513
      16 -38.8638
 
 
 
 E-fermi :   6.7579     XC(G=0): -12.6364     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8220      2.00000
      2     -24.6854      2.00000
      3     -24.6257      2.00000
      4     -24.4596      2.00000
      5     -24.2969      2.00000
      6     -24.2330      2.00000
      7     -24.2147      2.00000
      8     -24.1542      2.00000
      9     -24.0414      2.00000
     10     -23.9862      2.00000
     11     -23.9467      2.00000
     12     -23.3782      2.00000
     13      -1.3891      2.00000
     14       1.1071      2.00000
     15       1.3037      2.00000
     16       1.5129      2.00000
     17       1.6081      2.00000
     18       1.6979      2.00000
     19       1.8651      2.00000
     20       2.0037      2.00000
     21       2.1217      2.00000
     22       2.1711      2.00000
     23       2.2546      2.00000
     24       2.5122      2.00000
     25       2.6949      2.00000
     26       2.8152      2.00000
     27       2.8378      2.00000
     28       2.9301      2.00000
     29       3.1927      2.00000
     30       3.2692      2.00000
     31       3.3131      2.00000
     32       3.5397      2.00000
     33       3.6240      2.00000
     34       3.6831      2.00000
     35       3.7865      2.00000
     36       3.8241      2.00000
     37       3.9239      2.00000
     38       4.1484      2.00000
     39       4.3018      2.00000
     40       4.3225      2.00000
     41       4.4514      2.00000
     42       4.5800      2.00000
     43       4.6917      2.00000
     44       4.7926      2.00000
     45       4.8845      2.00000
     46       4.9810      2.00000
     47       5.1803      2.00000
     48       5.2413      2.00000
     49       5.3857      2.00000
     50       5.6388      2.00000
     51       5.6487      2.00000
     52       5.7396      2.00000
     53       5.9669      2.00000
     54       6.0789      2.00000
     55       6.1441      2.00000
     56       6.3579      2.00003
     57       6.8572      0.00875
     58       7.0201     -0.00878
     59       7.2316     -0.00000
     60       7.3773     -0.00000
     61       7.3834     -0.00000
     62       7.6532     -0.00000
     63       7.6801     -0.00000
     64       7.8224     -0.00000
     65       7.9344     -0.00000
     66       8.0601     -0.00000
     67       8.0833     -0.00000
     68       8.2317     -0.00000
     69       8.3534     -0.00000
     70       8.5072     -0.00000
     71       8.6490     -0.00000
     72       8.6670     -0.00000
     73       8.7723     -0.00000
     74       8.9300     -0.00000
     75       9.0224     -0.00000
     76       9.1540     -0.00000
     77       9.4220     -0.00000
     78       9.4795     -0.00000
     79       9.5270     -0.00000
     80       9.6043     -0.00000
     81       9.7724     -0.00000
     82       9.8805     -0.00000
     83      10.1136      0.00000
     84      10.2040      0.00000
     85      10.2884      0.00000
     86      10.3971      0.00000
     87      10.4261      0.00000
     88      10.4846      0.00000
     89      10.6396      0.00000
     90      10.6973      0.00000
     91      10.9120      0.00000
     92      10.9981      0.00000
     93      11.0751      0.00000
     94      11.1770      0.00000
     95      11.2922      0.00000
     96      11.4955      0.00000
     97      11.6399      0.00000
     98      11.7648      0.00000
     99      11.9745      0.00000
    100      11.9795      0.00000
    101      12.2381      0.00000
    102      12.4406      0.00000
    103      12.5743      0.00000
    104      12.8758      0.00000
    105      13.1735      0.00000
    106      14.8151      0.00000
    107      15.3049      0.00000
    108      15.7906      0.00000
    109      16.0938      0.00000
    110      16.4059      0.00000
    111      16.6061      0.00000
    112      16.8677      0.00000
    113      17.1135      0.00000
    114      17.4466      0.00000
    115      17.6654      0.00000
    116      18.1170      0.00000
    117      18.2332      0.00000
    118      18.3604      0.00000
    119      18.7815      0.00000
    120      19.0177      0.00000
    121      19.1305      0.00000
    122      19.3446      0.00000
    123      19.4626      0.00000
    124      20.0420      0.00000
    125      20.1289      0.00000
    126      20.2871      0.00000
    127      20.3398      0.00000
    128      20.4803      0.00000
    129      20.4993      0.00000
    130      20.6455      0.00000
    131      20.8786      0.00000
    132      21.0933      0.00000
    133      21.2098      0.00000
    134      21.5374      0.00000
    135      21.6175      0.00000
    136      21.8504      0.00000
    137      21.9719      0.00000
    138      22.1175      0.00000
    139      22.3667      0.00000
    140      22.6776      0.00000
    141      22.8361      0.00000
    142      22.8959      0.00000
    143      23.1452      0.00000
    144      23.3647      0.00000
    145      23.4357      0.00000
    146      23.5187      0.00000
    147      23.7283      0.00000
    148      23.8932      0.00000
    149      24.1326      0.00000
    150      24.5525      0.00000
    151      24.5827      0.00000
    152      24.7756      0.00000
    153      24.8672      0.00000
    154      25.1651      0.00000
    155      25.3174      0.00000
    156      25.5721      0.00000
    157      25.7974      0.00000
    158      25.9126      0.00000
    159      26.0608      0.00000
    160      26.4200      0.00000
    161      26.6731      0.00000
    162      26.7755      0.00000
    163      27.0575      0.00000
    164      27.1678      0.00000
    165      27.4183      0.00000
    166      27.6856      0.00000
    167      27.9047      0.00000
    168      28.1739      0.00000
    169      28.1993      0.00000
    170      28.4261      0.00000
    171      28.6048      0.00000
    172      28.7196      0.00000
    173      28.9927      0.00000
    174      29.1032      0.00000
    175      29.2648      0.00000
    176      29.4945      0.00000
    177      29.6375      0.00000
    178      29.8106      0.00000
    179      29.9492      0.00000
    180      30.2390      0.00000
    181      30.4839      0.00000
    182      30.5574      0.00000
    183      30.6334      0.00000
    184      31.0742      0.00000
    185      31.2831      0.00000
    186      31.3594      0.00000
    187      31.5833      0.00000
    188      31.8497      0.00000
    189      32.1841      0.00000
    190      32.2124      0.00000
    191      32.4855      0.00000
    192      32.5683      0.00000
    193      32.6109      0.00000
    194      32.7076      0.00000
    195      32.9431      0.00000
    196      33.1176      0.00000
    197      33.3695      0.00000
    198      33.4922      0.00000
    199      33.5564      0.00000
    200      33.7881      0.00000
    201      33.9632      0.00000
    202      34.0420      0.00000
    203      34.0780      0.00000
    204      34.2056      0.00000
    205      34.4118      0.00000
    206      34.4332      0.00000
    207      34.5581      0.00000
    208      34.6109      0.00000
    209      34.6749      0.00000
    210      34.8040      0.00000
    211      34.9501      0.00000
    212      35.0053      0.00000
    213      35.2456      0.00000
    214      35.3322      0.00000
    215      35.6745      0.00000
    216      35.7605      0.00000
    217      36.0354      0.00000
    218      36.2300      0.00000
    219      36.2894      0.00000
    220      36.5981      0.00000
    221      36.6579      0.00000
    222      36.7606      0.00000
    223      36.9036      0.00000
    224      37.2086      0.00000
    225      37.2661      0.00000
    226      37.4090      0.00000
    227      37.5785      0.00000
    228      37.6742      0.00000
    229      37.7967      0.00000
    230      38.0384      0.00000
    231      38.1869      0.00000
    232      38.3310      0.00000
    233      38.3811      0.00000
    234      38.5628      0.00000
    235      38.7051      0.00000
    236      38.7754      0.00000
    237      38.8900      0.00000
    238      38.9492      0.00000
    239      39.1497      0.00000
    240      39.1843      0.00000
    241      39.3247      0.00000
    242      39.4918      0.00000
    243      39.6550      0.00000
    244      39.7924      0.00000
    245      39.9503      0.00000
    246      39.9913      0.00000
    247      40.2480      0.00000
    248      40.3743      0.00000
    249      40.5820      0.00000
    250      40.7452      0.00000
    251      40.8327      0.00000
    252      40.9612      0.00000
    253      41.0461      0.00000
    254      41.2661      0.00000
    255      41.3697      0.00000
    256      41.4639      0.00000
    257      41.4826      0.00000
    258      41.5111      0.00000
    259      41.5495      0.00000
    260      41.6316      0.00000
    261      41.6648      0.00000
    262      41.6861      0.00000
    263      41.7263      0.00000
    264      41.7540      0.00000
    265      41.7748      0.00000
    266      41.7913      0.00000
    267      41.8237      0.00000
    268      41.8612      0.00000
    269      41.8854      0.00000
    270      41.9069      0.00000
    271      41.9447      0.00000
    272      41.9602      0.00000
    273      42.0459      0.00000
    274      42.0794      0.00000
    275      42.0902      0.00000
    276      42.1327      0.00000
    277      42.1622      0.00000
    278      42.1966      0.00000
    279      42.2096      0.00000
    280      42.2346      0.00000
    281      42.2615      0.00000
    282      42.3173      0.00000
    283      42.3418      0.00000
    284      42.3631      0.00000
    285      42.4081      0.00000
    286      42.4540      0.00000
    287      42.5272      0.00000
    288      42.5470      0.00000
    289      42.6011      0.00000
    290      42.6549      0.00000
    291      42.7635      0.00000
    292      42.8922      0.00000
    293      42.9733      0.00000
    294      43.1600      0.00000
    295      43.3845      0.00000
    296      43.5014      0.00000
    297      43.8491      0.00000
    298      43.9753      0.00000
    299      44.1083      0.00000
    300      44.2954      0.00000
    301      44.4075      0.00000
    302      44.5266      0.00000
    303      44.6750      0.00000
    304      44.7900      0.00000
    305      45.0175      0.00000
    306      45.1132      0.00000
    307      45.2552      0.00000
    308      45.4878      0.00000
    309      45.6053      0.00000
    310      45.8596      0.00000
    311      45.9694      0.00000
    312      46.1876      0.00000
    313      46.2881      0.00000
    314      46.4148      0.00000
    315      46.5317      0.00000
    316      46.5711      0.00000
    317      46.8338      0.00000
    318      47.0400      0.00000
    319      47.1021      0.00000
    320      47.1325      0.00000
    321      47.2165      0.00000
    322      47.3268      0.00000
    323      47.3806      0.00000
    324      47.4765      0.00000
    325      47.5190      0.00000
    326      47.5909      0.00000
    327      47.6259      0.00000
    328      47.6702      0.00000
    329      47.7531      0.00000
    330      47.7939      0.00000
    331      47.8431      0.00000
    332      47.8794      0.00000
    333      47.9499      0.00000
    334      48.0655      0.00000
    335      48.1401      0.00000
    336      48.3506      0.00000
    337      48.4408      0.00000
    338      48.5116      0.00000
    339      48.6113      0.00000
    340      48.6945      0.00000
    341      48.7804      0.00000
    342      48.9093      0.00000
    343      49.0262      0.00000
    344      49.3419      0.00000
    345      49.3925      0.00000
    346      49.4819      0.00000
    347      49.8150      0.00000
    348      49.9123      0.00000
    349      50.2806      0.00000
    350      50.4644      0.00000
    351      50.5725      0.00000
    352      50.6635      0.00000
    353      50.6927      0.00000
    354      50.9311      0.00000
    355      51.0600      0.00000
    356      51.2301      0.00000
    357      51.3403      0.00000
    358      51.5541      0.00000
    359      51.8068      0.00000
    360      51.9751      0.00000
    361      52.1946      0.00000
    362      52.3211      0.00000
    363      52.4981      0.00000
    364      52.5597      0.00000
    365      52.7830      0.00000
    366      52.8117      0.00000
    367      52.9324      0.00000
    368      53.1267      0.00000
    369      53.2073      0.00000
    370      53.5321      0.00000
    371      53.5809      0.00000
    372      53.7122      0.00000
    373      53.7772      0.00000
    374      53.9148      0.00000
    375      53.9981      0.00000
    376      54.1323      0.00000
    377      54.2264      0.00000
    378      54.2878      0.00000
    379      54.5459      0.00000
    380      54.6090      0.00000
    381      54.7697      0.00000
    382      54.8611      0.00000
    383      54.9990      0.00000
    384      55.1843      0.00000
    385      55.2595      0.00000
    386      55.4716      0.00000
    387      55.5688      0.00000
    388      55.6425      0.00000
    389      55.8641      0.00000
    390      55.9803      0.00000
    391      56.0499      0.00000
    392      56.2360      0.00000
    393      56.3464      0.00000
    394      56.5448      0.00000
    395      56.6563      0.00000
    396      56.8206      0.00000
    397      57.0975      0.00000
    398      57.2134      0.00000
    399      57.2909      0.00000
    400      57.3950      0.00000
    401      57.5336      0.00000
    402      57.7424      0.00000
    403      57.9756      0.00000
    404      58.0347      0.00000
    405      58.1574      0.00000
    406      58.2022      0.00000
    407      58.4061      0.00000
    408      58.4992      0.00000
    409      58.5913      0.00000
    410      58.7649      0.00000
    411      58.9149      0.00000
    412      59.0472      0.00000
    413      59.0691      0.00000
    414      59.2581      0.00000
    415      59.3460      0.00000
    416      59.3930      0.00000
    417      59.5037      0.00000
    418      59.5839      0.00000
    419      59.7376      0.00000
    420      59.9415      0.00000
    421      60.1011      0.00000
    422      60.1941      0.00000
    423      60.2797      0.00000
    424      60.4731      0.00000
    425      60.6629      0.00000
    426      60.7766      0.00000
    427      60.7893      0.00000
    428      61.0706      0.00000
    429      61.2293      0.00000
    430      61.4694      0.00000
    431      61.4964      0.00000
    432      61.5861      0.00000
    433      61.7497      0.00000
    434      61.8270      0.00000
    435      61.9912      0.00000
    436      62.0903      0.00000
    437      62.2562      0.00000
    438      62.4337      0.00000
    439      62.5545      0.00000
    440      62.6479      0.00000
    441      62.7309      0.00000
    442      62.8732      0.00000
    443      63.0539      0.00000
    444      63.2129      0.00000
    445      63.3886      0.00000
    446      63.5940      0.00000
    447      63.6196      0.00000
    448      63.7469      0.00000
    449      63.8603      0.00000
    450      64.0529      0.00000
    451      64.1529      0.00000
    452      64.2259      0.00000
    453      64.3436      0.00000
    454      64.4495      0.00000
    455      64.6269      0.00000
    456      64.6760      0.00000
    457      64.6987      0.00000
    458      64.8928      0.00000
    459      65.0823      0.00000
    460      65.1237      0.00000
    461      65.3430      0.00000
    462      65.3952      0.00000
    463      65.6114      0.00000
    464      65.7144      0.00000
    465      65.8466      0.00000
    466      66.1262      0.00000
    467      66.2100      0.00000
    468      66.3848      0.00000
    469      66.5647      0.00000
    470      66.6384      0.00000
    471      66.8178      0.00000
    472      66.8471      0.00000
    473      67.0069      0.00000
    474      67.2936      0.00000
    475      67.3886      0.00000
    476      67.6344      0.00000
    477      67.7655      0.00000
    478      67.9503      0.00000
    479      68.2779      0.00000
    480      68.5472      0.00000
    481      68.7649      0.00000
    482      68.9020      0.00000
    483      69.2252      0.00000
    484      69.4304      0.00000
    485      69.4635      0.00000
    486      69.6807      0.00000
    487      69.8836      0.00000
    488      69.9878      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
 -7.151   0.010   0.012  -0.027  -0.001  -7.378   0.010   0.011
  0.010  -7.171  -0.018  -0.005   0.026   0.010  -7.398  -0.018
  0.012  -0.018  -7.195   0.011  -0.003   0.011  -0.018  -7.421
 -0.027  -0.005   0.011  -7.176   0.006  -0.027  -0.005   0.011
 -0.001   0.026  -0.003   0.006  -7.159  -0.001   0.026  -0.003
 -7.378   0.010   0.011  -0.027  -0.001  -7.594   0.010   0.011
  0.010  -7.398  -0.018  -0.005   0.026   0.010  -7.614  -0.017
  0.011  -0.018  -7.421   0.011  -0.003   0.011  -0.017  -7.637
 -0.027  -0.005   0.011  -7.403   0.006  -0.027  -0.005   0.011
 -0.001   0.026  -0.003   0.006  -7.386  -0.001   0.026  -0.003
  0.006   0.022   0.017  -0.007   0.001   0.006   0.023   0.017
  0.011   0.044   0.034  -0.012   0.002   0.011   0.045   0.035
 -0.051   0.129  -0.006  -0.011  -0.049  -0.051   0.129  -0.006
 -0.011   0.077   0.185  -0.081  -0.003  -0.011   0.078   0.187
  0.038  -0.011   0.018   0.123  -0.061   0.038  -0.011   0.018
 -0.067   0.169  -0.010  -0.014  -0.065  -0.068   0.170  -0.009
 -0.014   0.099   0.240  -0.104  -0.003  -0.014   0.101   0.242
  0.051  -0.014   0.024   0.163  -0.079   0.051  -0.014   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.142  -0.286   0.074   0.260  -0.090  -3.226   0.323  -0.117  -0.341   0.067  -0.161  -0.002   0.097  -0.062  -0.037   0.003
 -0.286   2.310  -0.416   0.622  -0.418   0.336  -3.379   0.472  -0.731   0.572  -0.038  -0.033  -0.207   0.043  -0.036  -0.018
  0.074  -0.416   2.355   0.199   0.031  -0.111   0.482  -3.399  -0.203  -0.056   0.131  -0.034   0.078  -0.012  -0.102  -0.009
  0.260   0.622   0.199   2.462  -0.470  -0.328  -0.729  -0.197  -3.504   0.632   0.187   0.008  -0.031  -0.011  -0.195   0.005
 -0.090  -0.418   0.031  -0.470   2.333   0.077   0.561  -0.063   0.648  -3.396   0.002  -0.001   0.005  -0.003   0.011   0.019
 -3.226   0.336  -0.111  -0.328   0.077   5.305  -0.392   0.085   0.396  -0.062   0.271   0.005  -0.067   0.065   0.044  -0.018
  0.323  -3.379   0.482  -0.729   0.561  -0.392   5.502  -0.442   0.773  -0.714   0.102   0.073   0.220  -0.079   0.050   0.054
 -0.117   0.472  -3.399  -0.197  -0.063   0.085  -0.442   5.417   0.155   0.033  -0.271   0.070  -0.136   0.050   0.112   0.024
 -0.341  -0.731  -0.203  -3.504   0.648   0.396   0.773   0.155   5.488  -0.869  -0.387  -0.024   0.052   0.026   0.193  -0.015
  0.067   0.572  -0.056   0.632  -3.396  -0.062  -0.714   0.033  -0.869   5.326  -0.053   0.003  -0.021  -0.014  -0.044  -0.030
 -0.161  -0.038   0.131   0.187   0.002   0.271   0.102  -0.271  -0.387  -0.053   1.909  -0.082  -0.008  -0.021   0.038   0.012
 -0.002  -0.033  -0.034   0.008  -0.001   0.005   0.073   0.070  -0.024   0.003  -0.082   0.008   0.000  -0.003   0.001   0.001
  0.097  -0.207   0.078  -0.031   0.005  -0.067   0.220  -0.136   0.052  -0.021  -0.008   0.000   0.283  -0.037  -0.005  -0.031
 -0.062   0.043  -0.012  -0.011  -0.003   0.065  -0.079   0.050   0.026  -0.014  -0.021  -0.003  -0.037   0.236   0.012   0.004
 -0.037  -0.036  -0.102  -0.195   0.011   0.044   0.050   0.112   0.193  -0.044   0.038   0.001  -0.005   0.012   0.274   0.002
  0.003  -0.018  -0.009   0.005   0.019  -0.018   0.054   0.024  -0.015  -0.030   0.012   0.001  -0.031   0.004   0.002   0.005
  0.010  -0.035  -0.057   0.031  -0.000  -0.017   0.076   0.115  -0.066  -0.001   0.021   0.003   0.002  -0.023  -0.002   0.002
 -0.005   0.006   0.010  -0.014   0.022   0.012  -0.016  -0.011   0.048  -0.037  -0.019  -0.000   0.002  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.386E+02 -.622E+02 0.670E+02   0.424E+02 0.592E+02 -.751E+02   -.227E+01 0.126E+01 0.424E+01   0.531E-02 -.625E-02 -.827E-02
   0.362E+02 -.665E+02 0.489E+02   -.345E+02 0.668E+02 -.502E+02   0.452E+00 0.342E+00 0.591E+00   -.124E-01 -.150E-01 -.116E-01
   0.348E+02 0.414E+02 -.504E+02   -.346E+02 -.423E+02 0.507E+02   -.382E+00 -.920E+00 -.137E+01   -.379E-02 0.373E-02 -.243E-02
   0.110E+02 0.878E+02 0.172E+02   -.114E+02 -.894E+02 -.156E+02   0.142E+01 0.440E-01 -.109E+01   -.695E-02 0.750E-02 0.116E-01
   0.573E+02 -.112E+03 -.807E+02   -.544E+02 0.113E+03 0.844E+02   -.164E+01 -.154E+01 -.558E+00   -.166E-01 -.273E-01 0.265E-01
   -.212E+02 0.182E+02 -.607E+02   0.212E+02 -.190E+02 0.611E+02   0.126E+01 0.141E+01 -.473E+00   0.422E-02 -.427E-02 -.856E-02
   0.220E+02 0.961E+00 0.909E+02   -.233E+02 0.709E+00 -.942E+02   0.443E+00 -.117E+01 0.244E+01   0.312E-02 -.174E-02 0.724E-02
   -.858E+02 0.157E+03 -.916E+02   0.854E+02 -.158E+03 0.952E+02   -.308E+00 0.127E+00 -.543E+00   0.146E-01 0.199E-01 0.265E-01
   0.139E+02 -.416E+02 -.242E+02   -.130E+02 0.410E+02 0.247E+02   0.157E+00 0.266E+00 0.157E+00   0.148E-02 -.427E-02 -.431E-02
   -.321E+02 0.584E+02 0.535E+02   0.323E+02 -.580E+02 -.536E+02   -.603E+00 -.144E+00 -.170E+01   0.708E-02 0.109E-01 -.868E-02
   0.135E+02 -.150E+02 0.413E+02   -.140E+02 0.148E+02 -.417E+02   -.186E+01 -.158E+00 -.105E+01   -.703E-03 -.129E-02 0.318E-02
   0.221E+02 0.564E+02 0.204E+02   -.218E+02 -.571E+02 -.222E+02   0.824E+00 0.901E+00 -.248E+00   -.844E-02 0.111E-01 -.104E-01
   -.579E+02 -.856E+02 -.552E+02   0.580E+02 0.864E+02 0.560E+02   0.418E+00 0.407E+00 0.664E-01   0.762E-02 -.112E-01 0.830E-02
   0.930E+01 -.385E+02 0.214E+02   -.111E+02 0.412E+02 -.160E+02   0.370E+00 0.393E+00 -.340E+01   -.112E-02 0.632E-03 0.808E-02
   0.198E+02 0.393E+02 -.551E+02   -.202E+02 -.393E+02 0.561E+02   0.770E+00 -.962E+00 0.141E+00   -.591E-02 0.101E-01 0.334E-02
   -.209E+01 -.393E+02 0.606E+02   -.100E+01 0.397E+02 -.595E+02   -.116E+01 0.595E+00 -.484E+00   0.403E-02 -.739E-02 -.842E-02
 -----------------------------------------------------------------------------------------------
   0.211E+01 -.837E+00 0.324E+01   -.440E-13 -.711E-13 -.497E-13   -.211E+01 0.857E+00 -.327E+01   -.856E-02 -.148E-01 0.320E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.67514      4.15916      6.45710         1.506233     -1.707786     -3.937555
      3.44823      3.04821      0.15261         2.159460      0.607291     -0.758890
      2.35288      1.37329      4.89108        -0.271988     -1.881187     -1.080491
      3.00332      0.83354      2.31075         1.032227     -1.488072      0.548123
      3.23288      3.15030      3.21365         1.258200      0.165410      3.182005
      5.47893      1.64969      5.08923         1.295986      0.535222     -0.132781
      5.38000      1.82685      1.74463        -0.846131      0.500173     -0.936030
      0.49931      0.35904      2.98422        -0.747982     -0.707113      3.056968
      1.73319      4.43911      5.16411         1.012610     -0.358941      0.631394
      0.52338      6.39510      0.20775        -0.386650      0.249008     -1.836420
      1.98136      4.85817      1.97061        -2.274646     -0.299486     -1.442288
      3.51651      6.37800      0.09212         1.119601      0.169494     -2.058416
      6.40574      3.51476      3.43941         0.519226      1.152401      0.949337
      5.05273      4.91167      1.91443        -1.407157      3.090682      2.017717
      4.31522      5.72234      4.16276         0.277918     -0.987367      1.164047
      1.41392      2.34957      0.91760        -4.247068      0.965764      0.630292
 -----------------------------------------------------------------------------------
    total drift:                               -0.000164      0.005495     -0.002988


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.12552501 eV

  energy  without entropy=     -175.13420821  energy(sigma->0) =     -175.12841941
 
 d Force =-0.2645525E-01[-0.421E-01,-0.108E-01]  d Energy =-0.2632513E-01-0.130E-03
 d Force = 0.2128071E+01[ 0.198E+01, 0.228E+01]  d Ewald  = 0.2127877E+01 0.194E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.125525  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.411049 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    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
     LOOP+:  cpu time    3.44: real time    3.45


----------------------------------------- Iteration   37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.31: 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  :  1640
 total energy-change (2. order) : 0.2142192E-01  (-0.3120400E-03)
 number of electron     112.0000110 magnetization 
 augmentation part       25.3073388 magnetization 

 Broyden mixing:
  rms(total) = 0.37914E-02    rms(broyden)= 0.37840E-02
  rms(prec ) = 0.52466E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6484.03860262
  -Hartree energ DENC   =      -992.51461956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09006023
  PAW double counting   =     15434.45012497   -14582.09471206
  entropy T*S    EENTRO =         0.00909923
  eigenvalues    EBANDS =      -260.15649451
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.10413432 eV

  energy without entropy =     -175.11323355  energy(sigma->0) =     -175.10716740


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




----------------------------------------- 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    0.37: 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) :-0.7629927E-03  (-0.8123447E-03)
 number of electron     112.0000110 magnetization 
 augmentation part       25.3064542 magnetization 

 Broyden mixing:
  rms(total) = 0.34454E-02    rms(broyden)= 0.34417E-02
  rms(prec ) = 0.62647E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5877
  0.5877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6484.03860262
  -Hartree energ DENC   =      -992.53352687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08965878
  PAW double counting   =     15433.86841467   -14581.51144758
  entropy T*S    EENTRO =         0.00913159
  eigenvalues    EBANDS =      -260.14033819
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.10489731 eV

  energy without entropy =     -175.11402891  energy(sigma->0) =     -175.10794118


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  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  :   910
 total energy-change (2. order) : 0.2486323E-04  (-0.1789735E-04)
 number of electron     112.0000110 magnetization 
 augmentation part       25.3064542 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6484.03860262
  -Hartree energ DENC   =      -992.52583567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08979360
  PAW double counting   =     15433.67793213   -14581.32087517
  entropy T*S    EENTRO =         0.00912651
  eigenvalues    EBANDS =      -260.14795450
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.10487245 eV

  energy without entropy =     -175.11399896  energy(sigma->0) =     -175.10791462


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




 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 -36.2412       2 -36.7959       3 -36.4935       4 -36.3325       5 -33.7443
       6 -34.2977       7 -33.7299       8 -33.6377       9 -34.8659      10 -34.7250
      11 -34.5511      12 -34.5565      13 -38.7488      14 -38.7399      15 -38.7469
      16 -38.8672
 
 
 
 E-fermi :   6.7643     XC(G=0): -12.6357     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8265      2.00000
      2     -24.6903      2.00000
      3     -24.6319      2.00000
      4     -24.4656      2.00000
      5     -24.2991      2.00000
      6     -24.2284      2.00000
      7     -24.2157      2.00000
      8     -24.1522      2.00000
      9     -24.0447      2.00000
     10     -23.9798      2.00000
     11     -23.9402      2.00000
     12     -23.3718      2.00000
     13      -1.3894      2.00000
     14       1.1131      2.00000
     15       1.3034      2.00000
     16       1.5166      2.00000
     17       1.6020      2.00000
     18       1.7000      2.00000
     19       1.8673      2.00000
     20       2.0084      2.00000
     21       2.1230      2.00000
     22       2.1757      2.00000
     23       2.2502      2.00000
     24       2.5140      2.00000
     25       2.6993      2.00000
     26       2.8180      2.00000
     27       2.8507      2.00000
     28       2.9247      2.00000
     29       3.1945      2.00000
     30       3.2696      2.00000
     31       3.3117      2.00000
     32       3.5395      2.00000
     33       3.6197      2.00000
     34       3.6869      2.00000
     35       3.7893      2.00000
     36       3.8253      2.00000
     37       3.9120      2.00000
     38       4.1515      2.00000
     39       4.3035      2.00000
     40       4.3235      2.00000
     41       4.4584      2.00000
     42       4.5688      2.00000
     43       4.6966      2.00000
     44       4.8013      2.00000
     45       4.8810      2.00000
     46       4.9706      2.00000
     47       5.1864      2.00000
     48       5.2287      2.00000
     49       5.4048      2.00000
     50       5.6463      2.00000
     51       5.6484      2.00000
     52       5.7336      2.00000
     53       5.9592      2.00000
     54       6.0809      2.00000
     55       6.1375      2.00000
     56       6.3667      2.00003
     57       6.8629      0.01153
     58       7.0173     -0.01157
     59       7.2349     -0.00000
     60       7.3781     -0.00000
     61       7.3944     -0.00000
     62       7.6563     -0.00000
     63       7.6786     -0.00000
     64       7.8312     -0.00000
     65       7.9347     -0.00000
     66       8.0653     -0.00000
     67       8.0852     -0.00000
     68       8.2240     -0.00000
     69       8.3510     -0.00000
     70       8.4980     -0.00000
     71       8.6580     -0.00000
     72       8.6765     -0.00000
     73       8.7653     -0.00000
     74       8.9278     -0.00000
     75       9.0034     -0.00000
     76       9.1543     -0.00000
     77       9.4269     -0.00000
     78       9.4820     -0.00000
     79       9.5332     -0.00000
     80       9.5979     -0.00000
     81       9.7696     -0.00000
     82       9.8747     -0.00000
     83      10.1215      0.00000
     84      10.1971      0.00000
     85      10.3160      0.00000
     86      10.3853      0.00000
     87      10.4228      0.00000
     88      10.4860      0.00000
     89      10.6286      0.00000
     90      10.6884      0.00000
     91      10.9011      0.00000
     92      10.9882      0.00000
     93      11.0606      0.00000
     94      11.1745      0.00000
     95      11.3081      0.00000
     96      11.5081      0.00000
     97      11.6441      0.00000
     98      11.7680      0.00000
     99      11.9793      0.00000
    100      11.9934      0.00000
    101      12.2536      0.00000
    102      12.4443      0.00000
    103      12.5770      0.00000
    104      12.8734      0.00000
    105      13.1788      0.00000
    106      14.8059      0.00000
    107      15.3062      0.00000
    108      15.7976      0.00000
    109      16.1150      0.00000
    110      16.4122      0.00000
    111      16.5912      0.00000
    112      16.8451      0.00000
    113      17.1252      0.00000
    114      17.4484      0.00000
    115      17.6656      0.00000
    116      18.1348      0.00000
    117      18.2380      0.00000
    118      18.3763      0.00000
    119      18.7884      0.00000
    120      18.9984      0.00000
    121      19.1449      0.00000
    122      19.3348      0.00000
    123      19.4501      0.00000
    124      20.0673      0.00000
    125      20.1332      0.00000
    126      20.2934      0.00000
    127      20.3401      0.00000
    128      20.4892      0.00000
    129      20.5165      0.00000
    130      20.6347      0.00000
    131      20.8735      0.00000
    132      21.0920      0.00000
    133      21.1943      0.00000
    134      21.5300      0.00000
    135      21.6202      0.00000
    136      21.8697      0.00000
    137      21.9586      0.00000
    138      22.1329      0.00000
    139      22.3871      0.00000
    140      22.6648      0.00000
    141      22.8313      0.00000
    142      22.9149      0.00000
    143      23.1401      0.00000
    144      23.3429      0.00000
    145      23.4543      0.00000
    146      23.5298      0.00000
    147      23.7079      0.00000
    148      23.8977      0.00000
    149      24.1394      0.00000
    150      24.5627      0.00000
    151      24.5891      0.00000
    152      24.7971      0.00000
    153      24.8411      0.00000
    154      25.2082      0.00000
    155      25.3242      0.00000
    156      25.5771      0.00000
    157      25.8123      0.00000
    158      25.8971      0.00000
    159      26.0846      0.00000
    160      26.4201      0.00000
    161      26.6753      0.00000
    162      26.7595      0.00000
    163      27.0645      0.00000
    164      27.1703      0.00000
    165      27.4233      0.00000
    166      27.6828      0.00000
    167      27.9035      0.00000
    168      28.1847      0.00000
    169      28.2111      0.00000
    170      28.4356      0.00000
    171      28.5875      0.00000
    172      28.7499      0.00000
    173      28.9996      0.00000
    174      29.1074      0.00000
    175      29.2529      0.00000
    176      29.4757      0.00000
    177      29.6300      0.00000
    178      29.8269      0.00000
    179      29.9023      0.00000
    180      30.2434      0.00000
    181      30.5047      0.00000
    182      30.5422      0.00000
    183      30.6456      0.00000
    184      31.0589      0.00000
    185      31.2824      0.00000
    186      31.3388      0.00000
    187      31.5765      0.00000
    188      31.8420      0.00000
    189      32.1893      0.00000
    190      32.2012      0.00000
    191      32.4983      0.00000
    192      32.5595      0.00000
    193      32.6052      0.00000
    194      32.6979      0.00000
    195      32.9477      0.00000
    196      33.1036      0.00000
    197      33.3746      0.00000
    198      33.4803      0.00000
    199      33.5771      0.00000
    200      33.7870      0.00000
    201      33.9731      0.00000
    202      34.0408      0.00000
    203      34.0750      0.00000
    204      34.1903      0.00000
    205      34.3992      0.00000
    206      34.4373      0.00000
    207      34.5670      0.00000
    208      34.6079      0.00000
    209      34.7097      0.00000
    210      34.8105      0.00000
    211      34.9678      0.00000
    212      35.0136      0.00000
    213      35.2514      0.00000
    214      35.3322      0.00000
    215      35.6996      0.00000
    216      35.7684      0.00000
    217      36.0366      0.00000
    218      36.2029      0.00000
    219      36.2919      0.00000
    220      36.5892      0.00000
    221      36.6344      0.00000
    222      36.7686      0.00000
    223      36.9101      0.00000
    224      37.2168      0.00000
    225      37.2659      0.00000
    226      37.4146      0.00000
    227      37.5830      0.00000
    228      37.6735      0.00000
    229      37.7881      0.00000
    230      38.0272      0.00000
    231      38.1681      0.00000
    232      38.3390      0.00000
    233      38.3763      0.00000
    234      38.5967      0.00000
    235      38.7102      0.00000
    236      38.7765      0.00000
    237      38.8820      0.00000
    238      38.9549      0.00000
    239      39.1237      0.00000
    240      39.1796      0.00000
    241      39.3220      0.00000
    242      39.4916      0.00000
    243      39.6611      0.00000
    244      39.8123      0.00000
    245      39.9542      0.00000
    246      40.0135      0.00000
    247      40.2401      0.00000
    248      40.3541      0.00000
    249      40.5780      0.00000
    250      40.7477      0.00000
    251      40.8112      0.00000
    252      40.9656      0.00000
    253      41.0522      0.00000
    254      41.2677      0.00000
    255      41.3708      0.00000
    256      41.4684      0.00000
    257      41.4782      0.00000
    258      41.5102      0.00000
    259      41.5517      0.00000
    260      41.6215      0.00000
    261      41.6633      0.00000
    262      41.6882      0.00000
    263      41.7294      0.00000
    264      41.7560      0.00000
    265      41.7765      0.00000
    266      41.7975      0.00000
    267      41.8251      0.00000
    268      41.8597      0.00000
    269      41.8876      0.00000
    270      41.9089      0.00000
    271      41.9437      0.00000
    272      41.9632      0.00000
    273      42.0492      0.00000
    274      42.0833      0.00000
    275      42.0858      0.00000
    276      42.1389      0.00000
    277      42.1680      0.00000
    278      42.2002      0.00000
    279      42.2168      0.00000
    280      42.2349      0.00000
    281      42.2682      0.00000
    282      42.3121      0.00000
    283      42.3381      0.00000
    284      42.3700      0.00000
    285      42.4118      0.00000
    286      42.4626      0.00000
    287      42.5310      0.00000
    288      42.5373      0.00000
    289      42.6044      0.00000
    290      42.6582      0.00000
    291      42.7599      0.00000
    292      42.8853      0.00000
    293      42.9807      0.00000
    294      43.1665      0.00000
    295      43.3914      0.00000
    296      43.5025      0.00000
    297      43.8456      0.00000
    298      43.9524      0.00000
    299      44.1155      0.00000
    300      44.2844      0.00000
    301      44.4352      0.00000
    302      44.5300      0.00000
    303      44.6737      0.00000
    304      44.7986      0.00000
    305      45.0265      0.00000
    306      45.0965      0.00000
    307      45.2385      0.00000
    308      45.4945      0.00000
    309      45.6023      0.00000
    310      45.8744      0.00000
    311      45.9793      0.00000
    312      46.1674      0.00000
    313      46.3108      0.00000
    314      46.4296      0.00000
    315      46.5263      0.00000
    316      46.5746      0.00000
    317      46.8578      0.00000
    318      47.0394      0.00000
    319      47.1078      0.00000
    320      47.1390      0.00000
    321      47.2167      0.00000
    322      47.3315      0.00000
    323      47.3889      0.00000
    324      47.4736      0.00000
    325      47.5233      0.00000
    326      47.5989      0.00000
    327      47.6225      0.00000
    328      47.6701      0.00000
    329      47.7537      0.00000
    330      47.7988      0.00000
    331      47.8457      0.00000
    332      47.8829      0.00000
    333      47.9545      0.00000
    334      48.0699      0.00000
    335      48.1283      0.00000
    336      48.3595      0.00000
    337      48.4404      0.00000
    338      48.5085      0.00000
    339      48.6075      0.00000
    340      48.7155      0.00000
    341      48.7480      0.00000
    342      48.9261      0.00000
    343      49.0264      0.00000
    344      49.3782      0.00000
    345      49.4090      0.00000
    346      49.4765      0.00000
    347      49.8143      0.00000
    348      49.8682      0.00000
    349      50.2772      0.00000
    350      50.4621      0.00000
    351      50.5861      0.00000
    352      50.6709      0.00000
    353      50.6925      0.00000
    354      50.9156      0.00000
    355      51.0809      0.00000
    356      51.2338      0.00000
    357      51.3283      0.00000
    358      51.5315      0.00000
    359      51.8262      0.00000
    360      51.9731      0.00000
    361      52.1946      0.00000
    362      52.3310      0.00000
    363      52.5003      0.00000
    364      52.5705      0.00000
    365      52.7778      0.00000
    366      52.8184      0.00000
    367      52.8974      0.00000
    368      53.1190      0.00000
    369      53.1961      0.00000
    370      53.5248      0.00000
    371      53.6013      0.00000
    372      53.7257      0.00000
    373      53.7789      0.00000
    374      53.9276      0.00000
    375      53.9828      0.00000
    376      54.1492      0.00000
    377      54.2429      0.00000
    378      54.2882      0.00000
    379      54.5678      0.00000
    380      54.5934      0.00000
    381      54.7749      0.00000
    382      54.8521      0.00000
    383      54.9827      0.00000
    384      55.1832      0.00000
    385      55.2542      0.00000
    386      55.4671      0.00000
    387      55.5713      0.00000
    388      55.6478      0.00000
    389      55.8361      0.00000
    390      55.9797      0.00000
    391      56.0513      0.00000
    392      56.2384      0.00000
    393      56.3519      0.00000
    394      56.5294      0.00000
    395      56.6654      0.00000
    396      56.8434      0.00000
    397      57.0812      0.00000
    398      57.2244      0.00000
    399      57.2720      0.00000
    400      57.3835      0.00000
    401      57.5311      0.00000
    402      57.7224      0.00000
    403      57.9747      0.00000
    404      58.0431      0.00000
    405      58.1521      0.00000
    406      58.2353      0.00000
    407      58.4007      0.00000
    408      58.4978      0.00000
    409      58.6066      0.00000
    410      58.7509      0.00000
    411      58.9159      0.00000
    412      59.0582      0.00000
    413      59.0788      0.00000
    414      59.2462      0.00000
    415      59.3114      0.00000
    416      59.3941      0.00000
    417      59.5099      0.00000
    418      59.6013      0.00000
    419      59.7321      0.00000
    420      59.9091      0.00000
    421      60.1016      0.00000
    422      60.2060      0.00000
    423      60.2765      0.00000
    424      60.4582      0.00000
    425      60.6920      0.00000
    426      60.7840      0.00000
    427      60.7987      0.00000
    428      61.0688      0.00000
    429      61.2184      0.00000
    430      61.4864      0.00000
    431      61.5103      0.00000
    432      61.6040      0.00000
    433      61.7780      0.00000
    434      61.8589      0.00000
    435      62.0050      0.00000
    436      62.0961      0.00000
    437      62.2746      0.00000
    438      62.4301      0.00000
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    440      62.6332      0.00000
    441      62.7152      0.00000
    442      62.8739      0.00000
    443      63.0522      0.00000
    444      63.2179      0.00000
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    446      63.5738      0.00000
    447      63.6145      0.00000
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    450      64.0551      0.00000
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    453      64.3381      0.00000
    454      64.4535      0.00000
    455      64.6245      0.00000
    456      64.6816      0.00000
    457      64.6921      0.00000
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    459      65.0702      0.00000
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    464      65.7088      0.00000
    465      65.8237      0.00000
    466      66.1285      0.00000
    467      66.2001      0.00000
    468      66.3874      0.00000
    469      66.5458      0.00000
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    471      66.8095      0.00000
    472      66.8429      0.00000
    473      66.9966      0.00000
    474      67.3089      0.00000
    475      67.4051      0.00000
    476      67.6262      0.00000
    477      67.7736      0.00000
    478      67.9337      0.00000
    479      68.2940      0.00000
    480      68.5361      0.00000
    481      68.7610      0.00000
    482      68.9229      0.00000
    483      69.3929      0.00000
    484      69.5045      0.00000
    485      69.5188      0.00000
    486      69.6872      0.00000
    487      69.8403      0.00000
    488      70.0524      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
 -7.148   0.010   0.012  -0.027  -0.002  -7.375   0.009   0.012
  0.010  -7.169  -0.018  -0.005   0.026   0.009  -7.395  -0.018
  0.012  -0.018  -7.192   0.011  -0.003   0.012  -0.018  -7.419
 -0.027  -0.005   0.011  -7.173   0.005  -0.027  -0.005   0.011
 -0.002   0.026  -0.003   0.005  -7.157  -0.002   0.025  -0.003
 -7.375   0.009   0.012  -0.027  -0.002  -7.592   0.009   0.011
  0.009  -7.395  -0.018  -0.005   0.025   0.009  -7.612  -0.017
  0.012  -0.018  -7.419   0.011  -0.003   0.011  -0.017  -7.635
 -0.027  -0.005   0.011  -7.400   0.005  -0.027  -0.005   0.011
 -0.002   0.025  -0.003   0.005  -7.384  -0.002   0.025  -0.003
  0.006   0.022   0.017  -0.007   0.001   0.006   0.023   0.017
  0.011   0.043   0.034  -0.012   0.002   0.012   0.044   0.035
 -0.051   0.129  -0.006  -0.011  -0.050  -0.051   0.130  -0.006
 -0.011   0.078   0.186  -0.081  -0.003  -0.011   0.079   0.187
  0.039  -0.011   0.018   0.124  -0.061   0.039  -0.011   0.017
 -0.067   0.170  -0.010  -0.014  -0.066  -0.068   0.171  -0.009
 -0.014   0.101   0.241  -0.104  -0.003  -0.014   0.102   0.243
  0.052  -0.014   0.024   0.163  -0.078   0.052  -0.014   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.155  -0.275   0.079   0.272  -0.090  -3.244   0.308  -0.123  -0.354   0.068  -0.160  -0.002   0.098  -0.063  -0.042   0.003
 -0.275   2.315  -0.420   0.633  -0.425   0.322  -3.385   0.478  -0.745   0.580  -0.042  -0.033  -0.206   0.044  -0.037  -0.018
  0.079  -0.420   2.366   0.202   0.031  -0.118   0.489  -3.408  -0.208  -0.055   0.134  -0.034   0.082  -0.010  -0.104  -0.010
  0.272   0.633   0.202   2.478  -0.470  -0.341  -0.742  -0.202  -3.522   0.631   0.182   0.008  -0.032  -0.012  -0.193   0.005
 -0.090  -0.425   0.031  -0.470   2.349   0.078   0.570  -0.064   0.648  -3.416  -0.002  -0.001   0.005  -0.003   0.011   0.020
 -3.244   0.322  -0.118  -0.341   0.078   5.331  -0.376   0.092   0.412  -0.066   0.272   0.006  -0.068   0.066   0.049  -0.018
  0.308  -3.385   0.489  -0.742   0.570  -0.376   5.509  -0.449   0.787  -0.727   0.110   0.072   0.217  -0.079   0.052   0.055
 -0.123   0.478  -3.408  -0.202  -0.064   0.092  -0.449   5.429   0.162   0.034  -0.275   0.070  -0.139   0.049   0.114   0.024
 -0.354  -0.745  -0.208  -3.522   0.648   0.412   0.787   0.162   5.513  -0.866  -0.381  -0.025   0.054   0.027   0.191  -0.015
  0.068   0.580  -0.055   0.631  -3.416  -0.066  -0.727   0.034  -0.866   5.349  -0.047   0.003  -0.022  -0.013  -0.044  -0.030
 -0.160  -0.042   0.134   0.182  -0.002   0.272   0.110  -0.275  -0.381  -0.047   1.912  -0.082  -0.005  -0.022   0.038   0.012
 -0.002  -0.033  -0.034   0.008  -0.001   0.006   0.072   0.070  -0.025   0.003  -0.082   0.008   0.000  -0.003   0.001   0.001
  0.098  -0.206   0.082  -0.032   0.005  -0.068   0.217  -0.139   0.054  -0.022  -0.005   0.000   0.282  -0.037  -0.005  -0.031
 -0.063   0.044  -0.010  -0.012  -0.003   0.066  -0.079   0.049   0.027  -0.013  -0.022  -0.003  -0.037   0.235   0.013   0.004
 -0.042  -0.037  -0.104  -0.193   0.011   0.049   0.052   0.114   0.191  -0.044   0.038   0.001  -0.005   0.013   0.274   0.002
  0.003  -0.018  -0.010   0.005   0.020  -0.018   0.055   0.024  -0.015  -0.030   0.012   0.001  -0.031   0.004   0.002   0.005
  0.010  -0.035  -0.057   0.030  -0.000  -0.017   0.077   0.115  -0.066  -0.001   0.021   0.003   0.002  -0.023  -0.002   0.002
 -0.004   0.006   0.010  -0.015   0.022   0.011  -0.016  -0.011   0.048  -0.037  -0.019  -0.000   0.003  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.389E+02 -.610E+02 0.667E+02   0.426E+02 0.580E+02 -.749E+02   -.228E+01 0.126E+01 0.431E+01   -.121E-02 0.549E-03 0.235E-02
   0.364E+02 -.657E+02 0.469E+02   -.349E+02 0.659E+02 -.482E+02   0.490E+00 0.313E+00 0.720E+00   0.450E-02 0.414E-02 0.580E-02
   0.348E+02 0.400E+02 -.485E+02   -.347E+02 -.408E+02 0.486E+02   -.343E+00 -.974E+00 -.143E+01   0.150E-02 -.310E-03 -.199E-02
   0.830E+01 0.861E+02 0.175E+02   -.850E+01 -.876E+02 -.159E+02   0.145E+01 0.274E-01 -.981E+00   0.389E-02 -.144E-02 -.343E-02
   0.581E+02 -.110E+03 -.802E+02   -.552E+02 0.111E+03 0.840E+02   -.166E+01 -.133E+01 -.615E+00   0.958E-02 0.550E-02 -.102E-01
   -.232E+02 0.193E+02 -.596E+02   0.233E+02 -.202E+02 0.598E+02   0.121E+01 0.139E+01 -.423E+00   -.272E-02 -.863E-04 -.341E-04
   0.238E+02 0.139E+01 0.914E+02   -.251E+02 0.217E+00 -.949E+02   0.463E+00 -.111E+01 0.236E+01   0.318E-02 0.410E-02 -.360E-02
   -.833E+02 0.155E+03 -.943E+02   0.826E+02 -.156E+03 0.982E+02   -.209E+00 0.169E-01 -.578E+00   -.113E-01 -.304E-02 -.933E-02
   0.148E+02 -.409E+02 -.238E+02   -.140E+02 0.403E+02 0.243E+02   0.125E+00 0.257E+00 0.111E+00   -.777E-03 0.176E-02 0.720E-03
   -.309E+02 0.572E+02 0.549E+02   0.311E+02 -.567E+02 -.551E+02   -.656E+00 -.423E-01 -.172E+01   -.306E-02 -.345E-02 0.419E-02
   0.124E+02 -.133E+02 0.415E+02   -.128E+02 0.131E+02 -.419E+02   -.172E+01 -.199E+00 -.111E+01   -.764E-04 0.740E-03 -.498E-03
   0.214E+02 0.549E+02 0.180E+02   -.212E+02 -.556E+02 -.196E+02   0.772E+00 0.103E+01 -.113E+00   0.327E-02 -.342E-02 0.417E-02
   -.583E+02 -.849E+02 -.560E+02   0.584E+02 0.856E+02 0.570E+02   0.409E+00 0.408E+00 0.134E+00   -.245E-02 0.190E-02 -.323E-02
   0.102E+02 -.382E+02 0.212E+02   -.120E+02 0.409E+02 -.157E+02   0.302E+00 0.312E+00 -.344E+01   0.563E-03 -.128E-02 -.251E-02
   0.185E+02 0.390E+02 -.535E+02   -.190E+02 -.391E+02 0.544E+02   0.806E+00 -.933E+00 0.890E-01   0.305E-02 -.344E-02 -.140E-02
   -.225E+01 -.401E+02 0.611E+02   -.755E+00 0.405E+02 -.600E+02   -.121E+01 0.654E+00 -.491E+00   -.288E-02 0.246E-02 0.456E-02
 -----------------------------------------------------------------------------------------------
   0.204E+01 -.107E+01 0.318E+01   -.533E-13 0.107E-12 0.142E-13   -.205E+01 0.107E+01 -.317E+01   0.502E-02 0.468E-02 -.145E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.67690      4.16034      6.45480         1.481140     -1.752828     -3.889450
      3.45155      3.04869      0.14353         2.059467      0.504040     -0.517715
      2.34689      1.37150      4.90037        -0.216745     -1.763571     -1.313372
      2.99385      0.83274      2.31123         1.248538     -1.442343      0.539004
      3.23841      3.16049      3.21264         1.184583     -0.043876      3.254448
      5.47506      1.65208      5.09521         1.373040      0.471402     -0.196993
      5.37552      1.82646      1.75734        -0.863927      0.496812     -1.203237
      0.50721      0.35826      2.97524        -0.911214     -0.721497      3.295877
      1.73565      4.43732      5.16678         0.970561     -0.364780      0.540772
      0.52855      6.39044      0.21187        -0.448195      0.427363     -1.897642
      1.97567      4.85989      1.97399        -2.090175     -0.384500     -1.539002
      3.51517      6.36489      0.07776         1.021702      0.316944     -1.684040
      6.40404      3.51833      3.43701         0.537533      1.138352      1.052092
      5.05920      4.91737      1.90920        -1.497535      3.071206      2.054614
      4.31288      5.72831      4.16553         0.358810     -1.015781      0.934474
      1.41378      2.34665      0.92309        -4.211703      1.065330      0.565385
 -----------------------------------------------------------------------------------
    total drift:                               -0.004122      0.002272     -0.004784


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.10487245 eV

  energy  without entropy=     -175.11399896  energy(sigma->0) =     -175.10791462
 
 d Force =-0.2076207E-01[-0.363E-01,-0.523E-02]  d Energy =-0.2065256E-01-0.110E-03
 d Force = 0.2413686E+01[ 0.227E+01, 0.256E+01]  d Ewald  = 0.2413540E+01 0.146E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.104872  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.390396 eV

  maximum distance moved by ions :      0.31E-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= 2.002 BETA=-1.010
     LOOP+:  cpu time    3.42: real time    3.44


----------------------------------------- Iteration   38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: 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  :  1632
 total energy-change (2. order) : 0.1422896E-01  (-0.2675164E-03)
 number of electron     112.0000105 magnetization 
 augmentation part       25.3078437 magnetization 

 Broyden mixing:
  rms(total) = 0.45239E-02    rms(broyden)= 0.45051E-02
  rms(prec ) = 0.56181E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6486.73410155
  -Hartree energ DENC   =      -989.92441214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09621714
  PAW double counting   =     15433.36003688   -14580.97231208
  entropy T*S    EENTRO =         0.00713075
  eigenvalues    EBANDS =      -260.06192355
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.09066835 eV

  energy without entropy =     -175.09779911  energy(sigma->0) =     -175.09304527


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




----------------------------------------- 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    0.38: 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) :-0.9833801E-04  (-0.5804950E-03)
 number of electron     112.0000105 magnetization 
 augmentation part       25.3080376 magnetization 

 Broyden mixing:
  rms(total) = 0.35819E-02    rms(broyden)= 0.35688E-02
  rms(prec ) = 0.65877E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7419
  0.7419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6486.73410155
  -Hartree energ DENC   =      -989.93616031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09559167
  PAW double counting   =     15433.97933790   -14581.59057803
  entropy T*S    EENTRO =         0.00962864
  eigenvalues    EBANDS =      -260.05443214
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.09076669 eV

  energy without entropy =     -175.10039533  energy(sigma->0) =     -175.09397624


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




----------------------------------------- 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    0.36: 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  :   919
 total energy-change (2. order) :-0.4238934E-03  (-0.1706329E-04)
 number of electron     112.0000105 magnetization 
 augmentation part       25.3075403 magnetization 

 Broyden mixing:
  rms(total) = 0.42795E-02    rms(broyden)= 0.42683E-02
  rms(prec ) = 0.49972E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5646
  0.9862  0.1430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6486.73410155
  -Hartree energ DENC   =      -989.92200847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09638304
  PAW double counting   =     15434.04535925   -14581.65751474
  entropy T*S    EENTRO =         0.00713018
  eigenvalues    EBANDS =      -260.06480267
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.09119058 eV

  energy without entropy =     -175.09832076  energy(sigma->0) =     -175.09356731


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




----------------------------------------- Iteration   38(   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  :   670
 total energy-change (2. order) : 0.9346713E-06  (-0.3590031E-06)
 number of electron     112.0000105 magnetization 
 augmentation part       25.3075403 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6486.73410155
  -Hartree energ DENC   =      -989.92314456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09630767
  PAW double counting   =     15434.73088948   -14582.34299113
  entropy T*S    EENTRO =         0.00713041
  eigenvalues    EBANDS =      -260.06379509
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.09118965 eV

  energy without entropy =     -175.09832006  energy(sigma->0) =     -175.09356645


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




 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 -36.2331       2 -36.7955       3 -36.4900       4 -36.3306       5 -33.7455
       6 -34.3067       7 -33.7391       8 -33.6233       9 -34.8594      10 -34.7167
      11 -34.5394      12 -34.5467      13 -38.7455      14 -38.7369      15 -38.7417
      16 -38.8704
 
 
 
 E-fermi :   6.4796     XC(G=0): -12.6352     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8296      2.00000
      2     -24.6946      2.00000
      3     -24.6366      2.00000
      4     -24.4705      2.00000
      5     -24.3029      2.00000
      6     -24.2271      2.00000
      7     -24.2157      2.00000
      8     -24.1515      2.00000
      9     -24.0475      2.00000
     10     -23.9754      2.00000
     11     -23.9349      2.00000
     12     -23.3694      2.00000
     13      -1.3898      2.00000
     14       1.1190      2.00000
     15       1.3045      2.00000
     16       1.5215      2.00000
     17       1.5968      2.00000
     18       1.7033      2.00000
     19       1.8720      2.00000
     20       2.0145      2.00000
     21       2.1263      2.00000
     22       2.1813      2.00000
     23       2.2468      2.00000
     24       2.5167      2.00000
     25       2.7053      2.00000
     26       2.8196      2.00000
     27       2.8641      2.00000
     28       2.9200      2.00000
     29       3.1954      2.00000
     30       3.2692      2.00000
     31       3.3135      2.00000
     32       3.5398      2.00000
     33       3.6142      2.00000
     34       3.6892      2.00000
     35       3.7916      2.00000
     36       3.8299      2.00000
     37       3.9001      2.00000
     38       4.1553      2.00000
     39       4.3010      2.00000
     40       4.3266      2.00000
     41       4.4652      2.00000
     42       4.5577      2.00000
     43       4.6989      2.00000
     44       4.8111      2.00000
     45       4.8777      2.00000
     46       4.9604      2.00000
     47       5.1930      2.00000
     48       5.2163      2.00000
     49       5.4241      2.00000
     50       5.6418      2.00000
     51       5.6572      2.00000
     52       5.7287      2.00000
     53       5.9514      2.00000
     54       6.0813      2.00003
     55       6.1333      2.00038
     56       6.3781      1.99964
     57       6.8694     -0.00005
     58       7.0148     -0.00000
     59       7.2359     -0.00000
     60       7.3737     -0.00000
     61       7.4090     -0.00000
     62       7.6436     -0.00000
     63       7.6899     -0.00000
     64       7.8382     -0.00000
     65       7.9373     -0.00000
     66       8.0616     -0.00000
     67       8.0943     -0.00000
     68       8.2149     -0.00000
     69       8.3525     -0.00000
     70       8.4901     -0.00000
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    488      70.1389      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
 -7.146   0.009   0.012  -0.026  -0.002  -7.373   0.009   0.012
  0.009  -7.167  -0.017  -0.005   0.025   0.009  -7.394  -0.017
  0.012  -0.017  -7.190   0.011  -0.003   0.012  -0.017  -7.416
 -0.026  -0.005   0.011  -7.171   0.005  -0.026  -0.005   0.010
 -0.002   0.025  -0.003   0.005  -7.156  -0.002   0.025  -0.003
 -7.373   0.009   0.012  -0.026  -0.002  -7.590   0.009   0.012
  0.009  -7.394  -0.017  -0.005   0.025   0.009  -7.610  -0.017
  0.012  -0.017  -7.416   0.010  -0.003   0.012  -0.017  -7.632
 -0.026  -0.005   0.010  -7.398   0.005  -0.026  -0.005   0.010
 -0.002   0.025  -0.003   0.005  -7.383  -0.002   0.024  -0.003
  0.006   0.022   0.017  -0.006   0.001   0.006   0.022   0.017
  0.012   0.042   0.033  -0.011   0.002   0.012   0.043   0.035
 -0.051   0.128  -0.006  -0.011  -0.050  -0.051   0.129  -0.006
 -0.011   0.078   0.184  -0.080  -0.003  -0.011   0.080   0.186
  0.039  -0.011   0.018   0.123  -0.060   0.039  -0.011   0.017
 -0.067   0.169  -0.010  -0.014  -0.066  -0.067   0.170  -0.009
 -0.014   0.101   0.239  -0.103  -0.003  -0.014   0.103   0.241
  0.052  -0.014   0.024   0.162  -0.078   0.052  -0.014   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.170  -0.264   0.081   0.283  -0.090  -3.266   0.293  -0.125  -0.367   0.069  -0.157  -0.003   0.099  -0.064  -0.045   0.003
 -0.264   2.321  -0.417   0.640  -0.430   0.307  -3.393   0.475  -0.752   0.586  -0.049  -0.033  -0.205   0.043  -0.037  -0.018
  0.081  -0.417   2.380   0.200   0.031  -0.120   0.486  -3.423  -0.206  -0.054   0.135  -0.034   0.086  -0.008  -0.105  -0.010
  0.283   0.640   0.200   2.492  -0.468  -0.353  -0.749  -0.199  -3.541   0.626   0.178   0.008  -0.032  -0.012  -0.192   0.005
 -0.090  -0.430   0.031  -0.468   2.367   0.079   0.575  -0.064   0.644  -3.439  -0.006  -0.001   0.003  -0.003   0.011   0.020
 -3.266   0.307  -0.120  -0.353   0.079   5.360  -0.360   0.093   0.426  -0.069   0.271   0.006  -0.069   0.066   0.053  -0.018
  0.293  -3.393   0.486  -0.749   0.575  -0.360   5.517  -0.444   0.794  -0.738   0.120   0.071   0.214  -0.078   0.053   0.055
 -0.125   0.475  -3.423  -0.199  -0.064   0.093  -0.444   5.446   0.159   0.034  -0.276   0.069  -0.141   0.048   0.115   0.024
 -0.367  -0.752  -0.206  -3.541   0.644   0.426   0.794   0.159   5.537  -0.859  -0.378  -0.024   0.054   0.026   0.190  -0.016
  0.069   0.586  -0.054   0.626  -3.439  -0.069  -0.738   0.034  -0.859   5.375  -0.042   0.002  -0.022  -0.013  -0.045  -0.031
 -0.157  -0.049   0.135   0.178  -0.006   0.271   0.120  -0.276  -0.378  -0.042   1.916  -0.082  -0.004  -0.023   0.037   0.012
 -0.003  -0.033  -0.034   0.008  -0.001   0.006   0.071   0.069  -0.024   0.002  -0.082   0.008  -0.000  -0.002   0.001   0.001
  0.099  -0.205   0.086  -0.032   0.003  -0.069   0.214  -0.141   0.054  -0.022  -0.004  -0.000   0.282  -0.036  -0.005  -0.031
 -0.064   0.043  -0.008  -0.012  -0.003   0.066  -0.078   0.048   0.026  -0.013  -0.023  -0.002  -0.036   0.234   0.013   0.004
 -0.045  -0.037  -0.105  -0.192   0.011   0.053   0.053   0.115   0.190  -0.045   0.037   0.001  -0.005   0.013   0.274   0.003
  0.003  -0.018  -0.010   0.005   0.020  -0.018   0.055   0.024  -0.016  -0.031   0.012   0.001  -0.031   0.004   0.003   0.005
  0.010  -0.035  -0.057   0.030   0.000  -0.018   0.077   0.115  -0.065  -0.001   0.021   0.003   0.002  -0.023  -0.002   0.002
 -0.004   0.006   0.010  -0.015   0.022   0.011  -0.016  -0.011   0.048  -0.037  -0.019  -0.000   0.003  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.391E+02 -.601E+02 0.661E+02   0.428E+02 0.571E+02 -.743E+02   -.229E+01 0.125E+01 0.434E+01   0.149E-01 -.972E-03 -.985E-03
   0.369E+02 -.649E+02 0.448E+02   -.355E+02 0.650E+02 -.459E+02   0.525E+00 0.283E+00 0.838E+00   -.986E-02 -.336E-02 0.115E-02
   0.349E+02 0.385E+02 -.467E+02   -.347E+02 -.392E+02 0.467E+02   -.304E+00 -.102E+01 -.149E+01   -.146E-01 0.122E-02 0.232E-02
   0.578E+01 0.842E+02 0.178E+02   -.577E+01 -.856E+02 -.164E+02   0.147E+01 0.763E-02 -.890E+00   -.174E-01 0.118E-04 -.114E-02
   0.591E+02 -.108E+03 -.792E+02   -.563E+02 0.109E+03 0.832E+02   -.168E+01 -.114E+01 -.661E+00   -.287E-01 -.168E-01 -.722E-02
   -.251E+02 0.206E+02 -.586E+02   0.253E+02 -.215E+02 0.587E+02   0.116E+01 0.136E+01 -.369E+00   0.288E-01 0.132E-02 0.126E-01
   0.254E+02 0.192E+01 0.917E+02   -.267E+02 -.380E+00 -.954E+02   0.479E+00 -.105E+01 0.228E+01   0.330E-01 0.895E-03 -.200E-01
   -.808E+02 0.153E+03 -.966E+02   0.798E+02 -.153E+03 0.101E+03   -.832E-01 -.100E+00 -.611E+00   0.222E-01 0.117E-01 -.526E-02
   0.157E+02 -.402E+02 -.235E+02   -.149E+02 0.396E+02 0.239E+02   0.900E-01 0.255E+00 0.566E-01   -.109E-01 -.125E-02 0.659E-02
   -.299E+02 0.559E+02 0.561E+02   0.301E+02 -.554E+02 -.563E+02   -.706E+00 0.561E-01 -.175E+01   0.343E-02 0.459E-02 0.253E-03
   0.112E+02 -.115E+02 0.417E+02   -.115E+02 0.113E+02 -.422E+02   -.158E+01 -.244E+00 -.115E+01   -.886E-02 0.683E-03 -.484E-02
   0.209E+02 0.533E+02 0.156E+02   -.207E+02 -.540E+02 -.169E+02   0.724E+00 0.116E+01 0.432E-01   -.646E-02 0.371E-02 0.355E-02
   -.588E+02 -.840E+02 -.567E+02   0.589E+02 0.847E+02 0.576E+02   0.401E+00 0.407E+00 0.200E+00   0.116E-01 -.239E-02 -.737E-03
   0.111E+02 -.377E+02 0.212E+02   -.129E+02 0.405E+02 -.157E+02   0.224E+00 0.229E+00 -.344E+01   0.112E-01 -.484E-03 -.950E-02
   0.173E+02 0.386E+02 -.520E+02   -.177E+02 -.387E+02 0.526E+02   0.846E+00 -.911E+00 0.331E-01   0.123E-03 0.558E-03 0.625E-03
   -.274E+01 -.408E+02 0.613E+02   -.156E+00 0.413E+02 -.603E+02   -.125E+01 0.704E+00 -.496E+00   -.696E-02 -.382E-02 -.275E-02
 -----------------------------------------------------------------------------------------------
   0.195E+01 -.125E+01 0.309E+01   -.239E-13 0.497E-13 -.711E-14   -.197E+01 0.125E+01 -.306E+01   0.214E-01 -.438E-02 -.253E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.67927      4.16083      6.45093         1.439520     -1.765643     -3.796900
      3.45572      3.04936      0.13422         1.924377      0.391941     -0.275824
      2.34079      1.36899      4.90916        -0.163678     -1.639160     -1.525788
      2.98485      0.83136      2.31193         1.458305     -1.374413      0.517273
      3.24445      3.17071      3.21298         1.107393     -0.235180      3.295092
      5.47174      1.65469      5.10113         1.432348      0.400993     -0.257954
      5.37066      1.82628      1.76959        -0.865762      0.485586     -1.441771
      0.51475      0.35717      2.96760        -1.075590     -0.729800      3.502236
      1.73832      4.43545      5.16957         0.929772     -0.362033      0.445362
      0.53365      6.38586      0.21559        -0.505685      0.593573     -1.949398
      1.96950      4.86153      1.97705        -1.895322     -0.483916     -1.626522
      3.51404      6.35180      0.06298         0.929958      0.457901     -1.283061
      6.40245      3.52215      3.43482         0.551826      1.124536      1.142895
      5.06539      4.92374      1.90438        -1.577752      3.019762      2.062559
      4.31061      5.73409      4.16850         0.451734     -1.047834      0.697147
      1.41275      2.34395      0.92872        -4.144600      1.161413      0.493916
 -----------------------------------------------------------------------------------
    total drift:                               -0.003155     -0.002272     -0.000738


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.09118965 eV

  energy  without entropy=     -175.09832006  energy(sigma->0) =     -175.09356645
 
 d Force =-0.1417884E-01[-0.295E-01, 0.113E-02]  d Energy =-0.1368280E-01-0.496E-03
 d Force = 0.2695591E+01[ 0.256E+01, 0.284E+01]  d Ewald  = 0.2695499E+01 0.916E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.091190  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.376713 eV

  maximum distance moved by ions :      0.31E-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= 1.998 BETA=-1.006
     LOOP+:  cpu time    3.98: real time    4.00


----------------------------------------- Iteration   39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.27: 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  :  1560
 total energy-change (2. order) : 0.7797516E-02  (-0.3323570E-03)
 number of electron     112.0000090 magnetization 
 augmentation part       25.3078419 magnetization 

 Broyden mixing:
  rms(total) = 0.73589E-02    rms(broyden)= 0.73353E-02
  rms(prec ) = 0.88657E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6489.69860464
  -Hartree energ DENC   =      -987.10033757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10252181
  PAW double counting   =     15439.50501741   -14587.08491466
  entropy T*S    EENTRO =         0.00709308
  eigenvalues    EBANDS =      -259.94025535
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.08339307 eV

  energy without entropy =     -175.09048615  energy(sigma->0) =     -175.08575743


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: 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) :-0.7612354E-03  (-0.8139567E-03)
 number of electron     112.0000090 magnetization 
 augmentation part       25.3084510 magnetization 

 Broyden mixing:
  rms(total) = 0.55388E-02    rms(broyden)= 0.55359E-02
  rms(prec ) = 0.75479E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9106
  0.9106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6489.69860464
  -Hartree energ DENC   =      -987.07621940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10389212
  PAW double counting   =     15437.72059764   -14585.30363761
  entropy T*S    EENTRO =         0.00709264
  eigenvalues    EBANDS =      -259.96062129
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.08415430 eV

  energy without entropy =     -175.09124694  energy(sigma->0) =     -175.08651852


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




----------------------------------------- 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    0.36: real time    0.36
    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  :   915
 total energy-change (2. order) : 0.2524818E-04  (-0.1793881E-04)
 number of electron     112.0000090 magnetization 
 augmentation part       25.3084510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6489.69860464
  -Hartree energ DENC   =      -987.08267056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10341802
  PAW double counting   =     15436.86375328   -14584.44621844
  entropy T*S    EENTRO =         0.00709236
  eigenvalues    EBANDS =      -259.95519350
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.08412906 eV

  energy without entropy =     -175.09122142  energy(sigma->0) =     -175.08649318


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




 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 -36.2256       2 -36.7947       3 -36.4854       4 -36.3303       5 -33.7475
       6 -34.3138       7 -33.7498       8 -33.6107       9 -34.8504      10 -34.7091
      11 -34.5299      12 -34.5368      13 -38.7429      14 -38.7346      15 -38.7339
      16 -38.8736
 
 
 
 E-fermi :   6.4923     XC(G=0): -12.6348     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8308      2.00000
      2     -24.6982      2.00000
      3     -24.6405      2.00000
      4     -24.4746      2.00000
      5     -24.3076      2.00000
      6     -24.2300      2.00000
      7     -24.2127      2.00000
      8     -24.1511      2.00000
      9     -24.0501      2.00000
     10     -23.9726      2.00000
     11     -23.9308      2.00000
     12     -23.3705      2.00000
     13      -1.3901      2.00000
     14       1.1248      2.00000
     15       1.3070      2.00000
     16       1.5274      2.00000
     17       1.5929      2.00000
     18       1.7076      2.00000
     19       1.8791      2.00000
     20       2.0219      2.00000
     21       2.1315      2.00000
     22       2.1880      2.00000
     23       2.2447      2.00000
     24       2.5206      2.00000
     25       2.7127      2.00000
     26       2.8201      2.00000
     27       2.8765      2.00000
     28       2.9169      2.00000
     29       3.1955      2.00000
     30       3.2681      2.00000
     31       3.3185      2.00000
     32       3.5401      2.00000
     33       3.6078      2.00000
     34       3.6907      2.00000
     35       3.7933      2.00000
     36       3.8361      2.00000
     37       3.8896      2.00000
     38       4.1593      2.00000
     39       4.2955      2.00000
     40       4.3311      2.00000
     41       4.4712      2.00000
     42       4.5475      2.00000
     43       4.6985      2.00000
     44       4.8203      2.00000
     45       4.8747      2.00000
     46       4.9516      2.00000
     47       5.1999      2.00000
     48       5.2050      2.00000
     49       5.4422      2.00000
     50       5.6359      2.00000
     51       5.6653      2.00000
     52       5.7250      2.00000
     53       5.9445      2.00000
     54       6.0788      2.00001
     55       6.1335      2.00022
     56       6.3907      1.99983
     57       6.8764     -0.00006
     58       7.0134     -0.00000
     59       7.2355     -0.00000
     60       7.3677     -0.00000
     61       7.4220     -0.00000
     62       7.6285     -0.00000
     63       7.6993     -0.00000
     64       7.8428     -0.00000
     65       7.9430     -0.00000
     66       8.0571     -0.00000
     67       8.1010     -0.00000
     68       8.2064     -0.00000
     69       8.3570     -0.00000
     70       8.4840     -0.00000
     71       8.6619     -0.00000
     72       8.6986     -0.00000
     73       8.7636     -0.00000
     74       8.9161     -0.00000
     75       8.9668     -0.00000
     76       9.1589     -0.00000
     77       9.4345     -0.00000
     78       9.4877     -0.00000
     79       9.5381     -0.00000
     80       9.5948     -0.00000
     81       9.7593     -0.00000
     82       9.8611      0.00000
     83      10.1047      0.00000
     84      10.2152      0.00000
     85      10.3255      0.00000
     86      10.3658      0.00000
     87      10.4517      0.00000
     88      10.4823      0.00000
     89      10.6147      0.00000
     90      10.6705      0.00000
     91      10.8734      0.00000
     92      10.9691      0.00000
     93      11.0369      0.00000
     94      11.1692      0.00000
     95      11.3352      0.00000
     96      11.5238      0.00000
     97      11.6518      0.00000
     98      11.7648      0.00000
     99      11.9898      0.00000
    100      12.0203      0.00000
    101      12.2850      0.00000
    102      12.4540      0.00000
    103      12.5824      0.00000
    104      12.8693      0.00000
    105      13.1900      0.00000
    106      14.7908      0.00000
    107      15.2977      0.00000
    108      15.8147      0.00000
    109      16.1475      0.00000
    110      16.4200      0.00000
    111      16.5538      0.00000
    112      16.8272      0.00000
    113      17.1492      0.00000
    114      17.4541      0.00000
    115      17.6675      0.00000
    116      18.1704      0.00000
    117      18.2420      0.00000
    118      18.4152      0.00000
    119      18.8080      0.00000
    120      18.9581      0.00000
    121      19.1697      0.00000
    122      19.3119      0.00000
    123      19.4386      0.00000
    124      20.1090      0.00000
    125      20.1509      0.00000
    126      20.3087      0.00000
    127      20.3531      0.00000
    128      20.5099      0.00000
    129      20.5392      0.00000
    130      20.6141      0.00000
    131      20.8558      0.00000
    132      21.0634      0.00000
    133      21.1734      0.00000
    134      21.5143      0.00000
    135      21.6311      0.00000
    136      21.8911      0.00000
    137      21.9415      0.00000
    138      22.1593      0.00000
    139      22.4234      0.00000
    140      22.6309      0.00000
    141      22.8217      0.00000
    142      22.9597      0.00000
    143      23.1192      0.00000
    144      23.2949      0.00000
    145      23.4783      0.00000
    146      23.5581      0.00000
    147      23.6753      0.00000
    148      23.9205      0.00000
    149      24.1635      0.00000
    150      24.5620      0.00000
    151      24.6119      0.00000
    152      24.7846      0.00000
    153      24.8497      0.00000
    154      25.2967      0.00000
    155      25.3309      0.00000
    156      25.6071      0.00000
    157      25.8268      0.00000
    158      25.8765      0.00000
    159      26.1169      0.00000
    160      26.4249      0.00000
    161      26.6610      0.00000
    162      26.7430      0.00000
    163      27.0780      0.00000
    164      27.1746      0.00000
    165      27.4184      0.00000
    166      27.6561      0.00000
    167      27.9326      0.00000
    168      28.1828      0.00000
    169      28.2482      0.00000
    170      28.4556      0.00000
    171      28.5563      0.00000
    172      28.7976      0.00000
    173      29.0191      0.00000
    174      29.1149      0.00000
    175      29.2459      0.00000
    176      29.4231      0.00000
    177      29.6213      0.00000
    178      29.8005      0.00000
    179      29.8789      0.00000
    180      30.2620      0.00000
    181      30.4871      0.00000
    182      30.5647      0.00000
    183      30.6652      0.00000
    184      31.0290      0.00000
    185      31.2868      0.00000
    186      31.2956      0.00000
    187      31.5731      0.00000
    188      31.8370      0.00000
    189      32.1797      0.00000
    190      32.1975      0.00000
    191      32.5054      0.00000
    192      32.5313      0.00000
    193      32.5975      0.00000
    194      32.6924      0.00000
    195      32.9643      0.00000
    196      33.0720      0.00000
    197      33.3851      0.00000
    198      33.4355      0.00000
    199      33.6269      0.00000
    200      33.7895      0.00000
    201      33.9586      0.00000
    202      34.0458      0.00000
    203      34.0728      0.00000
    204      34.1691      0.00000
    205      34.3745      0.00000
    206      34.4551      0.00000
    207      34.5820      0.00000
    208      34.6038      0.00000
    209      34.7812      0.00000
    210      34.8362      0.00000
    211      34.9920      0.00000
    212      35.0215      0.00000
    213      35.2540      0.00000
    214      35.3314      0.00000
    215      35.7489      0.00000
    216      35.7785      0.00000
    217      36.0285      0.00000
    218      36.1611      0.00000
    219      36.2987      0.00000
    220      36.5073      0.00000
    221      36.6200      0.00000
    222      36.7873      0.00000
    223      36.9242      0.00000
    224      37.2143      0.00000
    225      37.2541      0.00000
    226      37.4265      0.00000
    227      37.6061      0.00000
    228      37.6558      0.00000
    229      37.7948      0.00000
    230      38.0110      0.00000
    231      38.1284      0.00000
    232      38.2972      0.00000
    233      38.4001      0.00000
    234      38.6557      0.00000
    235      38.7054      0.00000
    236      38.7985      0.00000
    237      38.8593      0.00000
    238      38.9770      0.00000
    239      39.0912      0.00000
    240      39.1908      0.00000
    241      39.3203      0.00000
    242      39.5032      0.00000
    243      39.6696      0.00000
    244      39.8413      0.00000
    245      39.9610      0.00000
    246      40.0634      0.00000
    247      40.2132      0.00000
    248      40.3166      0.00000
    249      40.5662      0.00000
    250      40.7096      0.00000
    251      40.8036      0.00000
    252      40.9634      0.00000
    253      41.0801      0.00000
    254      41.2825      0.00000
    255      41.3789      0.00000
    256      41.4524      0.00000
    257      41.4976      0.00000
    258      41.5110      0.00000
    259      41.5629      0.00000
    260      41.5962      0.00000
    261      41.6620      0.00000
    262      41.6925      0.00000
    263      41.7285      0.00000
    264      41.7555      0.00000
    265      41.7819      0.00000
    266      41.8124      0.00000
    267      41.8277      0.00000
    268      41.8571      0.00000
    269      41.8939      0.00000
    270      41.9119      0.00000
    271      41.9434      0.00000
    272      41.9681      0.00000
    273      42.0562      0.00000
    274      42.0791      0.00000
    275      42.0972      0.00000
    276      42.1494      0.00000
    277      42.1758      0.00000
    278      42.2064      0.00000
    279      42.2277      0.00000
    280      42.2349      0.00000
    281      42.2749      0.00000
    282      42.3079      0.00000
    283      42.3294      0.00000
    284      42.3821      0.00000
    285      42.4089      0.00000
    286      42.4733      0.00000
    287      42.5082      0.00000
    288      42.5373      0.00000
    289      42.6156      0.00000
    290      42.6715      0.00000
    291      42.7525      0.00000
    292      42.8755      0.00000
    293      43.0116      0.00000
    294      43.1883      0.00000
    295      43.3772      0.00000
    296      43.5293      0.00000
    297      43.8383      0.00000
    298      43.9154      0.00000
    299      44.1213      0.00000
    300      44.2700      0.00000
    301      44.4761      0.00000
    302      44.5326      0.00000
    303      44.6694      0.00000
    304      44.8316      0.00000
    305      45.0281      0.00000
    306      45.0716      0.00000
    307      45.2101      0.00000
    308      45.5071      0.00000
    309      45.5863      0.00000
    310      45.9122      0.00000
    311      45.9935      0.00000
    312      46.1380      0.00000
    313      46.3315      0.00000
    314      46.4524      0.00000
    315      46.5074      0.00000
    316      46.6133      0.00000
    317      46.8791      0.00000
    318      47.0336      0.00000
    319      47.1249      0.00000
    320      47.1618      0.00000
    321      47.2122      0.00000
    322      47.3414      0.00000
    323      47.4160      0.00000
    324      47.4671      0.00000
    325      47.5305      0.00000
    326      47.6136      0.00000
    327      47.6243      0.00000
    328      47.6753      0.00000
    329      47.7529      0.00000
    330      47.8103      0.00000
    331      47.8512      0.00000
    332      47.8902      0.00000
    333      47.9610      0.00000
    334      48.0732      0.00000
    335      48.1021      0.00000
    336      48.3601      0.00000
    337      48.4191      0.00000
    338      48.4852      0.00000
    339      48.6249      0.00000
    340      48.6951      0.00000
    341      48.7656      0.00000
    342      48.9424      0.00000
    343      49.0390      0.00000
    344      49.4051      0.00000
    345      49.4293      0.00000
    346      49.5514      0.00000
    347      49.7868      0.00000
    348      49.8159      0.00000
    349      50.2536      0.00000
    350      50.4535      0.00000
    351      50.5634      0.00000
    352      50.6836      0.00000
    353      50.7428      0.00000
    354      50.8980      0.00000
    355      51.1129      0.00000
    356      51.2327      0.00000
    357      51.3040      0.00000
    358      51.4944      0.00000
    359      51.8607      0.00000
    360      51.9568      0.00000
    361      52.1968      0.00000
    362      52.3376      0.00000
    363      52.4909      0.00000
    364      52.5896      0.00000
    365      52.7523      0.00000
    366      52.8247      0.00000
    367      52.8414      0.00000
    368      53.0761      0.00000
    369      53.1922      0.00000
    370      53.5232      0.00000
    371      53.6251      0.00000
    372      53.7297      0.00000
    373      53.8085      0.00000
    374      53.9263      0.00000
    375      53.9619      0.00000
    376      54.1504      0.00000
    377      54.2638      0.00000
    378      54.3285      0.00000
    379      54.5575      0.00000
    380      54.6116      0.00000
    381      54.7701      0.00000
    382      54.8354      0.00000
    383      54.9840      0.00000
    384      55.1853      0.00000
    385      55.2345      0.00000
    386      55.4661      0.00000
    387      55.5585      0.00000
    388      55.6315      0.00000
    389      55.8042      0.00000
    390      55.9622      0.00000
    391      56.0747      0.00000
    392      56.2556      0.00000
    393      56.3550      0.00000
    394      56.5000      0.00000
    395      56.6803      0.00000
    396      56.8963      0.00000
    397      57.0378      0.00000
    398      57.2228      0.00000
    399      57.2673      0.00000
    400      57.3767      0.00000
    401      57.5296      0.00000
    402      57.6789      0.00000
    403      57.9575      0.00000
    404      58.0587      0.00000
    405      58.1244      0.00000
    406      58.3002      0.00000
    407      58.3847      0.00000
    408      58.4684      0.00000
    409      58.6274      0.00000
    410      58.7520      0.00000
    411      58.9121      0.00000
    412      59.0673      0.00000
    413      59.1189      0.00000
    414      59.2177      0.00000
    415      59.2409      0.00000
    416      59.4198      0.00000
    417      59.5394      0.00000
    418      59.6325      0.00000
    419      59.7249      0.00000
    420      59.8454      0.00000
    421      60.0949      0.00000
    422      60.2371      0.00000
    423      60.2703      0.00000
    424      60.4343      0.00000
    425      60.7432      0.00000
    426      60.7818      0.00000
    427      60.8585      0.00000
    428      61.0526      0.00000
    429      61.2109      0.00000
    430      61.4898      0.00000
    431      61.5537      0.00000
    432      61.6284      0.00000
    433      61.8294      0.00000
    434      61.9339      0.00000
    435      62.0413      0.00000
    436      62.1081      0.00000
    437      62.3061      0.00000
    438      62.4047      0.00000
    439      62.5411      0.00000
    440      62.6015      0.00000
    441      62.6822      0.00000
    442      62.8957      0.00000
    443      63.0604      0.00000
    444      63.2243      0.00000
    445      63.3088      0.00000
    446      63.5438      0.00000
    447      63.6052      0.00000
    448      63.7832      0.00000
    449      63.8728      0.00000
    450      64.0558      0.00000
    451      64.1913      0.00000
    452      64.2883      0.00000
    453      64.3145      0.00000
    454      64.4670      0.00000
    455      64.6052      0.00000
    456      64.6601      0.00000
    457      64.7066      0.00000
    458      64.9585      0.00000
    459      65.0506      0.00000
    460      65.1073      0.00000
    461      65.3015      0.00000
    462      65.4168      0.00000
    463      65.5901      0.00000
    464      65.6942      0.00000
    465      65.7967      0.00000
    466      66.1113      0.00000
    467      66.2015      0.00000
    468      66.3808      0.00000
    469      66.5109      0.00000
    470      66.6784      0.00000
    471      66.7870      0.00000
    472      66.8473      0.00000
    473      66.9739      0.00000
    474      67.3294      0.00000
    475      67.4314      0.00000
    476      67.6160      0.00000
    477      67.7872      0.00000
    478      67.9080      0.00000
    479      68.3098      0.00000
    480      68.5176      0.00000
    481      68.7419      0.00000
    482      68.9450      0.00000
    483      69.2180      0.00000
    484      69.4887      0.00000
    485      69.5486      0.00000
    486      69.7139      0.00000
    487      69.8500      0.00000
    488      70.2657      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
 -7.145   0.008   0.012  -0.026  -0.002  -7.372   0.008   0.012
  0.008  -7.165  -0.017  -0.006   0.024   0.008  -7.392  -0.017
  0.012  -0.017  -7.187   0.010  -0.003   0.012  -0.017  -7.414
 -0.026  -0.006   0.010  -7.168   0.005  -0.025  -0.006   0.010
 -0.002   0.024  -0.003   0.005  -7.154  -0.002   0.024  -0.003
 -7.372   0.008   0.012  -0.025  -0.002  -7.589   0.008   0.012
  0.008  -7.392  -0.017  -0.006   0.024   0.008  -7.608  -0.016
  0.012  -0.017  -7.414   0.010  -0.003   0.012  -0.016  -7.630
 -0.025  -0.006   0.010  -7.395   0.005  -0.025  -0.006   0.010
 -0.002   0.024  -0.003   0.005  -7.381  -0.002   0.023  -0.003
  0.006   0.021   0.016  -0.006   0.001   0.006   0.021   0.017
  0.012   0.041   0.033  -0.010   0.001   0.012   0.042   0.034
 -0.050   0.126  -0.006  -0.011  -0.050  -0.050   0.127  -0.005
 -0.011   0.078   0.182  -0.079  -0.003  -0.011   0.079   0.183
  0.038  -0.011   0.018   0.121  -0.060   0.038  -0.011   0.017
 -0.066   0.166  -0.010  -0.014  -0.066  -0.066   0.167  -0.009
 -0.014   0.100   0.236  -0.101  -0.003  -0.014   0.102   0.238
  0.051  -0.014   0.024   0.160  -0.077   0.052  -0.014   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.182  -0.254   0.081   0.294  -0.092  -3.282   0.278  -0.124  -0.379   0.072  -0.153  -0.003   0.100  -0.064  -0.049   0.002
 -0.254   2.322  -0.408   0.643  -0.433   0.292  -3.395   0.462  -0.754   0.589  -0.057  -0.032  -0.203   0.042  -0.037  -0.018
  0.081  -0.408   2.393   0.192   0.031  -0.120   0.474  -3.438  -0.196  -0.053   0.132  -0.033   0.088  -0.007  -0.106  -0.011
  0.294   0.643   0.192   2.503  -0.464  -0.365  -0.750  -0.189  -3.553   0.619   0.176   0.008  -0.032  -0.010  -0.190   0.005
 -0.092  -0.433   0.031  -0.464   2.379   0.082   0.578  -0.063   0.637  -3.456  -0.010  -0.000   0.002  -0.003   0.010   0.020
 -3.282   0.292  -0.120  -0.365   0.082   5.383  -0.343   0.090   0.439  -0.074   0.269   0.007  -0.069   0.066   0.057  -0.018
  0.278  -3.395   0.474  -0.750   0.578  -0.343   5.518  -0.428   0.793  -0.745   0.133   0.069   0.210  -0.075   0.053   0.054
 -0.124   0.462  -3.438  -0.189  -0.063   0.090  -0.428   5.463   0.146   0.033  -0.274   0.068  -0.141   0.049   0.115   0.025
 -0.379  -0.754  -0.196  -3.553   0.637   0.439   0.793   0.146   5.554  -0.849  -0.377  -0.023   0.054   0.023   0.188  -0.016
  0.072   0.589  -0.053   0.619  -3.456  -0.074  -0.745   0.033  -0.849   5.393  -0.035   0.002  -0.021  -0.013  -0.045  -0.031
 -0.153  -0.057   0.132   0.176  -0.010   0.269   0.133  -0.274  -0.377  -0.035   1.922  -0.083  -0.002  -0.024   0.037   0.012
 -0.003  -0.032  -0.033   0.008  -0.000   0.007   0.069   0.068  -0.023   0.002  -0.083   0.008  -0.000  -0.002   0.001   0.001
  0.100  -0.203   0.088  -0.032   0.002  -0.069   0.210  -0.141   0.054  -0.021  -0.002  -0.000   0.281  -0.036  -0.005  -0.031
 -0.064   0.042  -0.007  -0.010  -0.003   0.066  -0.075   0.049   0.023  -0.013  -0.024  -0.002  -0.036   0.234   0.013   0.004
 -0.049  -0.037  -0.106  -0.190   0.010   0.057   0.053   0.115   0.188  -0.045   0.037   0.001  -0.005   0.013   0.274   0.003
  0.002  -0.018  -0.011   0.005   0.020  -0.018   0.054   0.025  -0.016  -0.031   0.012   0.001  -0.031   0.004   0.003   0.005
  0.010  -0.035  -0.056   0.030   0.000  -0.018   0.077   0.113  -0.064  -0.001   0.021   0.003   0.002  -0.023  -0.002   0.002
 -0.003   0.006   0.010  -0.014   0.022   0.010  -0.016  -0.011   0.047  -0.036  -0.019  -0.000   0.003  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.393E+02 -.594E+02 0.651E+02   0.429E+02 0.564E+02 -.731E+02   -.230E+01 0.123E+01 0.433E+01   0.815E-02 -.369E-02 -.119E-01
   0.376E+02 -.640E+02 0.423E+02   -.364E+02 0.640E+02 -.433E+02   0.571E+00 0.254E+00 0.957E+00   -.125E-01 -.796E-02 -.180E-01
   0.348E+02 0.371E+02 -.452E+02   -.347E+02 -.376E+02 0.450E+02   -.260E+00 -.105E+01 -.154E+01   -.681E-02 0.461E-02 -.165E-02
   0.338E+01 0.822E+02 0.183E+02   -.320E+01 -.835E+02 -.170E+02   0.149E+01 -.668E-02 -.826E+00   -.115E-01 0.811E-02 0.184E-01
   0.602E+02 -.106E+03 -.779E+02   -.575E+02 0.106E+03 0.819E+02   -.171E+01 -.964E+00 -.695E+00   -.238E-01 -.122E-01 0.431E-01
   -.268E+02 0.218E+02 -.577E+02   0.271E+02 -.229E+02 0.577E+02   0.112E+01 0.133E+01 -.326E+00   0.100E-01 0.333E-02 -.647E-02
   0.268E+02 0.251E+01 0.919E+02   -.281E+02 -.107E+01 -.958E+02   0.481E+00 -.980E+00 0.218E+01   0.148E-01 0.167E-02 0.935E-02
   -.784E+02 0.150E+03 -.984E+02   0.771E+02 -.151E+03 0.103E+03   0.573E-01 -.219E+00 -.634E+00   0.166E-01 0.873E-02 0.346E-01
   0.166E+02 -.395E+02 -.232E+02   -.157E+02 0.389E+02 0.236E+02   0.584E-01 0.251E+00 -.473E-02   0.372E-03 -.424E-02 -.529E-02
   -.289E+02 0.548E+02 0.571E+02   0.291E+02 -.542E+02 -.573E+02   -.758E+00 0.150E+00 -.177E+01   0.730E-02 0.432E-02 -.122E-01
   0.997E+01 -.969E+01 0.419E+02   -.102E+02 0.938E+01 -.424E+02   -.143E+01 -.291E+00 -.119E+01   -.471E-02 -.299E-02 0.458E-02
   0.204E+02 0.518E+02 0.131E+02   -.202E+02 -.525E+02 -.141E+02   0.680E+00 0.128E+01 0.210E+00   -.955E-02 0.602E-02 -.187E-01
   -.593E+02 -.831E+02 -.570E+02   0.594E+02 0.838E+02 0.580E+02   0.388E+00 0.408E+00 0.261E+00   0.929E-02 -.562E-02 0.130E-01
   0.120E+02 -.370E+02 0.215E+02   -.138E+02 0.398E+02 -.160E+02   0.144E+00 0.149E+00 -.339E+01   0.386E-02 -.230E-02 0.511E-02
   0.162E+02 0.381E+02 -.504E+02   -.165E+02 -.383E+02 0.508E+02   0.889E+00 -.885E+00 -.140E-01   -.537E-02 0.414E-02 0.895E-02
   -.354E+01 -.416E+02 0.615E+02   0.770E+00 0.421E+02 -.605E+02   -.127E+01 0.750E+00 -.499E+00   -.919E-04 -.217E-02 -.145E-01
 -----------------------------------------------------------------------------------------------
   0.187E+01 -.141E+01 0.290E+01   -.133E-14 -.853E-13 0.284E-13   -.187E+01 0.141E+01 -.295E+01   -.382E-02 -.248E-03 0.484E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.68222      4.16061      6.44552         1.373961     -1.753005     -3.668298
      3.46067      3.05020      0.12477         1.775939      0.273908     -0.025568
      2.33461      1.36582      4.91735        -0.115115     -1.499619     -1.721786
      2.97641      0.82942      2.31284         1.651167     -1.287131      0.478505
      3.25097      3.18085      3.21471         1.004043     -0.411327      3.302189
      5.46902      1.65747      5.10696         1.490220      0.322865     -0.321919
      5.36542      1.82629      1.78128        -0.846360      0.464639     -1.661512
      0.52187      0.35578      2.96142        -1.238451     -0.720585      3.686305
      1.74121      4.43350      5.17246         0.885084     -0.362447      0.350457
      0.53866      6.38138      0.21891        -0.569959      0.757571     -1.996410
      1.96292      4.86308      1.97978        -1.681656     -0.603689     -1.696302
      3.51310      6.33877      0.04789         0.848405      0.587534     -0.862046
      6.40096      3.52622      3.43287         0.556349      1.115677      1.216465
      5.07126      4.93075      1.89998        -1.636521      2.941385      2.048832
      4.30842      5.73967      4.17163         0.550443     -1.079141      0.451132
      1.41085      2.34149      0.93446        -4.047771      1.252719      0.417591
 -----------------------------------------------------------------------------------
    total drift:                               -0.000224     -0.000645     -0.002365


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.08412906 eV

  energy  without entropy=     -175.09122142  energy(sigma->0) =     -175.08649318
 
 d Force =-0.7172127E-02[-0.226E-01, 0.825E-02]  d Energy =-0.7060594E-02-0.112E-03
 d Force = 0.2964554E+01[ 0.283E+01, 0.310E+01]  d Ewald  = 0.2964503E+01 0.513E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0013

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.084129  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.369653 eV

  maximum distance moved by ions :      0.31E-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= 1.995 BETA=-1.003
     LOOP+:  cpu time    3.39: real time    3.41


----------------------------------------- Iteration   40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: 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    1.33

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.5241089E-03  (-0.1444185E-03)
 number of electron     112.0000068 magnetization 
 augmentation part       25.3079431 magnetization 

 Broyden mixing:
  rms(total) = 0.54357E-02    rms(broyden)= 0.54273E-02
  rms(prec ) = 0.76263E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6492.90964991
  -Hartree energ DENC   =      -984.00915235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11188865
  PAW double counting   =     15434.93709460   -14582.49436539
  entropy T*S    EENTRO =         0.00708227
  eigenvalues    EBANDS =      -259.83388122
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.08363020 eV

  energy without entropy =     -175.09071246  energy(sigma->0) =     -175.08599095


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




----------------------------------------- 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    0.38: 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) :-0.4429717E-03  (-0.4741811E-03)
 number of electron     112.0000068 magnetization 
 augmentation part       25.3071411 magnetization 

 Broyden mixing:
  rms(total) = 0.47051E-02    rms(broyden)= 0.47009E-02
  rms(prec ) = 0.93420E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6136
  0.6136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6492.90964991
  -Hartree energ DENC   =      -983.99578632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11258881
  PAW double counting   =     15433.68712786   -14581.24549419
  entropy T*S    EENTRO =         0.00708164
  eigenvalues    EBANDS =      -259.84589391
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.08407317 eV

  energy without entropy =     -175.09115481  energy(sigma->0) =     -175.08643371


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




----------------------------------------- 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
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.66

 eigenvalue-minimisations  :   901
 total energy-change (2. order) : 0.2708543E-04  (-0.1367811E-04)
 number of electron     112.0000068 magnetization 
 augmentation part       25.3071411 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6492.90964991
  -Hartree energ DENC   =      -984.01287911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11182114
  PAW double counting   =     15433.52282698   -14581.08069035
  entropy T*S    EENTRO =         0.00708194
  eigenvalues    EBANDS =      -259.83004495
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.08404608 eV

  energy without entropy =     -175.09112802  energy(sigma->0) =     -175.08640673


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




 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 -36.2176       2 -36.7934       3 -36.4854       4 -36.3277       5 -33.7525
       6 -34.3201       7 -33.7599       8 -33.5992       9 -34.8401      10 -34.7009
      11 -34.5217      12 -34.5260      13 -38.7412      14 -38.7329      15 -38.7256
      16 -38.8756
 
 
 
 E-fermi :   6.5049     XC(G=0): -12.6346     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8300      2.00000
      2     -24.7015      2.00000
      3     -24.6439      2.00000
      4     -24.4793      2.00000
      5     -24.3132      2.00000
      6     -24.2345      2.00000
      7     -24.2104      2.00000
      8     -24.1527      2.00000
      9     -24.0522      2.00000
     10     -23.9711      2.00000
     11     -23.9273      2.00000
     12     -23.3745      2.00000
     13      -1.3904      2.00000
     14       1.1308      2.00000
     15       1.3109      2.00000
     16       1.5337      2.00000
     17       1.5908      2.00000
     18       1.7130      2.00000
     19       1.8878      2.00000
     20       2.0302      2.00000
     21       2.1385      2.00000
     22       2.1960      2.00000
     23       2.2436      2.00000
     24       2.5261      2.00000
     25       2.7217      2.00000
     26       2.8194      2.00000
     27       2.8844      2.00000
     28       2.9183      2.00000
     29       3.1948      2.00000
     30       3.2669      2.00000
     31       3.3264      2.00000
     32       3.5403      2.00000
     33       3.6015      2.00000
     34       3.6924      2.00000
     35       3.7942      2.00000
     36       3.8411      2.00000
     37       3.8832      2.00000
     38       4.1626      2.00000
     39       4.2885      2.00000
     40       4.3358      2.00000
     41       4.4762      2.00000
     42       4.5386      2.00000
     43       4.6957      2.00000
     44       4.8259      2.00000
     45       4.8721      2.00000
     46       4.9464      2.00000
     47       5.1954      2.00000
     48       5.2073      2.00000
     49       5.4571      2.00000
     50       5.6291      2.00000
     51       5.6722      2.00000
     52       5.7230      2.00000
     53       5.9387      2.00000
     54       6.0728      2.00001
     55       6.1387      2.00015
     56       6.4033      1.99992
     57       6.8839     -0.00008
     58       7.0129     -0.00000
     59       7.2345     -0.00000
     60       7.3592     -0.00000
     61       7.4329     -0.00000
     62       7.6135     -0.00000
     63       7.7028     -0.00000
     64       7.8455     -0.00000
     65       7.9511     -0.00000
     66       8.0543     -0.00000
     67       8.1026     -0.00000
     68       8.2004     -0.00000
     69       8.3636     -0.00000
     70       8.4794     -0.00000
     71       8.6616     -0.00000
     72       8.7035     -0.00000
     73       8.7700     -0.00000
     74       8.9026     -0.00000
     75       8.9545     -0.00000
     76       9.1620     -0.00000
     77       9.4379     -0.00000
     78       9.4907     -0.00000
     79       9.5344     -0.00000
     80       9.6007     -0.00000
     81       9.7526     -0.00000
     82       9.8543      0.00000
     83      10.0864      0.00000
     84      10.2330      0.00000
     85      10.3123      0.00000
     86      10.3576      0.00000
     87      10.4619      0.00000
     88      10.4951      0.00000
     89      10.6095      0.00000
     90      10.6640      0.00000
     91      10.8579      0.00000
     92      10.9593      0.00000
     93      11.0282      0.00000
     94      11.1663      0.00000
     95      11.3455      0.00000
     96      11.5263      0.00000
     97      11.6540      0.00000
     98      11.7619      0.00000
     99      11.9975      0.00000
    100      12.0296      0.00000
    101      12.3004      0.00000
    102      12.4592      0.00000
    103      12.5852      0.00000
    104      12.8682      0.00000
    105      13.1964      0.00000
    106      14.7844      0.00000
    107      15.2878      0.00000
    108      15.8255      0.00000
    109      16.1591      0.00000
    110      16.4142      0.00000
    111      16.5400      0.00000
    112      16.8310      0.00000
    113      17.1613      0.00000
    114      17.4568      0.00000
    115      17.6700      0.00000
    116      18.1879      0.00000
    117      18.2444      0.00000
    118      18.4357      0.00000
    119      18.8195      0.00000
    120      18.9377      0.00000
    121      19.1787      0.00000
    122      19.2982      0.00000
    123      19.4422      0.00000
    124      20.1252      0.00000
    125      20.1626      0.00000
    126      20.3180      0.00000
    127      20.3644      0.00000
    128      20.5211      0.00000
    129      20.5449      0.00000
    130      20.6069      0.00000
    131      20.8440      0.00000
    132      21.0394      0.00000
    133      21.1678      0.00000
    134      21.5067      0.00000
    135      21.6374      0.00000
    136      21.8871      0.00000
    137      21.9448      0.00000
    138      22.1700      0.00000
    139      22.4376      0.00000
    140      22.6143      0.00000
    141      22.8160      0.00000
    142      22.9817      0.00000
    143      23.1039      0.00000
    144      23.2743      0.00000
    145      23.4786      0.00000
    146      23.5708      0.00000
    147      23.6727      0.00000
    148      23.9367      0.00000
    149      24.1788      0.00000
    150      24.5555      0.00000
    151      24.6214      0.00000
    152      24.7581      0.00000
    153      24.8769      0.00000
    154      25.3229      0.00000
    155      25.3460      0.00000
    156      25.6310      0.00000
    157      25.8198      0.00000
    158      25.8784      0.00000
    159      26.1249      0.00000
    160      26.4297      0.00000
    161      26.6472      0.00000
    162      26.7428      0.00000
    163      27.0820      0.00000
    164      27.1801      0.00000
    165      27.4046      0.00000
    166      27.6402      0.00000
    167      27.9531      0.00000
    168      28.1781      0.00000
    169      28.2661      0.00000
    170      28.4617      0.00000
    171      28.5455      0.00000
    172      28.8167      0.00000
    173      29.0334      0.00000
    174      29.1150      0.00000
    175      29.2499      0.00000
    176      29.3937      0.00000
    177      29.6178      0.00000
    178      29.7702      0.00000
    179      29.8934      0.00000
    180      30.2734      0.00000
    181      30.4657      0.00000
    182      30.5854      0.00000
    183      30.6672      0.00000
    184      31.0181      0.00000
    185      31.2745      0.00000
    186      31.2936      0.00000
    187      31.5756      0.00000
    188      31.8390      0.00000
    189      32.1695      0.00000
    190      32.1990      0.00000
    191      32.4921      0.00000
    192      32.5243      0.00000
    193      32.5931      0.00000
    194      32.6958      0.00000
    195      32.9743      0.00000
    196      33.0552      0.00000
    197      33.3768      0.00000
    198      33.4210      0.00000
    199      33.6531      0.00000
    200      33.7935      0.00000
    201      33.9417      0.00000
    202      34.0452      0.00000
    203      34.0739      0.00000
    204      34.1643      0.00000
    205      34.3672      0.00000
    206      34.4598      0.00000
    207      34.5886      0.00000
    208      34.6052      0.00000
    209      34.8062      0.00000
    210      34.8598      0.00000
    211      35.0018      0.00000
    212      35.0230      0.00000
    213      35.2517      0.00000
    214      35.3281      0.00000
    215      35.7708      0.00000
    216      35.7814      0.00000
    217      36.0193      0.00000
    218      36.1460      0.00000
    219      36.3018      0.00000
    220      36.4560      0.00000
    221      36.6157      0.00000
    222      36.7978      0.00000
    223      36.9292      0.00000
    224      37.2019      0.00000
    225      37.2495      0.00000
    226      37.4329      0.00000
    227      37.6139      0.00000
    228      37.6506      0.00000
    229      37.8075      0.00000
    230      38.0037      0.00000
    231      38.1117      0.00000
    232      38.2676      0.00000
    233      38.4056      0.00000
    234      38.6691      0.00000
    235      38.7031      0.00000
    236      38.8214      0.00000
    237      38.8496      0.00000
    238      38.9867      0.00000
    239      39.0919      0.00000
    240      39.2042      0.00000
    241      39.3207      0.00000
    242      39.5132      0.00000
    243      39.6690      0.00000
    244      39.8507      0.00000
    245      39.9661      0.00000
    246      40.0882      0.00000
    247      40.1978      0.00000
    248      40.2996      0.00000
    249      40.5580      0.00000
    250      40.6794      0.00000
    251      40.8065      0.00000
    252      40.9602      0.00000
    253      41.0976      0.00000
    254      41.2936      0.00000
    255      41.3841      0.00000
    256      41.4453      0.00000
    257      41.4953      0.00000
    258      41.5255      0.00000
    259      41.5692      0.00000
    260      41.5837      0.00000
    261      41.6626      0.00000
    262      41.6947      0.00000
    263      41.7257      0.00000
    264      41.7540      0.00000
    265      41.7841      0.00000
    266      41.8161      0.00000
    267      41.8313      0.00000
    268      41.8555      0.00000
    269      41.8975      0.00000
    270      41.9131      0.00000
    271      41.9444      0.00000
    272      41.9702      0.00000
    273      42.0599      0.00000
    274      42.0766      0.00000
    275      42.1054      0.00000
    276      42.1550      0.00000
    277      42.1776      0.00000
    278      42.2108      0.00000
    279      42.2215      0.00000
    280      42.2448      0.00000
    281      42.2712      0.00000
    282      42.3120      0.00000
    283      42.3269      0.00000
    284      42.3875      0.00000
    285      42.4033      0.00000
    286      42.4763      0.00000
    287      42.4969      0.00000
    288      42.5405      0.00000
    289      42.6186      0.00000
    290      42.6819      0.00000
    291      42.7447      0.00000
    292      42.8739      0.00000
    293      43.0363      0.00000
    294      43.2020      0.00000
    295      43.3639      0.00000
    296      43.5451      0.00000
    297      43.8371      0.00000
    298      43.9019      0.00000
    299      44.1201      0.00000
    300      44.2692      0.00000
    301      44.4848      0.00000
    302      44.5357      0.00000
    303      44.6666      0.00000
    304      44.8519      0.00000
    305      45.0173      0.00000
    306      45.0661      0.00000
    307      45.2017      0.00000
    308      45.5035      0.00000
    309      45.5836      0.00000
    310      45.9288      0.00000
    311      45.9960      0.00000
    312      46.1318      0.00000
    313      46.3314      0.00000
    314      46.4452      0.00000
    315      46.5164      0.00000
    316      46.6381      0.00000
    317      46.8769      0.00000
    318      47.0348      0.00000
    319      47.1286      0.00000
    320      47.1759      0.00000
    321      47.2097      0.00000
    322      47.3467      0.00000
    323      47.4262      0.00000
    324      47.4689      0.00000
    325      47.5347      0.00000
    326      47.6178      0.00000
    327      47.6276      0.00000
    328      47.6794      0.00000
    329      47.7536      0.00000
    330      47.8164      0.00000
    331      47.8554      0.00000
    332      47.8919      0.00000
    333      47.9633      0.00000
    334      48.0719      0.00000
    335      48.0920      0.00000
    336      48.3535      0.00000
    337      48.3963      0.00000
    338      48.4763      0.00000
    339      48.6370      0.00000
    340      48.6815      0.00000
    341      48.7884      0.00000
    342      48.9406      0.00000
    343      49.0530      0.00000
    344      49.3913      0.00000
    345      49.4471      0.00000
    346      49.6168      0.00000
    347      49.7541      0.00000
    348      49.8162      0.00000
    349      50.2352      0.00000
    350      50.4491      0.00000
    351      50.5387      0.00000
    352      50.6920      0.00000
    353      50.7697      0.00000
    354      50.9006      0.00000
    355      51.1230      0.00000
    356      51.2300      0.00000
    357      51.2921      0.00000
    358      51.4821      0.00000
    359      51.8739      0.00000
    360      51.9467      0.00000
    361      52.1970      0.00000
    362      52.3356      0.00000
    363      52.4852      0.00000
    364      52.5871      0.00000
    365      52.7199      0.00000
    366      52.8092      0.00000
    367      52.8578      0.00000
    368      53.0509      0.00000
    369      53.1934      0.00000
    370      53.5262      0.00000
    371      53.6214      0.00000
    372      53.7293      0.00000
    373      53.8275      0.00000
    374      53.9098      0.00000
    375      53.9619      0.00000
    376      54.1336      0.00000
    377      54.2772      0.00000
    378      54.3576      0.00000
    379      54.5408      0.00000
    380      54.6291      0.00000
    381      54.7670      0.00000
    382      54.8297      0.00000
    383      54.9932      0.00000
    384      55.1863      0.00000
    385      55.2196      0.00000
    386      55.4681      0.00000
    387      55.5451      0.00000
    388      55.6159      0.00000
    389      55.7920      0.00000
    390      55.9561      0.00000
    391      56.0942      0.00000
    392      56.2646      0.00000
    393      56.3578      0.00000
    394      56.4891      0.00000
    395      56.6834      0.00000
    396      56.9224      0.00000
    397      57.0136      0.00000
    398      57.2022      0.00000
    399      57.2868      0.00000
    400      57.3798      0.00000
    401      57.5335      0.00000
    402      57.6569      0.00000
    403      57.9419      0.00000
    404      58.0677      0.00000
    405      58.1023      0.00000
    406      58.3188      0.00000
    407      58.3718      0.00000
    408      58.4537      0.00000
    409      58.6368      0.00000
    410      58.7639      0.00000
    411      58.9076      0.00000
    412      59.0732      0.00000
    413      59.1295      0.00000
    414      59.1790      0.00000
    415      59.2436      0.00000
    416      59.4403      0.00000
    417      59.5559      0.00000
    418      59.6488      0.00000
    419      59.7234      0.00000
    420      59.8145      0.00000
    421      60.0887      0.00000
    422      60.2564      0.00000
    423      60.2675      0.00000
    424      60.4285      0.00000
    425      60.7583      0.00000
    426      60.7940      0.00000
    427      60.8923      0.00000
    428      61.0392      0.00000
    429      61.2059      0.00000
    430      61.4931      0.00000
    431      61.5698      0.00000
    432      61.6367      0.00000
    433      61.8487      0.00000
    434      61.9693      0.00000
    435      62.0617      0.00000
    436      62.1158      0.00000
    437      62.3179      0.00000
    438      62.3872      0.00000
    439      62.5330      0.00000
    440      62.5877      0.00000
    441      62.6645      0.00000
    442      62.9141      0.00000
    443      63.0713      0.00000
    444      63.2256      0.00000
    445      63.2823      0.00000
    446      63.5348      0.00000
    447      63.5962      0.00000
    448      63.7939      0.00000
    449      63.8764      0.00000
    450      64.0533      0.00000
    451      64.2063      0.00000
    452      64.2931      0.00000
    453      64.3124      0.00000
    454      64.4714      0.00000
    455      64.5902      0.00000
    456      64.6449      0.00000
    457      64.7168      0.00000
    458      64.9733      0.00000
    459      65.0460      0.00000
    460      65.1108      0.00000
    461      65.2962      0.00000
    462      65.4193      0.00000
    463      65.5703      0.00000
    464      65.6771      0.00000
    465      65.7981      0.00000
    466      66.0987      0.00000
    467      66.2064      0.00000
    468      66.3712      0.00000
    469      66.4957      0.00000
    470      66.6765      0.00000
    471      66.7800      0.00000
    472      66.8533      0.00000
    473      66.9616      0.00000
    474      67.3308      0.00000
    475      67.4422      0.00000
    476      67.6122      0.00000
    477      67.7971      0.00000
    478      67.8968      0.00000
    479      68.3030      0.00000
    480      68.5184      0.00000
    481      68.7202      0.00000
    482      68.9469      0.00000
    483      69.1527      0.00000
    484      69.4588      0.00000
    485      69.5362      0.00000
    486      69.6830      0.00000
    487      69.7480      0.00000
    488      70.3133      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
 -7.143   0.007   0.012  -0.025  -0.002  -7.370   0.007   0.012
  0.007  -7.162  -0.016  -0.006   0.023   0.007  -7.389  -0.016
  0.012  -0.016  -7.184   0.009  -0.003   0.012  -0.016  -7.410
 -0.025  -0.006   0.009  -7.165   0.004  -0.025  -0.006   0.009
 -0.002   0.023  -0.003   0.004  -7.153  -0.002   0.023  -0.003
 -7.370   0.007   0.012  -0.025  -0.002  -7.587   0.007   0.012
  0.007  -7.389  -0.016  -0.006   0.023   0.007  -7.606  -0.016
  0.012  -0.016  -7.410   0.009  -0.003   0.012  -0.016  -7.627
 -0.025  -0.006   0.009  -7.392   0.004  -0.024  -0.006   0.009
 -0.002   0.023  -0.003   0.004  -7.380  -0.002   0.022  -0.003
  0.006   0.020   0.015  -0.005   0.000   0.007   0.021   0.016
  0.012   0.039   0.031  -0.009   0.001   0.013   0.040   0.032
 -0.049   0.124  -0.006  -0.011  -0.049  -0.049   0.124  -0.005
 -0.011   0.077   0.178  -0.077  -0.003  -0.011   0.078   0.179
  0.037  -0.011   0.018   0.118  -0.059   0.037  -0.011   0.017
 -0.065   0.163  -0.009  -0.013  -0.064  -0.065   0.164  -0.009
 -0.013   0.099   0.230  -0.099  -0.003  -0.014   0.100   0.232
  0.050  -0.013   0.024   0.156  -0.076   0.050  -0.014   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.195  -0.244   0.077   0.306  -0.094  -3.299   0.264  -0.118  -0.391   0.075  -0.149  -0.004   0.101  -0.064  -0.052   0.002
 -0.244   2.324  -0.393   0.642  -0.434   0.278  -3.398   0.441  -0.750   0.589  -0.068  -0.030  -0.201   0.040  -0.037  -0.017
  0.077  -0.393   2.410   0.179   0.031  -0.115   0.453  -3.458  -0.180  -0.052   0.126  -0.032   0.090  -0.006  -0.105  -0.011
  0.306   0.642   0.179   2.513  -0.458  -0.377  -0.746  -0.172  -3.565   0.608   0.175   0.008  -0.031  -0.007  -0.188   0.005
 -0.094  -0.434   0.031  -0.458   2.392   0.085   0.578  -0.062   0.627  -3.473  -0.012  -0.000  -0.001  -0.003   0.010   0.020
 -3.299   0.278  -0.115  -0.377   0.085   5.407  -0.327   0.081   0.451  -0.079   0.265   0.008  -0.069   0.065   0.060  -0.017
  0.264  -3.398   0.453  -0.746   0.578  -0.327   5.522  -0.401   0.786  -0.749   0.148   0.067   0.207  -0.071   0.053   0.053
 -0.118   0.441  -3.458  -0.172  -0.062   0.081  -0.401   5.485   0.126   0.032  -0.267   0.066  -0.140   0.052   0.114   0.025
 -0.391  -0.750  -0.180  -3.565   0.627   0.451   0.786   0.126   5.569  -0.834  -0.378  -0.022   0.053   0.019   0.186  -0.016
  0.075   0.589  -0.052   0.608  -3.473  -0.079  -0.749   0.032  -0.834   5.412  -0.030   0.001  -0.019  -0.012  -0.045  -0.030
 -0.149  -0.068   0.126   0.175  -0.012   0.265   0.148  -0.267  -0.378  -0.030   1.930  -0.083  -0.000  -0.025   0.037   0.011
 -0.004  -0.030  -0.032   0.008  -0.000   0.008   0.067   0.066  -0.022   0.001  -0.083   0.007   0.000  -0.002   0.001   0.001
  0.101  -0.201   0.090  -0.031  -0.001  -0.069   0.207  -0.140   0.053  -0.019  -0.000   0.000   0.280  -0.035  -0.005  -0.031
 -0.064   0.040  -0.006  -0.007  -0.003   0.065  -0.071   0.052   0.019  -0.012  -0.025  -0.002  -0.035   0.235   0.013   0.004
 -0.052  -0.037  -0.105  -0.188   0.010   0.060   0.053   0.114   0.186  -0.045   0.037   0.001  -0.005   0.013   0.275   0.003
  0.002  -0.017  -0.011   0.005   0.020  -0.017   0.053   0.025  -0.016  -0.030   0.011   0.001  -0.031   0.004   0.003   0.005
  0.010  -0.035  -0.055   0.029   0.001  -0.017   0.076   0.110  -0.063  -0.002   0.021   0.003   0.002  -0.023  -0.002   0.002
 -0.003   0.006   0.010  -0.013   0.022   0.009  -0.016  -0.011   0.045  -0.035  -0.019  -0.000   0.003  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.394E+02 -.589E+02 0.637E+02   0.430E+02 0.560E+02 -.715E+02   -.231E+01 0.121E+01 0.428E+01   -.467E-02 0.329E-04 0.390E-02
   0.385E+02 -.631E+02 0.397E+02   -.375E+02 0.630E+02 -.405E+02   0.622E+00 0.226E+00 0.107E+01   0.713E-02 0.541E-02 0.827E-02
   0.347E+02 0.357E+02 -.439E+02   -.345E+02 -.360E+02 0.436E+02   -.212E+00 -.107E+01 -.159E+01   0.528E-02 -.254E-04 -.425E-02
   0.116E+01 0.801E+02 0.189E+02   -.837E+00 -.812E+02 -.177E+02   0.150E+01 -.193E-01 -.783E+00   0.626E-02 -.640E-03 -.303E-02
   0.615E+02 -.104E+03 -.761E+02   -.589E+02 0.104E+03 0.801E+02   -.174E+01 -.809E+00 -.714E+00   0.658E-02 0.849E-02 -.139E-01
   -.283E+02 0.232E+02 -.568E+02   0.288E+02 -.243E+02 0.567E+02   0.107E+01 0.131E+01 -.285E+00   -.523E-02 0.132E-03 -.352E-02
   0.280E+02 0.317E+01 0.921E+02   -.293E+02 -.183E+01 -.960E+02   0.468E+00 -.910E+00 0.208E+01   -.609E-02 -.314E-02 0.124E-02
   -.760E+02 0.148E+03 -.996E+02   0.744E+02 -.148E+03 0.104E+03   0.220E+00 -.343E+00 -.651E+00   -.134E-01 -.412E-02 -.112E-01
   0.174E+02 -.388E+02 -.230E+02   -.166E+02 0.382E+02 0.233E+02   0.249E-01 0.252E+00 -.716E-01   0.197E-02 0.139E-02 -.106E-02
   -.279E+02 0.536E+02 0.577E+02   0.281E+02 -.529E+02 -.580E+02   -.810E+00 0.241E+00 -.178E+01   -.513E-02 -.306E-02 0.638E-02
   0.866E+01 -.778E+01 0.422E+02   -.885E+01 0.738E+01 -.428E+02   -.127E+01 -.341E+00 -.121E+01   0.255E-02 -.574E-03 0.143E-02
   0.199E+02 0.502E+02 0.104E+02   -.198E+02 -.509E+02 -.112E+02   0.644E+00 0.140E+01 0.388E+00   0.633E-02 -.480E-02 0.570E-02
   -.598E+02 -.821E+02 -.571E+02   0.600E+02 0.828E+02 0.580E+02   0.372E+00 0.410E+00 0.313E+00   -.612E-02 0.196E-02 -.489E-02
   0.129E+02 -.362E+02 0.220E+02   -.147E+02 0.390E+02 -.167E+02   0.618E-01 0.698E-01 -.329E+01   -.285E-02 -.246E-03 0.443E-03
   0.151E+02 0.376E+02 -.488E+02   -.154E+02 -.378E+02 0.490E+02   0.930E+00 -.862E+00 -.560E-01   0.320E-02 -.498E-02 -.449E-02
   -.463E+01 -.423E+02 0.614E+02   0.200E+01 0.428E+02 -.606E+02   -.129E+01 0.790E+00 -.501E+00   -.253E-02 0.331E-02 0.841E-02
 -----------------------------------------------------------------------------------------------
   0.174E+01 -.155E+01 0.282E+01   -.391E-13 -.121E-12 0.355E-13   -.173E+01 0.155E+01 -.281E+01   -.677E-02 -.850E-03 -.106E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.68573      4.15968      6.43862         1.290557     -1.713419     -3.506214
      3.46634      3.05115      0.11529         1.610557      0.148906      0.221281
      2.32837      1.36204      4.92487        -0.068509     -1.350065     -1.895779
      2.96862      0.82695      2.31395         1.826403     -1.182042      0.430088
      3.25792      3.19083      3.21783         0.885913     -0.570068      3.283424
      5.46692      1.66039      5.11266         1.538054      0.238740     -0.386132
      5.35982      1.82651      1.79228        -0.810360      0.432056     -1.853607
      0.52847      0.35408      2.95677        -1.396112     -0.700654      3.842645
      1.74428      4.43146      5.17543         0.837231     -0.361515      0.252562
      0.54355      6.37707      0.22181        -0.635107      0.914039     -2.039376
      1.95597      4.86450      1.98215        -1.455273     -0.739161     -1.749262
      3.51235      6.32585      0.03259         0.774774      0.712809     -0.430509
      6.39959      3.53053      3.43117         0.554017      1.108501      1.275187
      5.07680      4.93840      1.89600        -1.679509      2.835546      2.017873
      4.30635      5.74503      4.17485         0.655655     -1.112072      0.198535
      1.40809      2.33928      0.94030        -3.922798      1.336361      0.334655
 -----------------------------------------------------------------------------------
    total drift:                                0.005493     -0.002037     -0.004629


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.08404608 eV

  energy  without entropy=     -175.09112802  energy(sigma->0) =     -175.08640673
 
 d Force =-0.1953746E-03[-0.156E-01, 0.152E-01]  d Energy =-0.8297443E-04-0.112E-03
 d Force = 0.3211060E+01[ 0.307E+01, 0.335E+01]  d Ewald  = 0.3211045E+01 0.143E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.084046  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.369570 eV

  maximum distance moved by ions :      0.31E-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= 1.993 BETA=-1.001
     LOOP+:  cpu time    3.41: real time    3.42


----------------------------------------- Iteration   41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: real time    1.30
       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    1.34: real time    1.34

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.6049939E-02  (-0.1994390E-03)
 number of electron     112.0000043 magnetization 
 augmentation part       25.3059394 magnetization 

 Broyden mixing:
  rms(total) = 0.50633E-02    rms(broyden)= 0.50587E-02
  rms(prec ) = 0.63231E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6496.33672461
  -Hartree energ DENC   =      -980.72593436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12253594
  PAW double counting   =     15428.14776400   -14575.68486691
  entropy T*S    EENTRO =         0.00708467
  eigenvalues    EBANDS =      -259.70604042
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.09012311 eV

  energy without entropy =     -175.09720778  energy(sigma->0) =     -175.09248466


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




----------------------------------------- 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    0.38: 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) :-0.5460609E-03  (-0.5873209E-03)
 number of electron     112.0000043 magnetization 
 augmentation part       25.3060466 magnetization 

 Broyden mixing:
  rms(total) = 0.36844E-02    rms(broyden)= 0.36815E-02
  rms(prec ) = 0.66850E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8431
  0.8431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6496.33672461
  -Hartree energ DENC   =      -980.74828941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12173543
  PAW double counting   =     15429.75512813   -14577.29147175
  entropy T*S    EENTRO =         0.00708547
  eigenvalues    EBANDS =      -259.68579204
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.09066917 eV

  energy without entropy =     -175.09775464  energy(sigma->0) =     -175.09303099


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




----------------------------------------- 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
    --------------------------------------------
      LOOP:  cpu time    0.65: real time    0.66

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1864092E-04  (-0.1374250E-04)
 number of electron     112.0000043 magnetization 
 augmentation part       25.3060466 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6496.33672461
  -Hartree energ DENC   =      -980.73468000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12245532
  PAW double counting   =     15430.03631789   -14577.57293112
  entropy T*S    EENTRO =         0.00708520
  eigenvalues    EBANDS =      -259.69839304
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.09065053 eV

  energy without entropy =     -175.09773573  energy(sigma->0) =     -175.09301226


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




 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 -36.2114       2 -36.7922       3 -36.4794       4 -36.3265       5 -33.7601
       6 -34.3240       7 -33.7720       8 -33.5904       9 -34.8268      10 -34.6924
      11 -34.5158      12 -34.5155      13 -38.7398      14 -38.7329      15 -38.7171
      16 -38.8771
 
 
 
 E-fermi :   6.5164     XC(G=0): -12.6346     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8278      2.00000
      2     -24.7040      2.00000
      3     -24.6458      2.00000
      4     -24.4831      2.00000
      5     -24.3201      2.00000
      6     -24.2415      2.00000
      7     -24.2097      2.00000
      8     -24.1566      2.00000
      9     -24.0547      2.00000
     10     -23.9720      2.00000
     11     -23.9255      2.00000
     12     -23.3826      2.00000
     13      -1.3907      2.00000
     14       1.1362      2.00000
     15       1.3157      2.00000
     16       1.5401      2.00000
     17       1.5908      2.00000
     18       1.7192      2.00000
     19       1.8981      2.00000
     20       2.0391      2.00000
     21       2.1471      2.00000
     22       2.2050      2.00000
     23       2.2437      2.00000
     24       2.5328      2.00000
     25       2.7323      2.00000
     26       2.8180      2.00000
     27       2.8840      2.00000
     28       2.9280      2.00000
     29       3.1932      2.00000
     30       3.2661      2.00000
     31       3.3363      2.00000
     32       3.5394      2.00000
     33       3.5956      2.00000
     34       3.6944      2.00000
     35       3.7942      2.00000
     36       3.8409      2.00000
     37       3.8846      2.00000
     38       4.1652      2.00000
     39       4.2809      2.00000
     40       4.3410      2.00000
     41       4.4798      2.00000
     42       4.5312      2.00000
     43       4.6917      2.00000
     44       4.8246      2.00000
     45       4.8702      2.00000
     46       4.9473      2.00000
     47       5.1879      2.00000
     48       5.2148      2.00000
     49       5.4693      2.00000
     50       5.6224      2.00000
     51       5.6775      2.00000
     52       5.7244      2.00000
     53       5.9347      2.00000
     54       6.0650      2.00000
     55       6.1477      2.00014
     56       6.4148      1.99996
     57       6.8912     -0.00010
     58       7.0142     -0.00000
     59       7.2330     -0.00000
     60       7.3482     -0.00000
     61       7.4418     -0.00000
     62       7.6001     -0.00000
     63       7.7003     -0.00000
     64       7.8477     -0.00000
     65       7.9601     -0.00000
     66       8.0537     -0.00000
     67       8.0982     -0.00000
     68       8.1972     -0.00000
     69       8.3718     -0.00000
     70       8.4767     -0.00000
     71       8.6605     -0.00000
     72       8.7067     -0.00000
     73       8.7787     -0.00000
     74       8.8838     -0.00000
     75       8.9477     -0.00000
     76       9.1652     -0.00000
     77       9.4406     -0.00000
     78       9.4924     -0.00000
     79       9.5286     -0.00000
     80       9.6098     -0.00000
     81       9.7461     -0.00000
     82       9.8485      0.00000
     83      10.0664      0.00000
     84      10.2497      0.00000
     85      10.2982      0.00000
     86      10.3495      0.00000
     87      10.4553      0.00000
     88      10.5238      0.00000
     89      10.6039      0.00000
     90      10.6601      0.00000
     91      10.8426      0.00000
     92      10.9476      0.00000
     93      11.0217      0.00000
     94      11.1648      0.00000
     95      11.3527      0.00000
     96      11.5248      0.00000
     97      11.6546      0.00000
     98      11.7599      0.00000
     99      12.0047      0.00000
    100      12.0367      0.00000
    101      12.3151      0.00000
    102      12.4644      0.00000
    103      12.5882      0.00000
    104      12.8676      0.00000
    105      13.2029      0.00000
    106      14.7793      0.00000
    107      15.2734      0.00000
    108      15.8380      0.00000
    109      16.1684      0.00000
    110      16.3979      0.00000
    111      16.5367      0.00000
    112      16.8405      0.00000
    113      17.1728      0.00000
    114      17.4591      0.00000
    115      17.6746      0.00000
    116      18.2041      0.00000
    117      18.2491      0.00000
    118      18.4560      0.00000
    119      18.8312      0.00000
    120      18.9173      0.00000
    121      19.1850      0.00000
    122      19.2828      0.00000
    123      19.4518      0.00000
    124      20.1383      0.00000
    125      20.1773      0.00000
    126      20.3279      0.00000
    127      20.3782      0.00000
    128      20.5298      0.00000
    129      20.5478      0.00000
    130      20.6030      0.00000
    131      20.8307      0.00000
    132      21.0129      0.00000
    133      21.1632      0.00000
    134      21.4995      0.00000
    135      21.6432      0.00000
    136      21.8776      0.00000
    137      21.9523      0.00000
    138      22.1797      0.00000
    139      22.4484      0.00000
    140      22.6001      0.00000
    141      22.8099      0.00000
    142      23.0008      0.00000
    143      23.0857      0.00000
    144      23.2584      0.00000
    145      23.4712      0.00000
    146      23.5829      0.00000
    147      23.6802      0.00000
    148      23.9542      0.00000
    149      24.1949      0.00000
    150      24.5422      0.00000
    151      24.6295      0.00000
    152      24.7372      0.00000
    153      24.9025      0.00000
    154      25.3231      0.00000
    155      25.3817      0.00000
    156      25.6589      0.00000
    157      25.8073      0.00000
    158      25.8838      0.00000
    159      26.1286      0.00000
    160      26.4347      0.00000
    161      26.6347      0.00000
    162      26.7444      0.00000
    163      27.0842      0.00000
    164      27.1883      0.00000
    165      27.3820      0.00000
    166      27.6271      0.00000
    167      27.9709      0.00000
    168      28.1744      0.00000
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    271      41.9450      0.00000
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    273      42.0643      0.00000
    274      42.0743      0.00000
    275      42.1149      0.00000
    276      42.1609      0.00000
    277      42.1794      0.00000
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    280      42.2494      0.00000
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    300      44.2724      0.00000
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    333      47.9663      0.00000
    334      48.0674      0.00000
    335      48.0871      0.00000
    336      48.3397      0.00000
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    338      48.4660      0.00000
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    340      48.6862      0.00000
    341      48.8083      0.00000
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    390      55.9518      0.00000
    391      56.1163      0.00000
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    400      57.3870      0.00000
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    404      58.0758      0.00000
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    419      59.7235      0.00000
    420      59.7864      0.00000
    421      60.0813      0.00000
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    426      60.8166      0.00000
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    428      61.0245      0.00000
    429      61.1947      0.00000
    430      61.4997      0.00000
    431      61.5809      0.00000
    432      61.6430      0.00000
    433      61.8625      0.00000
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    435      62.0796      0.00000
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    437      62.3241      0.00000
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    439      62.5263      0.00000
    440      62.5764      0.00000
    441      62.6463      0.00000
    442      62.9355      0.00000
    443      63.0852      0.00000
    444      63.2258      0.00000
    445      63.2598      0.00000
    446      63.5284      0.00000
    447      63.5851      0.00000
    448      63.8045      0.00000
    449      63.8787      0.00000
    450      64.0483      0.00000
    451      64.2209      0.00000
    452      64.2761      0.00000
    453      64.3275      0.00000
    454      64.4721      0.00000
    455      64.5722      0.00000
    456      64.6305      0.00000
    457      64.7286      0.00000
    458      64.9835      0.00000
    459      65.0458      0.00000
    460      65.1189      0.00000
    461      65.2958      0.00000
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    466      66.0863      0.00000
    467      66.2118      0.00000
    468      66.3567      0.00000
    469      66.4816      0.00000
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    473      66.9491      0.00000
    474      67.3250      0.00000
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    476      67.6100      0.00000
    477      67.8110      0.00000
    478      67.8871      0.00000
    479      68.2968      0.00000
    480      68.5385      0.00000
    481      68.6969      0.00000
    482      68.9567      0.00000
    483      69.1552      0.00000
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    485      69.5401      0.00000
    486      69.6725      0.00000
    487      69.7489      0.00000
    488      70.2293      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
 -7.142   0.006   0.012  -0.024  -0.002  -7.369   0.006   0.012
  0.006  -7.160  -0.015  -0.007   0.022   0.006  -7.387  -0.015
  0.012  -0.015  -7.181   0.009  -0.003   0.012  -0.015  -7.407
 -0.024  -0.007   0.009  -7.163   0.003  -0.024  -0.007   0.008
 -0.002   0.022  -0.003   0.003  -7.152  -0.002   0.021  -0.003
 -7.369   0.006   0.012  -0.024  -0.002  -7.586   0.006   0.012
  0.006  -7.387  -0.015  -0.007   0.021   0.006  -7.603  -0.015
  0.012  -0.015  -7.407   0.008  -0.003   0.012  -0.015  -7.624
 -0.024  -0.007   0.008  -7.389   0.003  -0.023  -0.007   0.008
 -0.002   0.021  -0.003   0.003  -7.379  -0.002   0.021  -0.003
  0.007   0.019   0.015  -0.004   0.000   0.007   0.020   0.015
  0.013   0.037   0.030  -0.007   0.001   0.013   0.038   0.031
 -0.048   0.120  -0.005  -0.011  -0.048  -0.048   0.120  -0.005
 -0.011   0.075   0.172  -0.075  -0.003  -0.011   0.076   0.174
  0.036  -0.011   0.017   0.114  -0.057   0.036  -0.011   0.017
 -0.063   0.158  -0.009  -0.013  -0.063  -0.063   0.159  -0.008
 -0.013   0.096   0.223  -0.096  -0.004  -0.013   0.097   0.225
  0.048  -0.013   0.024   0.151  -0.074   0.048  -0.013   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.206  -0.234   0.071   0.316  -0.097  -3.314   0.251  -0.108  -0.401   0.079  -0.143  -0.005   0.102  -0.063  -0.055   0.001
 -0.234   2.323  -0.372   0.636  -0.433   0.264  -3.398   0.412  -0.741   0.587  -0.080  -0.029  -0.198   0.037  -0.036  -0.016
  0.071  -0.372   2.425   0.161   0.031  -0.106   0.425  -3.476  -0.157  -0.050   0.118  -0.031   0.090  -0.006  -0.104  -0.012
  0.316   0.636   0.161   2.518  -0.449  -0.388  -0.737  -0.149  -3.572   0.595   0.176   0.007  -0.031  -0.004  -0.185   0.005
 -0.097  -0.433   0.031  -0.449   2.402   0.089   0.577  -0.061   0.613  -3.486  -0.015   0.000  -0.003  -0.002   0.009   0.019
 -3.314   0.264  -0.106  -0.388   0.089   5.427  -0.310   0.068   0.461  -0.085   0.260   0.009  -0.069   0.064   0.063  -0.016
  0.251  -3.398   0.425  -0.737   0.577  -0.310   5.520  -0.363   0.772  -0.751   0.166   0.063   0.204  -0.065   0.052   0.050
 -0.108   0.412  -3.476  -0.149  -0.061   0.068  -0.363   5.505   0.097   0.030  -0.258   0.063  -0.137   0.055   0.111   0.025
 -0.401  -0.741  -0.157  -3.572   0.613   0.461   0.772   0.097   5.576  -0.815  -0.380  -0.020   0.052   0.014   0.184  -0.015
  0.079   0.587  -0.050   0.595  -3.486  -0.085  -0.751   0.030  -0.815   5.427  -0.024   0.001  -0.017  -0.012  -0.044  -0.030
 -0.143  -0.080   0.118   0.176  -0.015   0.260   0.166  -0.258  -0.380  -0.024   1.939  -0.083   0.001  -0.025   0.037   0.011
 -0.005  -0.029  -0.031   0.007   0.000   0.009   0.063   0.063  -0.020   0.001  -0.083   0.007   0.000  -0.002   0.001   0.001
  0.102  -0.198   0.090  -0.031  -0.003  -0.069   0.204  -0.137   0.052  -0.017   0.001   0.000   0.280  -0.034  -0.006  -0.030
 -0.063   0.037  -0.006  -0.004  -0.002   0.064  -0.065   0.055   0.014  -0.012  -0.025  -0.002  -0.034   0.235   0.013   0.004
 -0.055  -0.036  -0.104  -0.185   0.009   0.063   0.052   0.111   0.184  -0.044   0.037   0.001  -0.006   0.013   0.274   0.003
  0.001  -0.016  -0.012   0.005   0.019  -0.016   0.050   0.025  -0.015  -0.030   0.011   0.001  -0.030   0.004   0.003   0.005
  0.010  -0.035  -0.054   0.028   0.001  -0.017   0.074   0.106  -0.061  -0.002   0.021   0.003   0.003  -0.023  -0.002   0.002
 -0.002   0.006   0.010  -0.012   0.021   0.008  -0.016  -0.011   0.043  -0.034  -0.018  -0.000   0.003  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.396E+02 -.587E+02 0.619E+02   0.431E+02 0.559E+02 -.694E+02   -.233E+01 0.117E+01 0.419E+01   0.564E-02 -.386E-02 -.389E-02
   0.397E+02 -.621E+02 0.368E+02   -.389E+02 0.619E+02 -.375E+02   0.670E+00 0.197E+00 0.117E+01   -.102E-01 -.993E-02 -.962E-02
   0.344E+02 0.343E+02 -.428E+02   -.343E+02 -.344E+02 0.424E+02   -.161E+00 -.108E+01 -.163E+01   -.489E-02 0.266E-02 0.128E-02
   -.783E+00 0.779E+02 0.197E+02   0.127E+01 -.790E+02 -.186E+02   0.150E+01 -.282E-01 -.758E+00   -.851E-02 0.346E-02 0.625E-02
   0.629E+02 -.102E+03 -.739E+02   -.604E+02 0.102E+03 0.779E+02   -.176E+01 -.679E+00 -.723E+00   -.170E-01 -.200E-01 0.173E-01
   -.297E+02 0.246E+02 -.561E+02   0.303E+02 -.257E+02 0.559E+02   0.102E+01 0.129E+01 -.247E+00   0.575E-02 -.368E-02 -.325E-02
   0.290E+02 0.386E+01 0.922E+02   -.302E+02 -.263E+01 -.962E+02   0.443E+00 -.838E+00 0.197E+01   0.128E-01 -.113E-02 -.429E-02
   -.739E+02 0.145E+03 -.100E+03   0.719E+02 -.145E+03 0.105E+03   0.391E+00 -.468E+00 -.663E+00   0.119E-01 0.148E-01 0.137E-01
   0.182E+02 -.381E+02 -.229E+02   -.174E+02 0.375E+02 0.232E+02   -.716E-02 0.254E+00 -.143E+00   -.109E-02 -.282E-02 0.468E-04
   -.271E+02 0.525E+02 0.581E+02   0.272E+02 -.518E+02 -.583E+02   -.863E+00 0.326E+00 -.180E+01   0.549E-02 0.727E-02 -.614E-02
   0.732E+01 -.582E+01 0.426E+02   -.743E+01 0.533E+01 -.431E+02   -.111E+01 -.391E+00 -.123E+01   -.285E-02 0.529E-04 -.245E-03
   0.196E+02 0.486E+02 0.770E+01   -.195E+02 -.493E+02 -.825E+01   0.614E+00 0.151E+01 0.572E+00   -.655E-02 0.746E-02 -.694E-02
   -.604E+02 -.810E+02 -.569E+02   0.606E+02 0.817E+02 0.578E+02   0.354E+00 0.414E+00 0.362E+00   0.701E-02 -.655E-02 0.568E-02
   0.138E+02 -.353E+02 0.227E+02   -.155E+02 0.380E+02 -.176E+02   -.241E-01 -.756E-02 -.316E+01   0.274E-02 0.744E-03 0.259E-03
   0.142E+02 0.369E+02 -.472E+02   -.144E+02 -.373E+02 0.473E+02   0.969E+00 -.843E+00 -.884E-01   -.396E-02 0.668E-02 0.429E-02
   -.598E+01 -.429E+02 0.612E+02   0.350E+01 0.435E+02 -.604E+02   -.129E+01 0.823E+00 -.506E+00   0.130E-02 -.486E-02 -.934E-02
 -----------------------------------------------------------------------------------------------
   0.159E+01 -.165E+01 0.266E+01   0.426E-13 0.142E-13 0.355E-13   -.158E+01 0.165E+01 -.268E+01   -.252E-02 -.971E-02 0.505E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.68976      4.15806      6.43032         1.186418     -1.646868     -3.307896
      3.47266      3.05216      0.10591         1.430613      0.023198      0.465224
      2.32211      1.35771      4.93163        -0.021583     -1.191513     -2.048428
      2.96157      0.82402      2.31523         1.983149     -1.061506      0.368491
      3.26525      3.20057      3.22233         0.756372     -0.711766      3.232755
      5.46547      1.66341      5.11820         1.574063      0.151279     -0.451406
      5.35388      1.82690      1.80250        -0.759196      0.388388     -2.016418
      0.53449      0.35209      2.95373        -1.552316     -0.669650      3.961788
      1.74753      4.42935      5.17846         0.790214     -0.358561      0.154997
      0.54830      6.37295      0.22427        -0.704358      1.061032     -2.072483
      1.94871      4.86576      1.98414        -1.217701     -0.887508     -1.785651
      3.51176      6.31309      0.01721         0.713590      0.829403      0.016512
      6.39834      3.53507      3.42974         0.542806      1.104835      1.317519
      5.08198      4.94663      1.89245        -1.709193      2.704397      1.966329
      4.30442      5.75016      4.17812         0.766294     -1.147767     -0.058776
      1.40451      2.33735      0.94621        -3.771578      1.411286      0.248909
 -----------------------------------------------------------------------------------
    total drift:                                0.007594     -0.001323     -0.008533


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.09065053 eV

  energy  without entropy=     -175.09773573  energy(sigma->0) =     -175.09301226
 
 d Force = 0.6506209E-02[-0.909E-02, 0.221E-01]  d Energy = 0.6604444E-02-0.982E-04
 d Force = 0.3427065E+01[ 0.329E+01, 0.357E+01]  d Ewald  = 0.3427075E+01-0.965E-05


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9988

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.090651  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.376174 eV

  maximum distance moved by ions :      0.31E-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=-0.997
     LOOP+:  cpu time    3.42: real time    3.44


----------------------------------------- Iteration   42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: 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  :  1656
 total energy-change (2. order) :-0.1136296E-01  (-0.1025322E-03)
 number of electron     112.0000022 magnetization 
 augmentation part       25.3038682 magnetization 

 Broyden mixing:
  rms(total) = 0.48274E-02    rms(broyden)= 0.47692E-02
  rms(prec ) = 0.75219E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6499.94122708
  -Hartree energ DENC   =      -977.29073500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13548934
  PAW double counting   =     15427.92833487   -14575.44651383
  entropy T*S    EENTRO =         0.01175832
  eigenvalues    EBANDS =      -259.55929053
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.10203212 eV

  energy without entropy =     -175.11379045  energy(sigma->0) =     -175.10595156


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




----------------------------------------- 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    0.37: 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) :-0.3442552E-03  (-0.4147497E-03)
 number of electron     112.0000022 magnetization 
 augmentation part       25.3038796 magnetization 

 Broyden mixing:
  rms(total) = 0.43113E-02    rms(broyden)= 0.43057E-02
  rms(prec ) = 0.66774E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6004
  0.6004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6499.94122708
  -Hartree energ DENC   =      -977.26516745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13687085
  PAW double counting   =     15427.23227291   -14574.75292220
  entropy T*S    EENTRO =         0.01200185
  eigenvalues    EBANDS =      -259.58159403
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.10237638 eV

  energy without entropy =     -175.11437823  energy(sigma->0) =     -175.10637700


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




----------------------------------------- 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    0.34: 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  :   876
 total energy-change (2. order) : 0.1230620E-04  (-0.1078257E-04)
 number of electron     112.0000022 magnetization 
 augmentation part       25.3038796 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6499.94122708
  -Hartree energ DENC   =      -977.27676903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13616738
  PAW double counting   =     15426.96026508   -14574.48006661
  entropy T*S    EENTRO =         0.01196328
  eigenvalues    EBANDS =      -259.57149280
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.10236407 eV

  energy without entropy =     -175.11432735  energy(sigma->0) =     -175.10635183


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




 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 -36.2033       2 -36.7916       3 -36.4756       4 -36.3240       5 -33.7692
       6 -34.3275       7 -33.7854       8 -33.5847       9 -34.8140      10 -34.6812
      11 -34.5092      12 -34.5064      13 -38.7403      14 -38.7370      15 -38.7076
      16 -38.8754
 
 
 
 E-fermi :   6.8052     XC(G=0): -12.6347     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8249      2.00000
      2     -24.7066      2.00000
      3     -24.6473      2.00000
      4     -24.4880      2.00000
      5     -24.3275      2.00000
      6     -24.2500      2.00000
      7     -24.2104      2.00000
      8     -24.1616      2.00000
      9     -24.0577      2.00000
     10     -23.9744      2.00000
     11     -23.9257      2.00000
     12     -23.3945      2.00000
     13      -1.3911      2.00000
     14       1.1417      2.00000
     15       1.3212      2.00000
     16       1.5452      2.00000
     17       1.5934      2.00000
     18       1.7256      2.00000
     19       1.9090      2.00000
     20       2.0482      2.00000
     21       2.1570      2.00000
     22       2.2149      2.00000
     23       2.2449      2.00000
     24       2.5410      2.00000
     25       2.7443      2.00000
     26       2.8157      2.00000
     27       2.8787      2.00000
     28       2.9418      2.00000
     29       3.1903      2.00000
     30       3.2661      2.00000
     31       3.3480      2.00000
     32       3.5376      2.00000
     33       3.5911      2.00000
     34       3.6971      2.00000
     35       3.7932      2.00000
     36       3.8357      2.00000
     37       3.8939      2.00000
     38       4.1668      2.00000
     39       4.2732      2.00000
     40       4.3456      2.00000
     41       4.4822      2.00000
     42       4.5251      2.00000
     43       4.6873      2.00000
     44       4.8158      2.00000
     45       4.8680      2.00000
     46       4.9549      2.00000
     47       5.1830      2.00000
     48       5.2227      2.00000
     49       5.4767      2.00000
     50       5.6163      2.00000
     51       5.6818      2.00000
     52       5.7280      2.00000
     53       5.9327      2.00000
     54       6.0567      2.00000
     55       6.1589      2.00000
     56       6.4247      2.00008
     57       6.8989      0.03253
     58       7.0167     -0.03260
     59       7.2315     -0.00001
     60       7.3337     -0.00000
     61       7.4483     -0.00000
     62       7.5888     -0.00000
     63       7.6914     -0.00000
     64       7.8496     -0.00000
     65       7.9684     -0.00000
     66       8.0561     -0.00000
     67       8.0894     -0.00000
     68       8.1958     -0.00000
     69       8.3806     -0.00000
     70       8.4748     -0.00000
     71       8.6589     -0.00000
     72       8.7090     -0.00000
     73       8.7863     -0.00000
     74       8.8629     -0.00000
     75       8.9445     -0.00000
     76       9.1683     -0.00000
     77       9.4431     -0.00000
     78       9.4919     -0.00000
     79       9.5237     -0.00000
     80       9.6193     -0.00000
     81       9.7408     -0.00000
     82       9.8435     -0.00000
     83      10.0466     -0.00000
     84      10.2565      0.00000
     85      10.2934      0.00000
     86      10.3415      0.00000
     87      10.4454      0.00000
     88      10.5496      0.00000
     89      10.5995      0.00000
     90      10.6598      0.00000
     91      10.8278      0.00000
     92      10.9330      0.00000
     93      11.0178      0.00000
     94      11.1640      0.00000
     95      11.3565      0.00000
     96      11.5182      0.00000
     97      11.6549      0.00000
     98      11.7594      0.00000
     99      12.0091      0.00000
    100      12.0434      0.00000
    101      12.3290      0.00000
    102      12.4693      0.00000
    103      12.5919      0.00000
    104      12.8678      0.00000
    105      13.2104      0.00000
    106      14.7751      0.00000
    107      15.2553      0.00000
    108      15.8525      0.00000
    109      16.1760      0.00000
    110      16.3733      0.00000
    111      16.5415      0.00000
    112      16.8544      0.00000
    113      17.1842      0.00000
    114      17.4606      0.00000
    115      17.6811      0.00000
    116      18.2180      0.00000
    117      18.2578      0.00000
    118      18.4753      0.00000
    119      18.8427      0.00000
    120      18.8975      0.00000
    121      19.1890      0.00000
    122      19.2669      0.00000
    123      19.4663      0.00000
    124      20.1483      0.00000
    125      20.1916      0.00000
    126      20.3402      0.00000
    127      20.3936      0.00000
    128      20.5311      0.00000
    129      20.5548      0.00000
    130      20.6033      0.00000
    131      20.8163      0.00000
    132      20.9859      0.00000
    133      21.1590      0.00000
    134      21.4929      0.00000
    135      21.6483      0.00000
    136      21.8663      0.00000
    137      21.9596      0.00000
    138      22.1891      0.00000
    139      22.4548      0.00000
    140      22.5893      0.00000
    141      22.8042      0.00000
    142      23.0141      0.00000
    143      23.0662      0.00000
    144      23.2478      0.00000
    145      23.4605      0.00000
    146      23.5935      0.00000
    147      23.6953      0.00000
    148      23.9727      0.00000
    149      24.2106      0.00000
    150      24.5197      0.00000
    151      24.6366      0.00000
    152      24.7248      0.00000
    153      24.9251      0.00000
    154      25.3199      0.00000
    155      25.4144      0.00000
    156      25.6881      0.00000
    157      25.7944      0.00000
    158      25.8880      0.00000
    159      26.1297      0.00000
    160      26.4385      0.00000
    161      26.6271      0.00000
    162      26.7459      0.00000
    163      27.0849      0.00000
    164      27.1984      0.00000
    165      27.3523      0.00000
    166      27.6174      0.00000
    167      27.9813      0.00000
    168      28.1737      0.00000
    169      28.2910      0.00000
    170      28.4606      0.00000
    171      28.5378      0.00000
    172      28.8492      0.00000
    173      29.0696      0.00000
    174      29.1011      0.00000
    175      29.2675      0.00000
    176      29.3448      0.00000
    177      29.6004      0.00000
    178      29.7456      0.00000
    179      29.9180      0.00000
    180      30.2899      0.00000
    181      30.4256      0.00000
    182      30.6148      0.00000
    183      30.6515      0.00000
    184      31.0091      0.00000
    185      31.2460      0.00000
    186      31.3124      0.00000
    187      31.5873      0.00000
    188      31.8490      0.00000
    189      32.1483      0.00000
    190      32.1930      0.00000
    191      32.4518      0.00000
    192      32.5193      0.00000
    193      32.5869      0.00000
    194      32.7056      0.00000
    195      32.9850      0.00000
    196      33.0314      0.00000
    197      33.3115      0.00000
    198      33.4398      0.00000
    199      33.6983      0.00000
    200      33.8068      0.00000
    201      33.9069      0.00000
    202      34.0368      0.00000
    203      34.0755      0.00000
    204      34.1622      0.00000
    205      34.3653      0.00000
    206      34.4762      0.00000
    207      34.5953      0.00000
    208      34.6134      0.00000
    209      34.8240      0.00000
    210      34.9194      0.00000
    211      35.0081      0.00000
    212      35.0368      0.00000
    213      35.2436      0.00000
    214      35.3130      0.00000
    215      35.7808      0.00000
    216      35.8065      0.00000
    217      35.9922      0.00000
    218      36.1159      0.00000
    219      36.3058      0.00000
    220      36.3663      0.00000
    221      36.6073      0.00000
    222      36.8209      0.00000
    223      36.9270      0.00000
    224      37.1744      0.00000
    225      37.2434      0.00000
    226      37.4435      0.00000
    227      37.5950      0.00000
    228      37.6752      0.00000
    229      37.8349      0.00000
    230      37.9909      0.00000
    231      38.0890      0.00000
    232      38.2078      0.00000
    233      38.3921      0.00000
    234      38.6444      0.00000
    235      38.7341      0.00000
    236      38.8378      0.00000
    237      38.8728      0.00000
    238      39.0008      0.00000
    239      39.1262      0.00000
    240      39.2390      0.00000
    241      39.3242      0.00000
    242      39.5363      0.00000
    243      39.6546      0.00000
    244      39.8599      0.00000
    245      39.9816      0.00000
    246      40.1309      0.00000
    247      40.1723      0.00000
    248      40.2725      0.00000
    249      40.5359      0.00000
    250      40.6192      0.00000
    251      40.8027      0.00000
    252      40.9588      0.00000
    253      41.1272      0.00000
    254      41.3185      0.00000
    255      41.3897      0.00000
    256      41.4406      0.00000
    257      41.4791      0.00000
    258      41.5504      0.00000
    259      41.5600      0.00000
    260      41.5932      0.00000
    261      41.6631      0.00000
    262      41.6958      0.00000
    263      41.7177      0.00000
    264      41.7510      0.00000
    265      41.7857      0.00000
    266      41.8160      0.00000
    267      41.8379      0.00000
    268      41.8539      0.00000
    269      41.9041      0.00000
    270      41.9144      0.00000
    271      41.9461      0.00000
    272      41.9729      0.00000
    273      42.0676      0.00000
    274      42.0728      0.00000
    275      42.1240      0.00000
    276      42.1656      0.00000
    277      42.1822      0.00000
    278      42.2047      0.00000
    279      42.2224      0.00000
    280      42.2430      0.00000
    281      42.2791      0.00000
    282      42.3193      0.00000
    283      42.3313      0.00000
    284      42.3857      0.00000
    285      42.3993      0.00000
    286      42.4778      0.00000
    287      42.4852      0.00000
    288      42.5472      0.00000
    289      42.6210      0.00000
    290      42.6973      0.00000
    291      42.7327      0.00000
    292      42.8760      0.00000
    293      43.0969      0.00000
    294      43.2316      0.00000
    295      43.3357      0.00000
    296      43.5677      0.00000
    297      43.8262      0.00000
    298      43.9004      0.00000
    299      44.1149      0.00000
    300      44.2779      0.00000
    301      44.4794      0.00000
    302      44.5468      0.00000
    303      44.6614      0.00000
    304      44.8897      0.00000
    305      44.9896      0.00000
    306      45.0606      0.00000
    307      45.2019      0.00000
    308      45.4654      0.00000
    309      45.6024      0.00000
    310      45.9440      0.00000
    311      45.9894      0.00000
    312      46.1347      0.00000
    313      46.3288      0.00000
    314      46.4100      0.00000
    315      46.5537      0.00000
    316      46.6860      0.00000
    317      46.8553      0.00000
    318      47.0492      0.00000
    319      47.1228      0.00000
    320      47.1845      0.00000
    321      47.2208      0.00000
    322      47.3564      0.00000
    323      47.4233      0.00000
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    325      47.5496      0.00000
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    327      47.6351      0.00000
    328      47.6986      0.00000
    329      47.7574      0.00000
    330      47.8290      0.00000
    331      47.8661      0.00000
    332      47.8871      0.00000
    333      47.9709      0.00000
    334      48.0651      0.00000
    335      48.0857      0.00000
    336      48.3183      0.00000
    337      48.3702      0.00000
    338      48.4515      0.00000
    339      48.6325      0.00000
    340      48.7038      0.00000
    341      48.8238      0.00000
    342      48.9264      0.00000
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    345      49.4756      0.00000
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    350      50.4397      0.00000
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    411      58.8949      0.00000
    412      59.0518      0.00000
    413      59.1137      0.00000
    414      59.1650      0.00000
    415      59.2617      0.00000
    416      59.4950      0.00000
    417      59.5720      0.00000
    418      59.6927      0.00000
    419      59.7198      0.00000
    420      59.7699      0.00000
    421      60.0728      0.00000
    422      60.2632      0.00000
    423      60.3023      0.00000
    424      60.4274      0.00000
    425      60.7730      0.00000
    426      60.8425      0.00000
    427      60.9561      0.00000
    428      61.0115      0.00000
    429      61.1765      0.00000
    430      61.5094      0.00000
    431      61.5874      0.00000
    432      61.6488      0.00000
    433      61.8694      0.00000
    434      62.0149      0.00000
    435      62.0891      0.00000
    436      62.1437      0.00000
    437      62.3201      0.00000
    438      62.3622      0.00000
    439      62.5244      0.00000
    440      62.5688      0.00000
    441      62.6278      0.00000
    442      62.9587      0.00000
    443      63.0999      0.00000
    444      63.2243      0.00000
    445      63.2459      0.00000
    446      63.5213      0.00000
    447      63.5764      0.00000
    448      63.8146      0.00000
    449      63.8785      0.00000
    450      64.0413      0.00000
    451      64.2298      0.00000
    452      64.2609      0.00000
    453      64.3409      0.00000
    454      64.4701      0.00000
    455      64.5523      0.00000
    456      64.6176      0.00000
    457      64.7421      0.00000
    458      64.9908      0.00000
    459      65.0494      0.00000
    460      65.1289      0.00000
    461      65.3011      0.00000
    462      65.4185      0.00000
    463      65.5229      0.00000
    464      65.6377      0.00000
    465      65.8141      0.00000
    466      66.0753      0.00000
    467      66.2163      0.00000
    468      66.3387      0.00000
    469      66.4675      0.00000
    470      66.6562      0.00000
    471      66.7778      0.00000
    472      66.8659      0.00000
    473      66.9368      0.00000
    474      67.3134      0.00000
    475      67.4629      0.00000
    476      67.6081      0.00000
    477      67.8281      0.00000
    478      67.8781      0.00000
    479      68.2720      0.00000
    480      68.5510      0.00000
    481      68.6848      0.00000
    482      68.9753      0.00000
    483      69.1564      0.00000
    484      69.4057      0.00000
    485      69.5264      0.00000
    486      69.6800      0.00000
    487      69.6999      0.00000
    488      70.1825      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
 -7.140   0.005   0.012  -0.023  -0.002  -7.367   0.005   0.012
  0.005  -7.157  -0.014  -0.007   0.020   0.005  -7.384  -0.014
  0.012  -0.014  -7.177   0.008  -0.003   0.012  -0.014  -7.403
 -0.023  -0.007   0.008  -7.159   0.003  -0.023  -0.007   0.008
 -0.002   0.020  -0.003   0.003  -7.151  -0.002   0.020  -0.003
 -7.367   0.005   0.012  -0.023  -0.002  -7.584   0.005   0.012
  0.005  -7.384  -0.014  -0.007   0.020   0.005  -7.601  -0.014
  0.012  -0.014  -7.403   0.008  -0.003   0.012  -0.014  -7.620
 -0.023  -0.007   0.008  -7.386   0.003  -0.022  -0.007   0.008
 -0.002   0.020  -0.003   0.003  -7.378  -0.002   0.020  -0.003
  0.007   0.018   0.014  -0.003   0.000   0.007   0.019   0.014
  0.013   0.035   0.028  -0.005   0.001   0.014   0.036   0.029
 -0.046   0.115  -0.005  -0.010  -0.046  -0.047   0.116  -0.004
 -0.010   0.072   0.165  -0.072  -0.003  -0.010   0.073   0.167
  0.034  -0.010   0.017   0.109  -0.056   0.034  -0.010   0.017
 -0.061   0.152  -0.008  -0.012  -0.060  -0.062   0.153  -0.008
 -0.012   0.092   0.214  -0.092  -0.003  -0.013   0.094   0.216
  0.046  -0.012   0.024   0.145  -0.072   0.046  -0.013   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.219  -0.225   0.062   0.327  -0.100  -3.330   0.238  -0.096  -0.412   0.083  -0.137  -0.005   0.103  -0.062  -0.057   0.001
 -0.225   2.324  -0.346   0.625  -0.431   0.252  -3.402   0.376  -0.726   0.583  -0.094  -0.027  -0.195   0.033  -0.035  -0.015
  0.062  -0.346   2.445   0.141   0.030  -0.095   0.389  -3.500  -0.129  -0.047   0.107  -0.029   0.089  -0.006  -0.102  -0.012
  0.327   0.625   0.141   2.526  -0.439  -0.398  -0.722  -0.121  -3.579   0.579   0.180   0.006  -0.030   0.001  -0.182   0.005
 -0.100  -0.431   0.030  -0.439   2.412   0.094   0.573  -0.059   0.597  -3.499  -0.017   0.000  -0.006  -0.002   0.009   0.019
 -3.330   0.252  -0.095  -0.398   0.094   5.449  -0.295   0.050   0.469  -0.092   0.253   0.011  -0.069   0.062   0.065  -0.015
  0.238  -3.402   0.389  -0.722   0.573  -0.295   5.523  -0.317   0.751  -0.750   0.185   0.060   0.200  -0.059   0.050   0.048
 -0.096   0.376  -3.500  -0.121  -0.059   0.050  -0.317   5.531   0.062   0.026  -0.246   0.059  -0.133   0.059   0.108   0.025
 -0.412  -0.726  -0.129  -3.579   0.597   0.469   0.751   0.062   5.584  -0.794  -0.384  -0.018   0.049   0.007   0.181  -0.015
  0.083   0.583  -0.047   0.579  -3.499  -0.092  -0.750   0.026  -0.794   5.441  -0.019   0.000  -0.014  -0.012  -0.044  -0.029
 -0.137  -0.094   0.107   0.180  -0.017   0.253   0.185  -0.246  -0.384  -0.019   1.950  -0.083   0.002  -0.025   0.037   0.011
 -0.005  -0.027  -0.029   0.006   0.000   0.011   0.060   0.059  -0.018   0.000  -0.083   0.007   0.000  -0.001   0.001   0.001
  0.103  -0.195   0.089  -0.030  -0.006  -0.069   0.200  -0.133   0.049  -0.014   0.002   0.000   0.279  -0.033  -0.006  -0.030
 -0.062   0.033  -0.006   0.001  -0.002   0.062  -0.059   0.059   0.007  -0.012  -0.025  -0.001  -0.033   0.237   0.013   0.004
 -0.057  -0.035  -0.102  -0.182   0.009   0.065   0.050   0.108   0.181  -0.044   0.037   0.001  -0.006   0.013   0.274   0.003
  0.001  -0.015  -0.012   0.005   0.019  -0.015   0.048   0.025  -0.015  -0.029   0.011   0.001  -0.030   0.004   0.003   0.005
  0.010  -0.034  -0.052   0.027   0.001  -0.017   0.071   0.102  -0.058  -0.002   0.021   0.002   0.003  -0.023  -0.002   0.001
 -0.001   0.006   0.010  -0.011   0.020   0.007  -0.015  -0.010   0.040  -0.033  -0.018  -0.000   0.003  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.397E+02 -.586E+02 0.598E+02   0.431E+02 0.560E+02 -.669E+02   -.235E+01 0.113E+01 0.407E+01   -.307E-03 -.580E-02 -.671E-02
   0.410E+02 -.611E+02 0.338E+02   -.405E+02 0.608E+02 -.344E+02   0.736E+00 0.175E+00 0.129E+01   -.587E-02 -.141E-01 -.830E-02
   0.341E+02 0.329E+02 -.420E+02   -.340E+02 -.328E+02 0.415E+02   -.107E+00 -.108E+01 -.167E+01   0.183E-02 0.181E-02 -.192E-02
   -.248E+01 0.757E+02 0.206E+02   0.309E+01 -.767E+02 -.195E+02   0.150E+01 -.282E-01 -.772E+00   -.410E-04 0.686E-02 0.105E-01
   0.645E+02 -.999E+02 -.714E+02   -.621E+02 0.996E+02 0.753E+02   -.178E+01 -.566E+00 -.709E+00   0.629E-02 -.125E-01 0.222E-01
   -.310E+02 0.261E+02 -.555E+02   0.316E+02 -.273E+02 0.552E+02   0.957E+00 0.127E+01 -.229E+00   -.861E-02 -.951E-02 -.138E-01
   0.298E+02 0.458E+01 0.922E+02   -.308E+02 -.347E+01 -.962E+02   0.390E+00 -.774E+00 0.185E+01   -.217E-03 -.454E-02 0.869E-02
   -.719E+02 0.143E+03 -.100E+03   0.696E+02 -.143E+03 0.105E+03   0.561E+00 -.587E+00 -.662E+00   -.665E-04 0.100E-01 0.135E-01
   0.189E+02 -.373E+02 -.228E+02   -.181E+02 0.367E+02 0.231E+02   -.354E-01 0.248E+00 -.221E+00   0.410E-02 -.108E-02 -.606E-02
   -.263E+02 0.514E+02 0.581E+02   0.264E+02 -.506E+02 -.584E+02   -.915E+00 0.413E+00 -.181E+01   0.377E-02 0.867E-02 -.490E-02
   0.594E+01 -.388E+01 0.429E+02   -.597E+01 0.326E+01 -.435E+02   -.941E+00 -.449E+00 -.122E+01   0.201E-03 0.173E-02 0.452E-02
   0.193E+02 0.471E+02 0.495E+01   -.192E+02 -.478E+02 -.523E+01   0.591E+00 0.161E+01 0.753E+00   -.443E-02 0.105E-01 -.105E-01
   -.610E+02 -.798E+02 -.564E+02   0.612E+02 0.805E+02 0.574E+02   0.321E+00 0.429E+00 0.399E+00   -.616E-03 -.101E-01 0.678E-02
   0.147E+02 -.342E+02 0.236E+02   -.163E+02 0.368E+02 -.188E+02   -.108E+00 -.814E-01 -.299E+01   -.261E-02 0.300E-02 0.115E-01
   0.133E+02 0.362E+02 -.457E+02   -.134E+02 -.366E+02 0.455E+02   0.100E+01 -.816E+00 -.102E+00   -.924E-03 0.112E-01 0.271E-02
   -.758E+01 -.435E+02 0.609E+02   0.525E+01 0.441E+02 -.602E+02   -.127E+01 0.852E+00 -.502E+00   0.412E-02 -.825E-02 -.755E-02
 -----------------------------------------------------------------------------------------------
   0.145E+01 -.173E+01 0.250E+01   0.462E-13 -.199E-12 0.355E-13   -.144E+01 0.175E+01 -.252E+01   -.338E-02 -.121E-01 0.206E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.69426      4.15578      6.42069         1.059467     -1.557515     -3.086437
      3.47955      3.05317      0.09672         1.260705     -0.096546      0.714287
      2.31584      1.35291      4.93755         0.017600     -1.029734     -2.190435
      2.95532      0.82066      2.31666         2.111306     -0.931182      0.281658
      3.27288      3.21000      3.22818         0.603768     -0.833448      3.154282
      5.46468      1.66649      5.12355         1.612811      0.052207     -0.514708
      5.34764      1.82746      1.81187        -0.697210      0.330518     -2.157445
      0.53985      0.34982      2.95236        -1.694169     -0.609692      4.067881
      1.75095      4.42716      5.18152         0.738568     -0.368856      0.059539
      0.55290      6.36905      0.22629        -0.779308      1.216686     -2.105725
      1.94120      4.86683      1.98575        -0.965276     -1.059800     -1.790375
      3.51132      6.30051      0.00184         0.667904      0.933835      0.466168
      6.39720      3.53983      3.42859         0.516459      1.114826      1.334213
      5.08680      4.95543      1.88932        -1.717823      2.548879      1.908476
      4.30264      5.75504      4.18137         0.870884     -1.181117     -0.320245
      1.40015      2.33573      0.95217        -3.598798      1.476993      0.177346
 -----------------------------------------------------------------------------------
    total drift:                                0.006889      0.006053     -0.001522


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.10236407 eV

  energy  without entropy=     -175.11432735  energy(sigma->0) =     -175.10635183
 
 d Force = 0.1263925E-01[-0.303E-02, 0.283E-01]  d Energy = 0.1171355E-01 0.926E-03
 d Force = 0.3604491E+01[ 0.346E+01, 0.375E+01]  d Ewald  = 0.3604502E+01-0.113E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9977

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.102364  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.387888 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    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
     LOOP+:  cpu time    3.41: real time    3.42


----------------------------------------- Iteration   43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.30: real time    1.30
       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    1.34: real time    1.34

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1799778E-01  (-0.1585167E-03)
 number of electron     112.0000008 magnetization 
 augmentation part       25.3015785 magnetization 

 Broyden mixing:
  rms(total) = 0.82254E-02    rms(broyden)= 0.81032E-02
  rms(prec ) = 0.13840E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6503.67902452
  -Hartree energ DENC   =      -973.65272048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.15338491
  PAW double counting   =     15421.90752705   -14569.41758426
  entropy T*S    EENTRO =         0.01236211
  eigenvalues    EBANDS =      -259.46867960
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.12037416 eV

  energy without entropy =     -175.13273626  energy(sigma->0) =     -175.12449486


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: 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) :-0.3734868E-03  (-0.4602254E-03)
 number of electron     112.0000008 magnetization 
 augmentation part       25.3009727 magnetization 

 Broyden mixing:
  rms(total) = 0.77031E-02    rms(broyden)= 0.76903E-02
  rms(prec ) = 0.14344E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5427
  0.5427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6503.67902452
  -Hartree energ DENC   =      -973.74386575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14934197
  PAW double counting   =     15420.33270033   -14567.83666509
  entropy T*S    EENTRO =         0.01195918
  eigenvalues    EBANDS =      -259.38764028
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.12074764 eV

  energy without entropy =     -175.13270682  energy(sigma->0) =     -175.12473404


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




----------------------------------------- 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    0.34: 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  :   885
 total energy-change (2. order) : 0.7228955E-04  (-0.1205854E-04)
 number of electron     112.0000008 magnetization 
 augmentation part       25.3009727 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6503.67902452
  -Hartree energ DENC   =      -973.69874367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.15157032
  PAW double counting   =     15419.69262099   -14567.19866289
  entropy T*S    EENTRO =         0.01203906
  eigenvalues    EBANDS =      -259.42846447
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.12067535 eV

  energy without entropy =     -175.13271442  energy(sigma->0) =     -175.12468838


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




 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 -36.1957       2 -36.7900       3 -36.4750       4 -36.3216       5 -33.7800
       6 -34.3315       7 -33.7980       8 -33.5799       9 -34.7959      10 -34.6746
      11 -34.5060      12 -34.4935      13 -38.7405      14 -38.7380      15 -38.6976
      16 -38.8767
 
 
 
 E-fermi :   6.8113     XC(G=0): -12.6350     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8203      2.00000
      2     -24.7093      2.00000
      3     -24.6496      2.00000
      4     -24.4940      2.00000
      5     -24.3349      2.00000
      6     -24.2587      2.00000
      7     -24.2127      2.00000
      8     -24.1683      2.00000
      9     -24.0603      2.00000
     10     -23.9773      2.00000
     11     -23.9262      2.00000
     12     -23.4082      2.00000
     13      -1.3914      2.00000
     14       1.1466      2.00000
     15       1.3278      2.00000
     16       1.5494      2.00000
     17       1.5994      2.00000
     18       1.7331      2.00000
     19       1.9206      2.00000
     20       2.0579      2.00000
     21       2.1677      2.00000
     22       2.2250      2.00000
     23       2.2481      2.00000
     24       2.5511      2.00000
     25       2.7571      2.00000
     26       2.8126      2.00000
     27       2.8711      2.00000
     28       2.9573      2.00000
     29       3.1870      2.00000
     30       3.2675      2.00000
     31       3.3600      2.00000
     32       3.5341      2.00000
     33       3.5884      2.00000
     34       3.7003      2.00000
     35       3.7910      2.00000
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    488      70.1653      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
 -7.139   0.004   0.012  -0.022  -0.002  -7.366   0.004   0.012
  0.004  -7.154  -0.013  -0.008   0.019   0.004  -7.381  -0.013
  0.012  -0.013  -7.172   0.007  -0.003   0.012  -0.013  -7.399
 -0.022  -0.008   0.007  -7.156   0.002  -0.021  -0.008   0.007
 -0.002   0.019  -0.003   0.002  -7.150  -0.002   0.019  -0.003
 -7.366   0.004   0.012  -0.021  -0.002  -7.583   0.004   0.012
  0.004  -7.381  -0.013  -0.008   0.019   0.004  -7.598  -0.012
  0.012  -0.013  -7.399   0.007  -0.003   0.012  -0.012  -7.616
 -0.021  -0.008   0.007  -7.383   0.002  -0.021  -0.008   0.007
 -0.002   0.019  -0.003   0.002  -7.377  -0.002   0.018  -0.003
  0.007   0.017   0.013  -0.002   0.000   0.007   0.017   0.013
  0.014   0.033   0.026  -0.003   0.001   0.014   0.034   0.026
 -0.045   0.110  -0.004  -0.010  -0.044  -0.045   0.110  -0.004
 -0.010   0.068   0.158  -0.069  -0.003  -0.010   0.069   0.159
  0.032  -0.010   0.017   0.104  -0.054   0.031  -0.010   0.017
 -0.059   0.145  -0.007  -0.012  -0.058  -0.059   0.145  -0.007
 -0.012   0.088   0.204  -0.088  -0.003  -0.012   0.089   0.206
  0.043  -0.012   0.023   0.138  -0.070   0.043  -0.012   0.023
 total augmentation occupancy for first ion, spin component:           1
  2.221  -0.217   0.051   0.336  -0.105  -3.332   0.225  -0.081  -0.420   0.089  -0.129  -0.006   0.103  -0.060  -0.059  -0.000
 -0.217   2.314  -0.315   0.612  -0.427   0.239  -3.388   0.334  -0.708   0.576  -0.108  -0.025  -0.192   0.029  -0.034  -0.013
  0.051  -0.315   2.453   0.117   0.029  -0.080   0.348  -3.508  -0.097  -0.044   0.095  -0.027   0.088  -0.006  -0.100  -0.012
  0.336   0.612   0.117   2.518  -0.425  -0.407  -0.703  -0.090  -3.568   0.557   0.181   0.005  -0.028   0.006  -0.178   0.005
 -0.105  -0.427   0.029  -0.425   2.410   0.100   0.566  -0.055   0.575  -3.497  -0.018   0.000  -0.010  -0.002   0.007   0.019
 -3.332   0.239  -0.080  -0.407   0.100   5.454  -0.278   0.029   0.475  -0.099   0.245   0.012  -0.069   0.059   0.067  -0.015
  0.225  -3.388   0.348  -0.703   0.566  -0.278   5.505  -0.265   0.725  -0.744   0.204   0.056   0.197  -0.051   0.047   0.045
 -0.081   0.334  -3.508  -0.090  -0.055   0.029  -0.265   5.538   0.023   0.022  -0.231   0.054  -0.127   0.063   0.104   0.024
 -0.420  -0.708  -0.097  -3.568   0.575   0.475   0.725   0.023   5.570  -0.766  -0.388  -0.016   0.046  -0.001   0.178  -0.014
  0.089   0.576  -0.044   0.557  -3.497  -0.099  -0.744   0.022  -0.766   5.439  -0.014  -0.000  -0.011  -0.012  -0.043  -0.028
 -0.129  -0.108   0.095   0.181  -0.018   0.245   0.204  -0.231  -0.388  -0.014   1.962  -0.082   0.003  -0.025   0.037   0.010
 -0.006  -0.025  -0.027   0.005   0.000   0.012   0.056   0.054  -0.016  -0.000  -0.082   0.007   0.000  -0.001   0.001   0.001
  0.103  -0.192   0.088  -0.028  -0.010  -0.069   0.197  -0.127   0.046  -0.011   0.003   0.000   0.279  -0.031  -0.007  -0.030
 -0.060   0.029  -0.006   0.006  -0.002   0.059  -0.051   0.063  -0.001  -0.012  -0.025  -0.001  -0.031   0.238   0.013   0.004
 -0.059  -0.034  -0.100  -0.178   0.007   0.067   0.047   0.104   0.178  -0.043   0.037   0.001  -0.007   0.013   0.274   0.003
 -0.000  -0.013  -0.012   0.005   0.019  -0.015   0.045   0.024  -0.014  -0.028   0.010   0.001  -0.030   0.004   0.003   0.005
  0.010  -0.033  -0.050   0.026   0.001  -0.016   0.068   0.096  -0.055  -0.002   0.021   0.002   0.003  -0.023  -0.002   0.001
  0.000   0.006   0.009  -0.010   0.020   0.005  -0.015  -0.009   0.037  -0.032  -0.018  -0.000   0.003  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.398E+02 -.588E+02 0.573E+02   0.431E+02 0.563E+02 -.640E+02   -.237E+01 0.108E+01 0.392E+01   0.216E-02 0.116E-01 0.951E-02
   0.424E+02 -.601E+02 0.307E+02   -.422E+02 0.597E+02 -.311E+02   0.781E+00 0.147E+00 0.138E+01   0.971E-02 0.268E-01 0.870E-02
   0.336E+02 0.315E+02 -.415E+02   -.335E+02 -.313E+02 0.409E+02   -.504E-01 -.107E+01 -.168E+01   -.558E-02 -.448E-02 -.311E-02
   -.386E+01 0.736E+02 0.216E+02   0.458E+01 -.744E+02 -.206E+02   0.150E+01 -.301E-01 -.783E+00   -.307E-03 -.160E-01 -.811E-02
   0.661E+02 -.980E+02 -.686E+02   -.638E+02 0.975E+02 0.723E+02   -.178E+01 -.485E+00 -.693E+00   -.850E-02 0.281E-01 -.277E-01
   -.320E+02 0.275E+02 -.550E+02   0.328E+02 -.288E+02 0.546E+02   0.898E+00 0.125E+01 -.197E+00   0.122E-01 0.106E-01 0.140E-01
   0.303E+02 0.526E+01 0.922E+02   -.312E+02 -.430E+01 -.962E+02   0.338E+00 -.707E+00 0.174E+01   0.124E-01 0.907E-02 -.514E-03
   -.701E+02 0.140E+03 -.100E+03   0.675E+02 -.140E+03 0.105E+03   0.742E+00 -.706E+00 -.666E+00   -.280E-03 -.213E-01 -.118E-01
   0.195E+02 -.366E+02 -.228E+02   -.188E+02 0.360E+02 0.231E+02   -.673E-01 0.256E+00 -.300E+00   -.810E-02 0.378E-02 0.614E-02
   -.256E+02 0.504E+02 0.578E+02   0.257E+02 -.495E+02 -.582E+02   -.966E+00 0.487E+00 -.181E+01   -.559E-02 -.172E-01 0.695E-02
   0.454E+01 -.193E+01 0.433E+02   -.448E+01 0.122E+01 -.439E+02   -.776E+00 -.501E+00 -.122E+01   -.259E-02 -.692E-03 -.276E-02
   0.191E+02 0.456E+02 0.214E+01   -.190E+02 -.462E+02 -.217E+01   0.579E+00 0.172E+01 0.936E+00   0.697E-02 -.201E-01 0.133E-01
   -.616E+02 -.786E+02 -.557E+02   0.618E+02 0.793E+02 0.566E+02   0.301E+00 0.438E+00 0.434E+00   0.279E-02 0.206E-01 -.121E-01
   0.155E+02 -.329E+02 0.248E+02   -.171E+02 0.354E+02 -.202E+02   -.200E+00 -.161E+00 -.281E+01   0.705E-02 -.569E-02 -.119E-01
   0.125E+02 0.355E+02 -.442E+02   -.125E+02 -.359E+02 0.438E+02   0.103E+01 -.806E+00 -.112E+00   0.391E-03 -.216E-01 -.692E-02
   -.937E+01 -.440E+02 0.603E+02   0.721E+01 0.446E+02 -.598E+02   -.124E+01 0.873E+00 -.503E+00   -.978E-02 0.151E-01 0.122E-01
 -----------------------------------------------------------------------------------------------
   0.127E+01 -.180E+01 0.238E+01   0.391E-13 0.568E-13 0.284E-13   -.128E+01 0.179E+01 -.237E+01   0.129E-01 0.186E-01 -.143E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.69918      4.15288      6.40985         0.927280     -1.447760     -2.834934
      3.48693      3.05415      0.08785         1.058220     -0.222385      0.939648
      2.30960      1.34771      4.94258         0.065332     -0.867111     -2.291164
      2.94994      0.81693      2.31819         2.217846     -0.789096      0.199809
      3.28075      3.21907      3.23533         0.469777     -0.949972      3.055557
      5.46456      1.66959      5.12867         1.627550     -0.042650     -0.580443
      5.34111      1.82815      1.82031        -0.626701      0.269623     -2.266314
      0.54448      0.34730      2.95270        -1.826263     -0.552727      4.118193
      1.75451      4.42490      5.18458         0.688078     -0.365329     -0.038180
      0.55732      6.36543      0.22786        -0.848333      1.349966     -2.124263
      1.93350      4.86767      1.98698        -0.719184     -1.219793     -1.794917
      3.51103      6.28817      6.44927         0.624048      1.047691      0.918286
      6.39617      3.54482      3.42771         0.493801      1.111171      1.349526
      5.09125      4.96474      1.88659        -1.728232      2.374649      1.829274
      4.30106      5.75966      4.18455         0.985887     -1.216538     -0.580575
      1.39504      2.33441      0.95815        -3.405682      1.525409      0.095592
 -----------------------------------------------------------------------------------
    total drift:                                0.003422      0.005147     -0.004907


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.12067535 eV

  energy  without entropy=     -175.13271442  energy(sigma->0) =     -175.12468838
 
 d Force = 0.1822261E-01[ 0.243E-02, 0.340E-01]  d Energy = 0.1831128E-01-0.887E-04
 d Force = 0.3737788E+01[ 0.359E+01, 0.389E+01]  d Ewald  = 0.3737797E+01-0.939E-05


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9967

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.120675  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.406199 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    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
     LOOP+:  cpu time    3.39: real time    3.41


----------------------------------------- Iteration   44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.35: 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  :  1672
 total energy-change (2. order) :-0.2287084E-01  (-0.6620485E-04)
 number of electron     112.0000000 magnetization 
 augmentation part       25.2977522 magnetization 

 Broyden mixing:
  rms(total) = 0.68432E-02    rms(broyden)= 0.68128E-02
  rms(prec ) = 0.12826E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6507.50100633
  -Hartree energ DENC   =      -970.11632242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.16705552
  PAW double counting   =     15408.58453386   -14556.07277625
  entropy T*S    EENTRO =         0.01149953
  eigenvalues    EBANDS =      -259.21362182
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.14361849 eV

  energy without entropy =     -175.15511801  energy(sigma->0) =     -175.14745166


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




----------------------------------------- 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) :-0.2761762E-03  (-0.2439913E-03)
 number of electron     112.0000000 magnetization 
 augmentation part       25.2986723 magnetization 

 Broyden mixing:
  rms(total) = 0.75716E-02    rms(broyden)= 0.75628E-02
  rms(prec ) = 0.18502E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4780
  0.4780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6507.50100633
  -Hartree energ DENC   =      -970.05879874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.17040467
  PAW double counting   =     15408.64210695   -14556.13279237
  entropy T*S    EENTRO =         0.01147381
  eigenvalues    EBANDS =      -259.26560379
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.14389466 eV

  energy without entropy =     -175.15536848  energy(sigma->0) =     -175.14771927


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




----------------------------------------- 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    0.34: 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    0.65: real time    0.65

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1218357E-03  (-0.6166572E-05)
 number of electron     112.0000000 magnetization 
 augmentation part       25.2980095 magnetization 

 Broyden mixing:
  rms(total) = 0.24265E-02    rms(broyden)= 0.24186E-02
  rms(prec ) = 0.29699E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8308
  1.2863  0.3754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6507.50100633
  -Hartree energ DENC   =      -970.09184789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.16893929
  PAW double counting   =     15408.71361282   -14556.20182999
  entropy T*S    EENTRO =         0.01146718
  eigenvalues    EBANDS =      -259.23635978
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.14377283 eV

  energy without entropy =     -175.15524001  energy(sigma->0) =     -175.14759522


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




----------------------------------------- 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    0.27: 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  :   652
 total energy-change (2. order) :-0.7608833E-06  (-0.1805419E-06)
 number of electron     112.0000000 magnetization 
 augmentation part       25.2980095 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6507.50100633
  -Hartree energ DENC   =      -970.08987737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.16934801
  PAW double counting   =     15409.04781467   -14556.53545912
  entropy T*S    EENTRO =         0.01148088
  eigenvalues    EBANDS =      -259.23850877
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.14377359 eV

  energy without entropy =     -175.15525447  energy(sigma->0) =     -175.14760055


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




 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 -36.1945       2 -36.7878       3 -36.4713       4 -36.3196       5 -33.7895
       6 -34.3289       7 -33.8105       8 -33.5788       9 -34.7783      10 -34.6681
      11 -34.5044      12 -34.4825      13 -38.7414      14 -38.7421      15 -38.6854
      16 -38.8776
 
 
 
 E-fermi :   6.8134     XC(G=0): -12.6354     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8124      2.00000
      2     -24.7085      2.00000
      3     -24.6491      2.00000
      4     -24.4942      2.00000
      5     -24.3405      2.00000
      6     -24.2674      2.00000
      7     -24.2124      2.00000
      8     -24.1744      2.00000
      9     -24.0639      2.00000
     10     -23.9813      2.00000
     11     -23.9287      2.00000
     12     -23.4238      2.00000
     13      -1.3919      2.00000
     14       1.1507      2.00000
     15       1.3350      2.00000
     16       1.5529      2.00000
     17       1.6073      2.00000
     18       1.7409      2.00000
     19       1.9327      2.00000
     20       2.0677      2.00000
     21       2.1791      2.00000
     22       2.2339      2.00000
     23       2.2543      2.00000
     24       2.5630      2.00000
     25       2.7702      2.00000
     26       2.8088      2.00000
     27       2.8618      2.00000
     28       2.9737      2.00000
     29       3.1828      2.00000
     30       3.2697      2.00000
     31       3.3733      2.00000
     32       3.5284      2.00000
     33       3.5879      2.00000
     34       3.7023      2.00000
     35       3.7882      2.00000
     36       3.8205      2.00000
     37       3.9213      2.00000
     38       4.1674      2.00000
     39       4.2579      2.00000
     40       4.3530      2.00000
     41       4.4830      2.00000
     42       4.5187      2.00000
     43       4.6806      2.00000
     44       4.7844      2.00000
     45       4.8617      2.00000
     46       4.9810      2.00000
     47       5.1795      2.00000
     48       5.2382      2.00000
     49       5.4803      2.00000
     50       5.6059      2.00000
     51       5.6934      2.00000
     52       5.7390      2.00000
     53       5.9350      2.00000
     54       6.0417      2.00000
     55       6.1858      2.00000
     56       6.4384      2.00010
     57       6.9080      0.02840
     58       7.0312     -0.02848
     59       7.2274     -0.00001
     60       7.2952     -0.00000
     61       7.4559     -0.00000
     62       7.5743     -0.00000
     63       7.6600     -0.00000
     64       7.8490     -0.00000
     65       7.9811     -0.00000
     66       8.0621     -0.00000
     67       8.0705     -0.00000
     68       8.1939     -0.00000
     69       8.3986     -0.00000
     70       8.4701     -0.00000
     71       8.6595     -0.00000
     72       8.7146     -0.00000
     73       8.7859     -0.00000
     74       8.8328     -0.00000
     75       8.9436     -0.00000
     76       9.1743     -0.00000
     77       9.4452     -0.00000
     78       9.4820     -0.00000
     79       9.5242     -0.00000
     80       9.6328     -0.00000
     81       9.7390     -0.00000
     82       9.8351     -0.00000
     83      10.0131     -0.00000
     84      10.2344      0.00000
     85      10.3122      0.00000
     86      10.3312      0.00000
     87      10.4261      0.00000
     88      10.5592      0.00000
     89      10.6171      0.00000
     90      10.6676      0.00000
     91      10.8003      0.00000
     92      10.8935      0.00000
     93      11.0165      0.00000
     94      11.1699      0.00000
     95      11.3560      0.00000
     96      11.4901      0.00000
     97      11.6580      0.00000
     98      11.7624      0.00000
     99      12.0049      0.00000
    100      12.0599      0.00000
    101      12.3517      0.00000
    102      12.4787      0.00000
    103      12.6046      0.00000
    104      12.8704      0.00000
    105      13.2251      0.00000
    106      14.7683      0.00000
    107      15.2080      0.00000
    108      15.8846      0.00000
    109      16.1893      0.00000
    110      16.3199      0.00000
    111      16.5629      0.00000
    112      16.8909      0.00000
    113      17.2054      0.00000
    114      17.4612      0.00000
    115      17.7026      0.00000
    116      18.2374      0.00000
    117      18.2874      0.00000
    118      18.5085      0.00000
    119      18.8557      0.00000
    120      18.8675      0.00000
    121      19.1926      0.00000
    122      19.2358      0.00000
    123      19.5050      0.00000
    124      20.1579      0.00000
    125      20.2315      0.00000
    126      20.3545      0.00000
    127      20.4214      0.00000
    128      20.5247      0.00000
    129      20.5806      0.00000
    130      20.6037      0.00000
    131      20.7872      0.00000
    132      20.9355      0.00000
    133      21.1498      0.00000
    134      21.4804      0.00000
    135      21.6575      0.00000
    136      21.8427      0.00000
    137      21.9695      0.00000
    138      22.2071      0.00000
    139      22.4555      0.00000
    140      22.5808      0.00000
    141      22.7970      0.00000
    142      23.0011      0.00000
    143      23.0433      0.00000
    144      23.2423      0.00000
    145      23.4507      0.00000
    146      23.6018      0.00000
    147      23.7389      0.00000
    148      24.0091      0.00000
    149      24.2386      0.00000
    150      24.4474      0.00000
    151      24.6499      0.00000
    152      24.7247      0.00000
    153      24.9575      0.00000
    154      25.3111      0.00000
    155      25.4633      0.00000
    156      25.7290      0.00000
    157      25.7850      0.00000
    158      25.8871      0.00000
    159      26.1312      0.00000
    160      26.4390      0.00000
    161      26.6295      0.00000
    162      26.7478      0.00000
    163      27.0809      0.00000
    164      27.2195      0.00000
    165      27.2832      0.00000
    166      27.6059      0.00000
    167      27.9702      0.00000
    168      28.1795      0.00000
    169      28.2943      0.00000
    170      28.4502      0.00000
    171      28.5474      0.00000
    172      28.8776      0.00000
    173      29.0561      0.00000
    174      29.1187      0.00000
    175      29.2794      0.00000
    176      29.3369      0.00000
    177      29.5683      0.00000
    178      29.7711      0.00000
    179      29.9342      0.00000
    180      30.2825      0.00000
    181      30.3931      0.00000
    182      30.5959      0.00000
    183      30.6472      0.00000
    184      31.0110      0.00000
    185      31.2434      0.00000
    186      31.3391      0.00000
    187      31.6044      0.00000
    188      31.8625      0.00000
    189      32.1226      0.00000
    190      32.1708      0.00000
    191      32.4099      0.00000
    192      32.5107      0.00000
    193      32.6021      0.00000
    194      32.7097      0.00000
    195      32.9602      0.00000
    196      33.0429      0.00000
    197      33.2444      0.00000
    198      33.4719      0.00000
    199      33.7117      0.00000
    200      33.8239      0.00000
    201      33.8961      0.00000
    202      34.0252      0.00000
    203      34.0764      0.00000
    204      34.1678      0.00000
    205      34.3762      0.00000
    206      34.4847      0.00000
    207      34.5983      0.00000
    208      34.6224      0.00000
    209      34.8188      0.00000
    210      34.9474      0.00000
    211      34.9962      0.00000
    212      35.0810      0.00000
    213      35.2246      0.00000
    214      35.3014      0.00000
    215      35.7783      0.00000
    216      35.8247      0.00000
    217      35.9532      0.00000
    218      36.0674      0.00000
    219      36.3069      0.00000
    220      36.3226      0.00000
    221      36.6027      0.00000
    222      36.8472      0.00000
    223      36.9017      0.00000
    224      37.1654      0.00000
    225      37.2401      0.00000
    226      37.4478      0.00000
    227      37.5735      0.00000
    228      37.6931      0.00000
    229      37.8555      0.00000
    230      37.9901      0.00000
    231      38.0582      0.00000
    232      38.1808      0.00000
    233      38.3550      0.00000
    234      38.6151      0.00000
    235      38.7643      0.00000
    236      38.8300      0.00000
    237      38.9181      0.00000
    238      39.0162      0.00000
    239      39.1887      0.00000
    240      39.2718      0.00000
    241      39.3391      0.00000
    242      39.5511      0.00000
    243      39.6345      0.00000
    244      39.8579      0.00000
    245      39.9970      0.00000
    246      40.1439      0.00000
    247      40.1783      0.00000
    248      40.2587      0.00000
    249      40.4994      0.00000
    250      40.5709      0.00000
    251      40.7804      0.00000
    252      40.9703      0.00000
    253      41.1400      0.00000
    254      41.3412      0.00000
    255      41.3825      0.00000
    256      41.4457      0.00000
    257      41.4580      0.00000
    258      41.5331      0.00000
    259      41.5701      0.00000
    260      41.6205      0.00000
    261      41.6656      0.00000
    262      41.6891      0.00000
    263      41.7126      0.00000
    264      41.7531      0.00000
    265      41.7885      0.00000
    266      41.8137      0.00000
    267      41.8383      0.00000
    268      41.8582      0.00000
    269      41.9117      0.00000
    270      41.9135      0.00000
    271      41.9489      0.00000
    272      41.9722      0.00000
    273      42.0645      0.00000
    274      42.0819      0.00000
    275      42.1426      0.00000
    276      42.1657      0.00000
    277      42.1863      0.00000
    278      42.2002      0.00000
    279      42.2240      0.00000
    280      42.2345      0.00000
    281      42.3025      0.00000
    282      42.3251      0.00000
    283      42.3443      0.00000
    284      42.3777      0.00000
    285      42.4063      0.00000
    286      42.4770      0.00000
    287      42.4847      0.00000
    288      42.5596      0.00000
    289      42.6245      0.00000
    290      42.6870      0.00000
    291      42.7549      0.00000
    292      42.8788      0.00000
    293      43.1551      0.00000
    294      43.2622      0.00000
    295      43.3107      0.00000
    296      43.5789      0.00000
    297      43.7866      0.00000
    298      43.9385      0.00000
    299      44.1187      0.00000
    300      44.2874      0.00000
    301      44.4575      0.00000
    302      44.5512      0.00000
    303      44.6597      0.00000
    304      44.9118      0.00000
    305      44.9741      0.00000
    306      45.0712      0.00000
    307      45.2190      0.00000
    308      45.4137      0.00000
    309      45.6320      0.00000
    310      45.9310      0.00000
    311      45.9719      0.00000
    312      46.1419      0.00000
    313      46.3224      0.00000
    314      46.3905      0.00000
    315      46.5890      0.00000
    316      46.7174      0.00000
    317      46.8266      0.00000
    318      47.0708      0.00000
    319      47.1004      0.00000
    320      47.1856      0.00000
    321      47.2329      0.00000
    322      47.3679      0.00000
    323      47.4139      0.00000
    324      47.5286      0.00000
    325      47.5646      0.00000
    326      47.6125      0.00000
    327      47.6414      0.00000
    328      47.7279      0.00000
    329      47.7577      0.00000
    330      47.8246      0.00000
    331      47.8650      0.00000
    332      47.8914      0.00000
    333      47.9902      0.00000
    334      48.0718      0.00000
    335      48.0829      0.00000
    336      48.2706      0.00000
    337      48.3778      0.00000
    338      48.4103      0.00000
    339      48.6259      0.00000
    340      48.7453      0.00000
    341      48.8303      0.00000
    342      48.9108      0.00000
    343      49.1468      0.00000
    344      49.3478      0.00000
    345      49.4854      0.00000
    346      49.6502      0.00000
    347      49.8007      0.00000
    348      49.8984      0.00000
    349      50.1638      0.00000
    350      50.4273      0.00000
    351      50.4709      0.00000
    352      50.6593      0.00000
    353      50.8304      0.00000
    354      50.9863      0.00000
    355      51.1067      0.00000
    356      51.2346      0.00000
    357      51.2662      0.00000
    358      51.4702      0.00000
    359      51.8773      0.00000
    360      51.9152      0.00000
    361      52.1984      0.00000
    362      52.3087      0.00000
    363      52.4296      0.00000
    364      52.5307      0.00000
    365      52.5943      0.00000
    366      52.8218      0.00000
    367      52.9277      0.00000
    368      52.9773      0.00000
    369      53.2145      0.00000
    370      53.5052      0.00000
    371      53.5606      0.00000
    372      53.6880      0.00000
    373      53.8291      0.00000
    374      53.8830      0.00000
    375      53.9457      0.00000
    376      54.0490      0.00000
    377      54.3208      0.00000
    378      54.4563      0.00000
    379      54.5116      0.00000
    380      54.6719      0.00000
    381      54.7839      0.00000
    382      54.8311      0.00000
    383      54.9884      0.00000
    384      55.1439      0.00000
    385      55.2160      0.00000
    386      55.4242      0.00000
    387      55.5093      0.00000
    388      55.5792      0.00000
    389      55.7620      0.00000
    390      55.9421      0.00000
    391      56.1540      0.00000
    392      56.2965      0.00000
    393      56.3842      0.00000
    394      56.5385      0.00000
    395      56.6624      0.00000
    396      56.9118      0.00000
    397      57.0056      0.00000
    398      57.1341      0.00000
    399      57.3279      0.00000
    400      57.4352      0.00000
    401      57.5672      0.00000
    402      57.6145      0.00000
    403      57.8504      0.00000
    404      57.9987      0.00000
    405      58.1080      0.00000
    406      58.1649      0.00000
    407      58.3729      0.00000
    408      58.5162      0.00000
    409      58.6433      0.00000
    410      58.8173      0.00000
    411      58.8738      0.00000
    412      58.9807      0.00000
    413      59.1243      0.00000
    414      59.1865      0.00000
    415      59.2707      0.00000
    416      59.5408      0.00000
    417      59.5814      0.00000
    418      59.6817      0.00000
    419      59.7502      0.00000
    420      59.7954      0.00000
    421      60.0545      0.00000
    422      60.2618      0.00000
    423      60.3519      0.00000
    424      60.4399      0.00000
    425      60.7942      0.00000
    426      60.8870      0.00000
    427      60.9755      0.00000
    428      61.0257      0.00000
    429      61.1284      0.00000
    430      61.5288      0.00000
    431      61.5840      0.00000
    432      61.6638      0.00000
    433      61.8536      0.00000
    434      62.0393      0.00000
    435      62.0878      0.00000
    436      62.1767      0.00000
    437      62.2869      0.00000
    438      62.3690      0.00000
    439      62.5448      0.00000
    440      62.5589      0.00000
    441      62.5948      0.00000
    442      62.9993      0.00000
    443      63.1227      0.00000
    444      63.2127      0.00000
    445      63.2582      0.00000
    446      63.4895      0.00000
    447      63.5844      0.00000
    448      63.8261      0.00000
    449      63.8717      0.00000
    450      64.0224      0.00000
    451      64.1962      0.00000
    452      64.2666      0.00000
    453      64.3603      0.00000
    454      64.4609      0.00000
    455      64.5094      0.00000
    456      64.6018      0.00000
    457      64.7716      0.00000
    458      65.0028      0.00000
    459      65.0611      0.00000
    460      65.1430      0.00000
    461      65.3315      0.00000
    462      65.4067      0.00000
    463      65.4780      0.00000
    464      65.6131      0.00000
    465      65.8305      0.00000
    466      66.0579      0.00000
    467      66.2170      0.00000
    468      66.3009      0.00000
    469      66.4331      0.00000
    470      66.6383      0.00000
    471      66.7807      0.00000
    472      66.8699      0.00000
    473      66.9148      0.00000
    474      67.2800      0.00000
    475      67.4819      0.00000
    476      67.6074      0.00000
    477      67.8479      0.00000
    478      67.8839      0.00000
    479      68.2391      0.00000
    480      68.5802      0.00000
    481      68.6642      0.00000
    482      69.0084      0.00000
    483      69.1734      0.00000
    484      69.3608      0.00000
    485      69.5562      0.00000
    486      69.6435      0.00000
    487      69.7221      0.00000
    488      70.1502      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
 -7.139   0.003   0.012  -0.020  -0.002  -7.366   0.003   0.012
  0.003  -7.152  -0.012  -0.009   0.017   0.003  -7.379  -0.011
  0.012  -0.012  -7.170   0.006  -0.002   0.012  -0.011  -7.397
 -0.020  -0.009   0.006  -7.155   0.000  -0.020  -0.009   0.006
 -0.002   0.017  -0.002   0.000  -7.150  -0.002   0.017  -0.002
 -7.366   0.003   0.012  -0.020  -0.002  -7.582   0.003   0.012
  0.003  -7.379  -0.011  -0.009   0.017   0.003  -7.596  -0.011
  0.012  -0.011  -7.397   0.006  -0.002   0.012  -0.011  -7.613
 -0.020  -0.009   0.006  -7.382   0.001  -0.020  -0.009   0.005
 -0.002   0.017  -0.002   0.001  -7.377  -0.002   0.017  -0.002
  0.007   0.016   0.012  -0.001   0.000   0.008   0.016   0.012
  0.014   0.031   0.024  -0.001   0.001   0.015   0.031   0.025
 -0.043   0.103  -0.003  -0.009  -0.041  -0.043   0.104  -0.003
 -0.009   0.064   0.149  -0.066  -0.003  -0.009   0.065   0.150
  0.029  -0.009   0.017   0.098  -0.053   0.029  -0.009   0.017
 -0.057   0.137  -0.006  -0.011  -0.054  -0.057   0.137  -0.006
 -0.011   0.083   0.193  -0.084  -0.003  -0.011   0.084   0.195
  0.039  -0.011   0.023   0.130  -0.068   0.039  -0.011   0.023
 total augmentation occupancy for first ion, spin component:           1
  2.235  -0.209   0.039   0.345  -0.110  -3.349   0.215  -0.063  -0.428   0.095  -0.123  -0.007   0.104  -0.058  -0.060  -0.001
 -0.209   2.314  -0.281   0.596  -0.421   0.228  -3.390   0.288  -0.686   0.567  -0.123  -0.023  -0.188   0.025  -0.032  -0.012
  0.039  -0.281   2.470   0.091   0.028  -0.063   0.302  -3.529  -0.062  -0.042   0.080  -0.025   0.085  -0.006  -0.097  -0.013
  0.345   0.596   0.091   2.516  -0.411  -0.414  -0.682  -0.055  -3.567   0.536   0.184   0.004  -0.026   0.012  -0.174   0.005
 -0.110  -0.421   0.028  -0.411   2.417   0.106   0.558  -0.053   0.554  -3.507  -0.019   0.000  -0.014  -0.002   0.006   0.018
 -3.349   0.228  -0.063  -0.414   0.106   5.475  -0.263   0.003   0.479  -0.106   0.237   0.014  -0.068   0.056   0.067  -0.014
  0.215  -3.390   0.302  -0.682   0.558  -0.263   5.504  -0.207   0.696  -0.737   0.225   0.051   0.193  -0.042   0.044   0.041
 -0.063   0.288  -3.529  -0.055  -0.053   0.003  -0.207   5.559  -0.020   0.018  -0.216   0.050  -0.120   0.067   0.099   0.024
 -0.428  -0.686  -0.062  -3.567   0.554   0.479   0.696  -0.020   5.566  -0.738  -0.394  -0.013   0.042  -0.009   0.175  -0.014
  0.095   0.567  -0.042   0.536  -3.507  -0.106  -0.737   0.018  -0.738   5.451  -0.010   0.000  -0.007  -0.013  -0.042  -0.027
 -0.123  -0.123   0.080   0.184  -0.019   0.237   0.225  -0.216  -0.394  -0.010   1.974  -0.083   0.004  -0.025   0.037   0.010
 -0.007  -0.023  -0.025   0.004   0.000   0.014   0.051   0.050  -0.013   0.000  -0.083   0.006   0.001  -0.001   0.001   0.000
  0.104  -0.188   0.085  -0.026  -0.014  -0.068   0.193  -0.120   0.042  -0.007   0.004   0.001   0.278  -0.030  -0.007  -0.030
 -0.058   0.025  -0.006   0.012  -0.002   0.056  -0.042   0.067  -0.009  -0.013  -0.025  -0.001  -0.030   0.241   0.013   0.004
 -0.060  -0.032  -0.097  -0.174   0.006   0.067   0.044   0.099   0.175  -0.042   0.037   0.001  -0.007   0.013   0.274   0.003
 -0.001  -0.012  -0.013   0.005   0.018  -0.014   0.041   0.024  -0.014  -0.027   0.010   0.000  -0.030   0.004   0.003   0.005
  0.010  -0.032  -0.047   0.024   0.001  -0.016   0.065   0.090  -0.052  -0.002   0.021   0.001   0.003  -0.023  -0.002   0.001
  0.001   0.006   0.009  -0.008   0.019   0.003  -0.014  -0.009   0.033  -0.031  -0.018   0.000   0.003  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.399E+02 -.592E+02 0.545E+02   0.431E+02 0.569E+02 -.608E+02   -.239E+01 0.103E+01 0.375E+01   -.250E-02 0.102E-02 0.129E-02
   0.441E+02 -.590E+02 0.275E+02   -.440E+02 0.586E+02 -.278E+02   0.815E+00 0.117E+00 0.146E+01   0.873E-03 -.183E-02 0.803E-02
   0.330E+02 0.301E+02 -.413E+02   -.329E+02 -.297E+02 0.406E+02   0.867E-02 -.105E+01 -.168E+01   0.561E-02 0.186E-04 -.891E-03
   -.491E+01 0.715E+02 0.227E+02   0.571E+01 -.721E+02 -.218E+02   0.149E+01 -.258E-01 -.800E+00   0.236E-02 0.277E-02 -.396E-02
   0.678E+02 -.961E+02 -.654E+02   -.657E+02 0.955E+02 0.691E+02   -.178E+01 -.429E+00 -.672E+00   0.486E-02 0.228E-02 -.147E-01
   -.329E+02 0.290E+02 -.546E+02   0.337E+02 -.304E+02 0.542E+02   0.842E+00 0.125E+01 -.163E+00   -.678E-02 -.512E-02 0.239E-02
   0.306E+02 0.594E+01 0.922E+02   -.314E+02 -.510E+01 -.962E+02   0.279E+00 -.639E+00 0.162E+01   -.102E-01 0.715E-03 -.277E-02
   -.685E+02 0.137E+03 -.993E+02   0.656E+02 -.137E+03 0.104E+03   0.919E+00 -.817E+00 -.655E+00   0.355E-02 -.520E-03 -.118E-01
   0.201E+02 -.359E+02 -.229E+02   -.194E+02 0.353E+02 0.232E+02   -.943E-01 0.267E+00 -.378E+00   0.340E-02 0.649E-03 -.187E-03
   -.250E+02 0.494E+02 0.573E+02   0.251E+02 -.485E+02 -.576E+02   -.102E+01 0.555E+00 -.181E+01   -.748E-03 0.217E-02 0.341E-02
   0.312E+01 -.462E-01 0.437E+02   -.299E+01 -.777E+00 -.443E+02   -.612E+00 -.548E+00 -.121E+01   0.539E-02 -.177E-02 -.358E-03
   0.189E+02 0.440E+02 -.627E+00   -.189E+02 -.447E+02 0.883E+00   0.575E+00 0.181E+01 0.111E+01   0.281E-02 0.639E-03 0.422E-02
   -.622E+02 -.773E+02 -.547E+02   0.624E+02 0.780E+02 0.556E+02   0.282E+00 0.443E+00 0.468E+00   -.410E-02 -.802E-03 -.333E-02
   0.164E+02 -.315E+02 0.262E+02   -.178E+02 0.339E+02 -.219E+02   -.291E+00 -.237E+00 -.260E+01   -.676E-02 0.797E-04 0.213E-02
   0.118E+02 0.347E+02 -.428E+02   -.118E+02 -.352E+02 0.421E+02   0.105E+01 -.802E+00 -.106E+00   -.827E-03 -.270E-03 -.277E-02
   -.114E+02 -.444E+02 0.597E+02   0.936E+01 0.450E+02 -.592E+02   -.120E+01 0.888E+00 -.510E+00   0.366E-02 -.210E-02 0.597E-02
 -----------------------------------------------------------------------------------------------
   0.112E+01 -.180E+01 0.220E+01   -.711E-13 0.000E+00 0.711E-14   -.112E+01 0.181E+01 -.219E+01   0.644E-03 -.207E-02 -.133E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.70445      4.14941      6.39790         0.779702     -1.320053     -2.556155
      3.49471      3.05503      0.07938         0.844259     -0.338907      1.148812
      2.30340      1.34218      4.94667         0.114956     -0.701352     -2.360825
      2.94546      0.81290      2.31980         2.297582     -0.643389      0.114903
      3.28879      3.22770      3.24375         0.335759     -1.051474      2.936555
      5.46513      1.67266      5.13352         1.632096     -0.135988     -0.641821
      5.33434      1.82895      1.82777        -0.541169      0.206573     -2.345015
      0.54834      0.34456      2.95476        -1.942180     -0.492936      4.126458
      1.75821      4.42258      5.18762         0.636283     -0.360483     -0.131586
      0.56154      6.36211      0.22896        -0.920803      1.465902     -2.130358
      1.92567      4.86825      1.98782        -0.473701     -1.373027     -1.789040
      3.51087      6.27608      6.43429         0.588148      1.154306      1.367877
      6.39525      3.55003      3.42713         0.470694      1.108402      1.355370
      5.09532      4.97452      1.88426        -1.723986      2.186667      1.727441
      4.29969      5.76400      4.18759         1.102999     -1.259899     -0.837398
      1.38923      2.33342      0.96412        -3.197748      1.562331      0.012809
 -----------------------------------------------------------------------------------
    total drift:                                0.002891      0.006672     -0.001973


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.14377359 eV

  energy  without entropy=     -175.15525447  energy(sigma->0) =     -175.14760055
 
 d Force = 0.2307854E-01[ 0.723E-02, 0.389E-01]  d Energy = 0.2309823E-01-0.197E-04
 d Force = 0.3821989E+01[ 0.367E+01, 0.398E+01]  d Ewald  = 0.3821982E+01 0.677E-05


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9958

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.143774  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.429297 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= 1.984 BETA=-0.991
     LOOP+:  cpu time    4.03: real time    4.05


----------------------------------------- Iteration   45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.27: 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  :  1568
 total energy-change (2. order) :-0.2664533E-01  (-0.1453653E-03)
 number of electron     111.9999993 magnetization 
 augmentation part       25.2951183 magnetization 

 Broyden mixing:
  rms(total) = 0.63543E-02    rms(broyden)= 0.63483E-02
  rms(prec ) = 0.11191E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6511.35588097
  -Hartree energ DENC   =      -966.42799992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.19209459
  PAW double counting   =     15396.54766954   -14544.01629146
  entropy T*S    EENTRO =         0.01056859
  eigenvalues    EBANDS =      -259.06751981
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.17041816 eV

  energy without entropy =     -175.18098674  energy(sigma->0) =     -175.17394102


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




----------------------------------------- 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    0.38: 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) :-0.4308001E-03  (-0.4700262E-03)
 number of electron     111.9999993 magnetization 
 augmentation part       25.2946170 magnetization 

 Broyden mixing:
  rms(total) = 0.55507E-02    rms(broyden)= 0.55445E-02
  rms(prec ) = 0.12211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5982
  0.5982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6511.35588097
  -Hartree energ DENC   =      -966.46014356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.19054556
  PAW double counting   =     15396.23201298   -14543.70037293
  entropy T*S    EENTRO =         0.01073199
  eigenvalues    EBANDS =      -259.03778137
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.17084896 eV

  energy without entropy =     -175.18158095  energy(sigma->0) =     -175.17442629


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




----------------------------------------- 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  :   869
 total energy-change (2. order) : 0.5420216E-04  (-0.1059925E-04)
 number of electron     111.9999993 magnetization 
 augmentation part       25.2946170 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6511.35588097
  -Hartree energ DENC   =      -966.43617688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.19153491
  PAW double counting   =     15396.00992404   -14543.47975313
  entropy T*S    EENTRO =         0.01070548
  eigenvalues    EBANDS =      -259.05920885
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.17079475 eV

  energy without entropy =     -175.18150023  energy(sigma->0) =     -175.17436325


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




 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 -36.1919       2 -36.7850       3 -36.4696       4 -36.3172       5 -33.8028
       6 -34.3289       7 -33.8216       8 -33.5780       9 -34.7570      10 -34.6636
      11 -34.5043      12 -34.4712      13 -38.7423      14 -38.7463      15 -38.6731
      16 -38.8789
 
 
 
 E-fermi :   6.8138     XC(G=0): -12.6360     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8032      2.00000
      2     -24.7087      2.00000
      3     -24.6510      2.00000
      4     -24.4975      2.00000
      5     -24.3471      2.00000
      6     -24.2758      2.00000
      7     -24.2152      2.00000
      8     -24.1837      2.00000
      9     -24.0673      2.00000
     10     -23.9860      2.00000
     11     -23.9309      2.00000
     12     -23.4402      2.00000
     13      -1.3925      2.00000
     14       1.1544      2.00000
     15       1.3429      2.00000
     16       1.5553      2.00000
     17       1.6171      2.00000
     18       1.7489      2.00000
     19       1.9441      2.00000
     20       2.0777      2.00000
     21       2.1909      2.00000
     22       2.2409      2.00000
     23       2.2637      2.00000
     24       2.5767      2.00000
     25       2.7827      2.00000
     26       2.8053      2.00000
     27       2.8523      2.00000
     28       2.9900      2.00000
     29       3.1777      2.00000
     30       3.2730      2.00000
     31       3.3869      2.00000
     32       3.5224      2.00000
     33       3.5889      2.00000
     34       3.7041      2.00000
     35       3.7845      2.00000
     36       3.8134      2.00000
     37       3.9371      2.00000
     38       4.1667      2.00000
     39       4.2507      2.00000
     40       4.3546      2.00000
     41       4.4822      2.00000
     42       4.5179      2.00000
     43       4.6797      2.00000
     44       4.7654      2.00000
     45       4.8574      2.00000
     46       4.9963      2.00000
     47       5.1804      2.00000
     48       5.2457      2.00000
     49       5.4782      2.00000
     50       5.6008      2.00000
     51       5.7021      2.00000
     52       5.7446      2.00000
     53       5.9393      2.00000
     54       6.0358      2.00000
     55       6.2008      2.00000
     56       6.4418      2.00012
     57       6.9097      0.02224
     58       7.0420     -0.02233
     59       7.2235     -0.00002
     60       7.2741     -0.00000
     61       7.4570     -0.00000
     62       7.5700     -0.00000
     63       7.6408     -0.00000
     64       7.8452     -0.00000
     65       7.9866     -0.00000
     66       8.0498     -0.00000
     67       8.0767     -0.00000
     68       8.1922     -0.00000
     69       8.4064     -0.00000
     70       8.4653     -0.00000
     71       8.6633     -0.00000
     72       8.7170     -0.00000
     73       8.7740     -0.00000
     74       8.8287     -0.00000
     75       8.9454     -0.00000
     76       9.1770     -0.00000
     77       9.4451     -0.00000
     78       9.4747     -0.00000
     79       9.5265     -0.00000
     80       9.6348     -0.00000
     81       9.7439     -0.00000
     82       9.8319     -0.00000
     83      10.0012     -0.00000
     84      10.2215      0.00000
     85      10.3100      0.00000
     86      10.3377      0.00000
     87      10.4190      0.00000
     88      10.5505      0.00000
     89      10.6310      0.00000
     90      10.6755      0.00000
     91      10.7877      0.00000
     92      10.8699      0.00000
     93      11.0166      0.00000
     94      11.1767      0.00000
     95      11.3521      0.00000
     96      11.4693      0.00000
     97      11.6615      0.00000
     98      11.7645      0.00000
     99      11.9976      0.00000
    100      12.0688      0.00000
    101      12.3593      0.00000
    102      12.4832      0.00000
    103      12.6149      0.00000
    104      12.8723      0.00000
    105      13.2327      0.00000
    106      14.7655      0.00000
    107      15.1798      0.00000
    108      15.9019      0.00000
    109      16.1959      0.00000
    110      16.2961      0.00000
    111      16.5749      0.00000
    112      16.9117      0.00000
    113      17.2152      0.00000
    114      17.4608      0.00000
    115      17.7171      0.00000
    116      18.2455      0.00000
    117      18.3049      0.00000
    118      18.5216      0.00000
    119      18.8412      0.00000
    120      18.8740      0.00000
    121      19.1929      0.00000
    122      19.2217      0.00000
    123      19.5269      0.00000
    124      20.1569      0.00000
    125      20.2558      0.00000
    126      20.3589      0.00000
    127      20.4311      0.00000
    128      20.5240      0.00000
    129      20.5922      0.00000
    130      20.6038      0.00000
    131      20.7736      0.00000
    132      20.9130      0.00000
    133      21.1451      0.00000
    134      21.4738      0.00000
    135      21.6624      0.00000
    136      21.8306      0.00000
    137      21.9721      0.00000
    138      22.2153      0.00000
    139      22.4520      0.00000
    140      22.5833      0.00000
    141      22.7963      0.00000
    142      22.9781      0.00000
    143      23.0383      0.00000
    144      23.2456      0.00000
    145      23.4558      0.00000
    146      23.5988      0.00000
    147      23.7648      0.00000
    148      24.0262      0.00000
    149      24.2493      0.00000
    150      24.4020      0.00000
    151      24.6563      0.00000
    152      24.7331      0.00000
    153      24.9671      0.00000
    154      25.3066      0.00000
    155      25.4791      0.00000
    156      25.7265      0.00000
    157      25.7979      0.00000
    158      25.8835      0.00000
    159      26.1333      0.00000
    160      26.4364      0.00000
    161      26.6384      0.00000
    162      26.7488      0.00000
    163      27.0721      0.00000
    164      27.2290      0.00000
    165      27.2524      0.00000
    166      27.6026      0.00000
    167      27.9490      0.00000
    168      28.1795      0.00000
    169      28.2880      0.00000
    170      28.4462      0.00000
    171      28.5580      0.00000
    172      28.8901      0.00000
    173      29.0294      0.00000
    174      29.1396      0.00000
    175      29.2822      0.00000
    176      29.3482      0.00000
    177      29.5525      0.00000
    178      29.7943      0.00000
    179      29.9407      0.00000
    180      30.2675      0.00000
    181      30.3764      0.00000
    182      30.5757      0.00000
    183      30.6501      0.00000
    184      31.0118      0.00000
    185      31.2531      0.00000
    186      31.3547      0.00000
    187      31.6130      0.00000
    188      31.8688      0.00000
    189      32.1063      0.00000
    190      32.1538      0.00000
    191      32.3907      0.00000
    192      32.5023      0.00000
    193      32.6223      0.00000
    194      32.7083      0.00000
    195      32.9441      0.00000
    196      33.0537      0.00000
    197      33.2180      0.00000
    198      33.4877      0.00000
    199      33.6993      0.00000
    200      33.8364      0.00000
    201      33.9026      0.00000
    202      34.0180      0.00000
    203      34.0800      0.00000
    204      34.1732      0.00000
    205      34.3844      0.00000
    206      34.4876      0.00000
    207      34.5996      0.00000
    208      34.6249      0.00000
    209      34.8117      0.00000
    210      34.9463      0.00000
    211      34.9878      0.00000
    212      35.1069      0.00000
    213      35.2082      0.00000
    214      35.3062      0.00000
    215      35.7762      0.00000
    216      35.8264      0.00000
    217      35.9314      0.00000
    218      36.0386      0.00000
    219      36.3050      0.00000
    220      36.3189      0.00000
    221      36.6024      0.00000
    222      36.8609      0.00000
    223      36.8819      0.00000
    224      37.1682      0.00000
    225      37.2409      0.00000
    226      37.4460      0.00000
    227      37.5647      0.00000
    228      37.6930      0.00000
    229      37.8639      0.00000
    230      37.9966      0.00000
    231      38.0334      0.00000
    232      38.1856      0.00000
    233      38.3343      0.00000
    234      38.6003      0.00000
    235      38.7780      0.00000
    236      38.8249      0.00000
    237      38.9377      0.00000
    238      39.0255      0.00000
    239      39.2186      0.00000
    240      39.2895      0.00000
    241      39.3540      0.00000
    242      39.5453      0.00000
    243      39.6335      0.00000
    244      39.8542      0.00000
    245      40.0009      0.00000
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    247      40.1897      0.00000
    248      40.2577      0.00000
    249      40.4735      0.00000
    250      40.5533      0.00000
    251      40.7645      0.00000
    252      40.9812      0.00000
    253      41.1398      0.00000
    254      41.3447      0.00000
    255      41.3736      0.00000
    256      41.4415      0.00000
    257      41.4607      0.00000
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    260      41.6298      0.00000
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    262      41.6810      0.00000
    263      41.7121      0.00000
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    265      41.7905      0.00000
    266      41.8113      0.00000
    267      41.8384      0.00000
    268      41.8614      0.00000
    269      41.9099      0.00000
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    271      41.9511      0.00000
    272      41.9707      0.00000
    273      42.0632      0.00000
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    275      42.1478      0.00000
    276      42.1622      0.00000
    277      42.1847      0.00000
    278      42.2085      0.00000
    279      42.2211      0.00000
    280      42.2397      0.00000
    281      42.3100      0.00000
    282      42.3287      0.00000
    283      42.3539      0.00000
    284      42.3784      0.00000
    285      42.4087      0.00000
    286      42.4769      0.00000
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    288      42.5685      0.00000
    289      42.6268      0.00000
    290      42.6846      0.00000
    291      42.7701      0.00000
    292      42.8793      0.00000
    293      43.1756      0.00000
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    295      43.3066      0.00000
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    299      44.1280      0.00000
    300      44.2871      0.00000
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    307      45.2311      0.00000
    308      45.3900      0.00000
    309      45.6448      0.00000
    310      45.9178      0.00000
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    312      46.1436      0.00000
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    316      46.7236      0.00000
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    318      47.0675      0.00000
    319      47.0999      0.00000
    320      47.1890      0.00000
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    323      47.4097      0.00000
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    336      48.2485      0.00000
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    338      48.3929      0.00000
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    479      68.2217      0.00000
    480      68.5942      0.00000
    481      68.6588      0.00000
    482      69.0293      0.00000
    483      69.1872      0.00000
    484      69.3168      0.00000
    485      69.5952      0.00000
    486      69.6377      0.00000
    487      69.7368      0.00000
    488      70.1210      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
 -7.138   0.002   0.012  -0.019  -0.002  -7.365   0.002   0.012
  0.002  -7.150  -0.010  -0.009   0.016   0.002  -7.377  -0.010
  0.012  -0.010  -7.168   0.004  -0.002   0.012  -0.010  -7.394
 -0.019  -0.009   0.004  -7.153  -0.001  -0.019  -0.009   0.004
 -0.002   0.016  -0.002  -0.001  -7.150  -0.002   0.016  -0.002
 -7.365   0.002   0.012  -0.019  -0.002  -7.582   0.002   0.012
  0.002  -7.377  -0.010  -0.009   0.016   0.002  -7.594  -0.010
  0.012  -0.010  -7.394   0.004  -0.002   0.012  -0.010  -7.611
 -0.019  -0.009   0.004  -7.380  -0.001  -0.019  -0.009   0.004
 -0.002   0.016  -0.002  -0.001  -7.377  -0.002   0.016  -0.002
  0.008   0.015   0.011   0.000   0.001   0.008   0.015   0.011
  0.015   0.028   0.022   0.002   0.001   0.015   0.029   0.023
 -0.041   0.097  -0.002  -0.008  -0.038  -0.041   0.097  -0.002
 -0.008   0.060   0.140  -0.062  -0.003  -0.009   0.061   0.141
  0.026  -0.008   0.017   0.092  -0.051   0.026  -0.009   0.017
 -0.055   0.128  -0.005  -0.010  -0.051  -0.055   0.128  -0.005
 -0.010   0.077   0.181  -0.080  -0.003  -0.011   0.078   0.183
  0.036  -0.010   0.023   0.122  -0.066   0.036  -0.011   0.023
 total augmentation occupancy for first ion, spin component:           1
  2.241  -0.204   0.024   0.352  -0.115  -3.356   0.205  -0.042  -0.434   0.102  -0.115  -0.008   0.104  -0.056  -0.061  -0.001
 -0.204   2.306  -0.245   0.579  -0.413   0.217  -3.380   0.239  -0.662   0.555  -0.137  -0.020  -0.184   0.020  -0.030  -0.010
  0.024  -0.245   2.480   0.063   0.027  -0.044   0.255  -3.540  -0.026  -0.039   0.065  -0.022   0.082  -0.006  -0.094  -0.013
  0.352   0.579   0.063   2.506  -0.395  -0.420  -0.657  -0.020  -3.554   0.512   0.185   0.003  -0.024   0.018  -0.170   0.005
 -0.115  -0.413   0.027  -0.395   2.416   0.113   0.546  -0.050   0.529  -3.506  -0.019  -0.000  -0.018  -0.002   0.005   0.018
 -3.356   0.217  -0.044  -0.420   0.113   5.484  -0.249  -0.025   0.480  -0.113   0.229   0.015  -0.068   0.052   0.068  -0.013
  0.205  -3.380   0.255  -0.657   0.546  -0.249   5.489  -0.147   0.665  -0.727   0.245   0.046   0.189  -0.033   0.041   0.037
 -0.042   0.239  -3.540  -0.020  -0.050  -0.025  -0.147   5.567  -0.064   0.013  -0.200   0.045  -0.112   0.070   0.094   0.023
 -0.434  -0.662  -0.026  -3.554   0.529   0.480   0.665  -0.064   5.548  -0.708  -0.399  -0.009   0.038  -0.018   0.171  -0.013
  0.102   0.555  -0.039   0.512  -3.506  -0.113  -0.727   0.013  -0.708   5.449  -0.007   0.000  -0.003  -0.013  -0.040  -0.026
 -0.115  -0.137   0.065   0.185  -0.019   0.229   0.245  -0.200  -0.399  -0.007   1.987  -0.083   0.005  -0.024   0.037   0.009
 -0.008  -0.020  -0.022   0.003  -0.000   0.015   0.046   0.045  -0.009   0.000  -0.083   0.006   0.001  -0.001   0.001   0.000
  0.104  -0.184   0.082  -0.024  -0.018  -0.068   0.189  -0.112   0.038  -0.003   0.005   0.001   0.278  -0.028  -0.008  -0.030
 -0.056   0.020  -0.006   0.018  -0.002   0.052  -0.033   0.070  -0.018  -0.013  -0.024  -0.001  -0.028   0.243   0.012   0.004
 -0.061  -0.030  -0.094  -0.170   0.005   0.068   0.041   0.094   0.171  -0.040   0.037   0.001  -0.008   0.012   0.274   0.003
 -0.001  -0.010  -0.013   0.005   0.018  -0.013   0.037   0.023  -0.013  -0.026   0.009   0.000  -0.030   0.004   0.003   0.004
  0.010  -0.030  -0.045   0.023   0.001  -0.015   0.061   0.083  -0.048  -0.002   0.020   0.001   0.003  -0.023  -0.002   0.001
  0.002   0.005   0.009  -0.006   0.018   0.001  -0.013  -0.008   0.030  -0.030  -0.018   0.000   0.003  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.400E+02 -.598E+02 0.515E+02   0.431E+02 0.576E+02 -.573E+02   -.241E+01 0.967E+00 0.357E+01   -.535E-03 0.926E-02 0.122E-01
   0.458E+02 -.580E+02 0.242E+02   -.460E+02 0.575E+02 -.244E+02   0.845E+00 0.882E-01 0.153E+01   0.607E-02 0.172E-01 0.169E-01
   0.323E+02 0.287E+02 -.413E+02   -.322E+02 -.282E+02 0.405E+02   0.686E-01 -.103E+01 -.167E+01   0.154E-02 -.404E-02 -.204E-02
   -.559E+01 0.694E+02 0.239E+02   0.645E+01 -.699E+02 -.230E+02   0.148E+01 -.159E-01 -.827E+00   0.677E-03 -.580E-02 -.915E-02
   0.696E+02 -.943E+02 -.620E+02   -.676E+02 0.935E+02 0.655E+02   -.178E+01 -.396E+00 -.641E+00   0.627E-02 0.238E-01 -.295E-01
   -.336E+02 0.305E+02 -.544E+02   0.344E+02 -.320E+02 0.538E+02   0.782E+00 0.124E+01 -.133E+00   -.102E-02 0.588E-02 0.578E-02
   0.307E+02 0.655E+01 0.922E+02   -.314E+02 -.583E+01 -.961E+02   0.213E+00 -.575E+00 0.150E+01   0.219E-02 0.173E-02 -.630E-02
   -.672E+02 0.134E+03 -.979E+02   0.641E+02 -.134E+03 0.103E+03   0.109E+01 -.920E+00 -.641E+00   -.106E-02 -.215E-01 -.380E-01
   0.207E+02 -.352E+02 -.231E+02   -.200E+02 0.346E+02 0.234E+02   -.119E+00 0.280E+00 -.457E+00   -.235E-02 0.473E-02 0.322E-02
   -.245E+02 0.485E+02 0.565E+02   0.246E+02 -.475E+02 -.568E+02   -.107E+01 0.616E+00 -.181E+01   -.391E-02 -.144E-01 0.147E-01
   0.172E+01 0.175E+01 0.442E+02   -.150E+01 -.268E+01 -.447E+02   -.450E+00 -.589E+00 -.120E+01   -.165E-02 0.240E-02 -.240E-02
   0.188E+02 0.426E+02 -.339E+01   -.189E+02 -.432E+02 0.392E+01   0.580E+00 0.190E+01 0.127E+01   0.409E-02 -.132E-01 0.120E-01
   -.628E+02 -.760E+02 -.535E+02   0.630E+02 0.766E+02 0.543E+02   0.264E+00 0.448E+00 0.496E+00   -.335E-02 0.124E-01 -.128E-01
   0.172E+02 -.299E+02 0.277E+02   -.186E+02 0.322E+02 -.237E+02   -.379E+00 -.317E+00 -.239E+01   0.243E-02 -.255E-02 -.809E-02
   0.113E+02 0.339E+02 -.415E+02   -.111E+02 -.344E+02 0.405E+02   0.106E+01 -.802E+00 -.842E-01   0.489E-02 -.133E-01 -.707E-02
   -.135E+02 -.447E+02 0.589E+02   0.117E+02 0.453E+02 -.585E+02   -.114E+01 0.898E+00 -.518E+00   -.401E-02 0.748E-02 0.126E-01
 -----------------------------------------------------------------------------------------------
   0.956E+00 -.181E+01 0.204E+01   -.249E-13 0.995E-13 -.639E-13   -.964E+00 0.181E+01 -.201E+01   0.103E-01 0.101E-01 -.380E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.71002      4.14542      6.38498         0.623915     -1.182636     -2.262174
      3.50279      3.05577      0.07140         0.628496     -0.452108      1.344840
      2.29728      1.33639      4.94979         0.167441     -0.535006     -2.402040
      2.94193      0.80862      2.32145         2.348981     -0.494777      0.026361
      3.29693      3.23585      3.25336         0.206096     -1.144847      2.797500
      5.46638      1.67565      5.13809         1.626831     -0.230728     -0.706018
      5.32737      1.82984      1.83421        -0.446164      0.140037     -2.403114
      0.55136      0.34162      2.95855        -2.040036     -0.428074      4.094456
      1.76203      4.42018      5.19063         0.583845     -0.356366     -0.223760
      0.56556      6.35911      0.22961        -0.997362      1.577062     -2.126999
      1.91777      4.86853      1.98828        -0.226485     -1.518842     -1.767655
      3.51084      6.26430      6.41966         0.558907      1.262649      1.809218
      6.39444      3.55544      3.42683         0.441530      1.100624      1.352484
      5.09901      4.98472      1.88230        -1.714212      1.985328      1.619260
      4.29855      5.76807      4.19045         1.217674     -1.299596     -1.088261
      1.38277      2.33277      0.97008        -2.977459      1.583636     -0.070207
 -----------------------------------------------------------------------------------
    total drift:                                0.001999      0.006355     -0.006109


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.17079475 eV

  energy  without entropy=     -175.18150023  energy(sigma->0) =     -175.17436325
 
 d Force = 0.2702457E-01[ 0.110E-01, 0.430E-01]  d Energy = 0.2702116E-01 0.341E-05
 d Force = 0.3854904E+01[ 0.369E+01, 0.402E+01]  d Ewald  = 0.3854875E+01 0.296E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9951

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.170795  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.456318 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=-0.990
     LOOP+:  cpu time    3.38: real time    3.39


----------------------------------------- Iteration   46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: 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    1.33

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2981944E-01  (-0.7657327E-04)
 number of electron     111.9999988 magnetization 
 augmentation part       25.2911751 magnetization 

 Broyden mixing:
  rms(total) = 0.46599E-02    rms(broyden)= 0.46553E-02
  rms(prec ) = 0.73501E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.19058794
  -Hartree energ DENC   =      -962.81632786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.21527015
  PAW double counting   =     15380.86458290   -14528.31821080
  entropy T*S    EENTRO =         0.00984093
  eigenvalues    EBANDS =      -258.86582593
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.20066839 eV

  energy without entropy =     -175.21050932  energy(sigma->0) =     -175.20394870


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




----------------------------------------- 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    0.38: 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) :-0.2604734E-03  (-0.2875690E-03)
 number of electron     111.9999988 magnetization 
 augmentation part       25.2914324 magnetization 

 Broyden mixing:
  rms(total) = 0.46543E-02    rms(broyden)= 0.46506E-02
  rms(prec ) = 0.92086E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5165
  0.5165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.19058794
  -Hartree energ DENC   =      -962.79428078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.21611562
  PAW double counting   =     15380.93435750   -14528.39073939
  entropy T*S    EENTRO =         0.00989395
  eigenvalues    EBANDS =      -258.88458705
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.20092887 eV

  energy without entropy =     -175.21082282  energy(sigma->0) =     -175.20422685


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




----------------------------------------- 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  :   858
 total energy-change (2. order) : 0.2102631E-04  (-0.8082523E-05)
 number of electron     111.9999988 magnetization 
 augmentation part       25.2914324 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.19058794
  -Hartree energ DENC   =      -962.81171588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.21510488
  PAW double counting   =     15380.97820680   -14528.43364664
  entropy T*S    EENTRO =         0.00987797
  eigenvalues    EBANDS =      -258.86906773
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.20090784 eV

  energy without entropy =     -175.21078581  energy(sigma->0) =     -175.20420050


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




 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 -36.1944       2 -36.7825       3 -36.4649       4 -36.3150       5 -33.8165
       6 -34.3248       7 -33.8323       8 -33.5803       9 -34.7342      10 -34.6605
      11 -34.5062      12 -34.4597      13 -38.7443      14 -38.7525      15 -38.6617
      16 -38.8796
 
 
 
 E-fermi :   6.8131     XC(G=0): -12.6367     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7933      2.00000
      2     -24.7067      2.00000
      3     -24.6491      2.00000
      4     -24.4986      2.00000
      5     -24.3524      2.00000
      6     -24.2847      2.00000
      7     -24.2193      2.00000
      8     -24.1931      2.00000
      9     -24.0708      2.00000
     10     -23.9910      2.00000
     11     -23.9351      2.00000
     12     -23.4587      2.00000
     13      -1.3933      2.00000
     14       1.1576      2.00000
     15       1.3505      2.00000
     16       1.5571      2.00000
     17       1.6278      2.00000
     18       1.7564      2.00000
     19       1.9546      2.00000
     20       2.0880      2.00000
     21       2.2029      2.00000
     22       2.2469      2.00000
     23       2.2746      2.00000
     24       2.5917      2.00000
     25       2.7901      2.00000
     26       2.8069      2.00000
     27       2.8427      2.00000
     28       3.0057      2.00000
     29       3.1712      2.00000
     30       3.2769      2.00000
     31       3.4007      2.00000
     32       3.5167      2.00000
     33       3.5906      2.00000
     34       3.7050      2.00000
     35       3.7796      2.00000
     36       3.8084      2.00000
     37       3.9537      2.00000
     38       4.1659      2.00000
     39       4.2440      2.00000
     40       4.3538      2.00000
     41       4.4807      2.00000
     42       4.5183      2.00000
     43       4.6803      2.00000
     44       4.7462      2.00000
     45       4.8521      2.00000
     46       5.0118      2.00000
     47       5.1825      2.00000
     48       5.2529      2.00000
     49       5.4756      2.00000
     50       5.5953      2.00000
     51       5.7120      2.00000
     52       5.7497      2.00000
     53       5.9453      2.00000
     54       6.0313      2.00000
     55       6.2162      2.00000
     56       6.4426      2.00013
     57       6.9105      0.01617
     58       7.0538     -0.01626
     59       7.2137     -0.00003
     60       7.2583     -0.00000
     61       7.4566     -0.00000
     62       7.5664     -0.00000
     63       7.6220     -0.00000
     64       7.8391     -0.00000
     65       7.9918     -0.00000
     66       8.0357     -0.00000
     67       8.0844     -0.00000
     68       8.1895     -0.00000
     69       8.4129     -0.00000
     70       8.4582     -0.00000
     71       8.6699     -0.00000
     72       8.7176     -0.00000
     73       8.7600     -0.00000
     74       8.8278     -0.00000
     75       8.9481     -0.00000
     76       9.1796     -0.00000
     77       9.4445     -0.00000
     78       9.4668     -0.00000
     79       9.5279     -0.00000
     80       9.6360     -0.00000
     81       9.7508     -0.00000
     82       9.8301     -0.00000
     83       9.9935     -0.00000
     84      10.2098      0.00000
     85      10.3022      0.00000
     86      10.3455      0.00000
     87      10.4150      0.00000
     88      10.5414      0.00000
     89      10.6410      0.00000
     90      10.6849      0.00000
     91      10.7747      0.00000
     92      10.8455      0.00000
     93      11.0153      0.00000
     94      11.1857      0.00000
     95      11.3458      0.00000
     96      11.4458      0.00000
     97      11.6656      0.00000
     98      11.7662      0.00000
     99      11.9881      0.00000
    100      12.0771      0.00000
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    488      70.0229      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
 -7.139   0.000   0.012  -0.018  -0.002  -7.366   0.001   0.012
  0.000  -7.150  -0.009  -0.010   0.015   0.001  -7.376  -0.009
  0.012  -0.009  -7.166   0.003  -0.002   0.012  -0.009  -7.393
 -0.018  -0.010   0.003  -7.153  -0.002  -0.018  -0.010   0.003
 -0.002   0.015  -0.002  -0.002  -7.152  -0.002   0.014  -0.002
 -7.366   0.001   0.012  -0.018  -0.002  -7.583   0.001   0.011
  0.001  -7.376  -0.009  -0.010   0.014   0.001  -7.593  -0.009
  0.012  -0.009  -7.393   0.003  -0.002   0.011  -0.009  -7.609
 -0.018  -0.010   0.003  -7.380  -0.002  -0.018  -0.010   0.003
 -0.002   0.014  -0.002  -0.002  -7.379  -0.002   0.014  -0.002
  0.008   0.013   0.010   0.001   0.001   0.008   0.014   0.010
  0.015   0.026   0.020   0.004   0.001   0.016   0.027   0.021
 -0.040   0.090  -0.002  -0.008  -0.035  -0.040   0.090  -0.001
 -0.008   0.055   0.130  -0.059  -0.002  -0.008   0.056   0.131
  0.023  -0.008   0.017   0.085  -0.049   0.023  -0.008   0.017
 -0.052   0.119  -0.004  -0.009  -0.047  -0.052   0.119  -0.003
 -0.009   0.071   0.169  -0.075  -0.003  -0.010   0.072   0.170
  0.031  -0.009   0.023   0.113  -0.063   0.031  -0.010   0.023
 total augmentation occupancy for first ion, spin component:           1
  2.253  -0.197   0.009   0.359  -0.122  -3.371   0.194  -0.021  -0.438   0.110  -0.109  -0.008   0.104  -0.053  -0.061  -0.002
 -0.197   2.303  -0.208   0.559  -0.404   0.206  -3.377   0.190  -0.636   0.543  -0.152  -0.018  -0.179   0.016  -0.027  -0.008
  0.009  -0.208   2.491   0.036   0.027  -0.023   0.206  -3.552   0.010  -0.037   0.050  -0.020   0.078  -0.005  -0.091  -0.013
  0.359   0.559   0.036   2.496  -0.377  -0.424  -0.632   0.015  -3.544   0.485   0.186   0.001  -0.022   0.024  -0.165   0.005
 -0.122  -0.404   0.027  -0.377   2.419   0.121   0.534  -0.047   0.502  -3.511  -0.018  -0.001  -0.022  -0.001   0.003   0.017
 -3.371   0.206  -0.023  -0.424   0.121   5.502  -0.234  -0.054   0.480  -0.121   0.220   0.016  -0.067   0.049   0.067  -0.012
  0.194  -3.377   0.206  -0.632   0.534  -0.234   5.481  -0.087   0.633  -0.715   0.265   0.042   0.185  -0.025   0.037   0.033
 -0.021   0.190  -3.552   0.015  -0.047  -0.054  -0.087   5.576  -0.108   0.009  -0.184   0.040  -0.104   0.073   0.088   0.023
 -0.438  -0.636   0.010  -3.544   0.502   0.480   0.633  -0.108   5.531  -0.674  -0.404  -0.006   0.033  -0.026   0.167  -0.012
  0.110   0.543  -0.037   0.485  -3.511  -0.121  -0.715   0.009  -0.674   5.455  -0.004   0.001   0.002  -0.013  -0.039  -0.025
 -0.109  -0.152   0.050   0.186  -0.018   0.220   0.265  -0.184  -0.404  -0.004   2.000  -0.083   0.005  -0.024   0.038   0.009
 -0.008  -0.018  -0.020   0.001  -0.001   0.016   0.042   0.040  -0.006   0.001  -0.083   0.006   0.001  -0.001   0.001   0.000
  0.104  -0.179   0.078  -0.022  -0.022  -0.067   0.185  -0.104   0.033   0.002   0.005   0.001   0.277  -0.027  -0.008  -0.030
 -0.053   0.016  -0.005   0.024  -0.001   0.049  -0.025   0.073  -0.026  -0.013  -0.024  -0.001  -0.027   0.246   0.012   0.004
 -0.061  -0.027  -0.091  -0.165   0.003   0.067   0.037   0.088   0.167  -0.039   0.038   0.001  -0.008   0.012   0.274   0.003
 -0.002  -0.008  -0.013   0.005   0.017  -0.012   0.033   0.023  -0.012  -0.025   0.009   0.000  -0.030   0.004   0.003   0.004
  0.009  -0.028  -0.042   0.021   0.002  -0.014   0.056   0.076  -0.044  -0.002   0.019   0.001   0.003  -0.024  -0.002   0.001
  0.004   0.005   0.008  -0.005   0.018  -0.001  -0.012  -0.007   0.026  -0.029  -0.017   0.000   0.003  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.401E+02 -.605E+02 0.483E+02   0.430E+02 0.586E+02 -.536E+02   -.244E+01 0.902E+00 0.338E+01   0.259E-02 -.612E-02 -.188E-02
   0.477E+02 -.570E+02 0.209E+02   -.481E+02 0.564E+02 -.210E+02   0.868E+00 0.585E-01 0.159E+01   -.354E-02 -.818E-02 -.482E-02
   0.315E+02 0.274E+02 -.415E+02   -.314E+02 -.267E+02 0.407E+02   0.128E+00 -.991E+00 -.164E+01   -.742E-03 0.386E-02 0.116E-02
   -.589E+01 0.674E+02 0.252E+02   0.678E+01 -.678E+02 -.244E+02   0.148E+01 0.379E-03 -.864E+00   -.250E-02 0.712E-02 0.401E-02
   0.714E+02 -.925E+02 -.585E+02   -.695E+02 0.917E+02 0.617E+02   -.176E+01 -.380E+00 -.606E+00   -.644E-02 -.135E-01 0.857E-02
   -.340E+02 0.320E+02 -.543E+02   0.349E+02 -.336E+02 0.536E+02   0.724E+00 0.125E+01 -.104E+00   -.562E-03 -.294E-02 -.205E-02
   0.307E+02 0.708E+01 0.922E+02   -.311E+02 -.649E+01 -.960E+02   0.138E+00 -.515E+00 0.138E+01   0.233E-02 -.377E-02 -.258E-02
   -.662E+02 0.131E+03 -.962E+02   0.629E+02 -.131E+03 0.101E+03   0.124E+01 -.101E+01 -.622E+00   0.168E-02 0.142E-01 0.518E-02
   0.212E+02 -.345E+02 -.234E+02   -.205E+02 0.339E+02 0.237E+02   -.140E+00 0.291E+00 -.534E+00   0.109E-02 -.256E-02 -.823E-03
   -.241E+02 0.476E+02 0.554E+02   0.242E+02 -.466E+02 -.557E+02   -.113E+01 0.675E+00 -.180E+01   0.132E-02 0.752E-02 -.348E-02
   0.323E+00 0.345E+01 0.446E+02   -.189E-01 -.447E+01 -.452E+02   -.288E+00 -.628E+00 -.119E+01   0.333E-03 -.151E-02 0.303E-03
   0.188E+02 0.411E+02 -.609E+01   -.189E+02 -.417E+02 0.692E+01   0.595E+00 0.199E+01 0.141E+01   -.256E-02 0.701E-02 -.468E-02
   -.634E+02 -.745E+02 -.520E+02   0.636E+02 0.752E+02 0.528E+02   0.247E+00 0.454E+00 0.518E+00   0.255E-04 -.876E-02 0.315E-02
   0.180E+02 -.282E+02 0.294E+02   -.193E+02 0.304E+02 -.257E+02   -.461E+00 -.396E+00 -.217E+01   -.723E-03 0.373E-04 0.144E-02
   0.109E+02 0.330E+02 -.403E+02   -.106E+02 -.335E+02 0.390E+02   0.106E+01 -.806E+00 -.430E-01   -.107E-02 0.554E-02 0.280E-02
   -.158E+02 -.448E+02 0.581E+02   0.141E+02 0.455E+02 -.577E+02   -.107E+01 0.902E+00 -.526E+00   -.478E-03 -.410E-02 -.498E-02
 -----------------------------------------------------------------------------------------------
   0.829E+00 -.178E+01 0.181E+01   0.000E+00 0.924E-13 0.426E-13   -.817E+00 0.179E+01 -.182E+01   -.924E-02 -.618E-02 0.132E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.71580      4.14098      6.37120         0.459242     -1.036265     -1.955258
      3.51109      3.05633      0.06401         0.413140     -0.555181      1.527207
      2.29125      1.33041      4.95193         0.221012     -0.370315     -2.416671
      2.93936      0.80417      2.32311         2.371779     -0.349099     -0.068625
      3.30513      3.24349      3.26410         0.082901     -1.227744      2.636048
      5.46831      1.67854      5.14234         1.613404     -0.322776     -0.771657
      5.32025      1.83078      1.83962        -0.347628      0.071989     -2.433322
      0.55352      0.33852      2.96404        -2.114087     -0.361630      4.021942
      1.76596      4.41772      5.19357         0.528996     -0.354863     -0.310458
      0.56933      6.35647      0.22980        -1.077759      1.675745     -2.110347
      1.90987      4.86849      1.98835         0.016113     -1.653061     -1.729731
      3.51093      6.25284      6.40549         0.538205      1.365591      2.239718
      6.39372      3.56106      3.42682         0.412220      1.094578      1.338666
      5.10232      4.99528      1.88068        -1.693207      1.777355      1.500179
      4.29768      5.77184      4.19306         1.325518     -1.339182     -1.328105
      1.37572      2.33245      0.97599        -2.746617      1.591679     -0.146703
 -----------------------------------------------------------------------------------
    total drift:                                0.003230      0.006821     -0.007114


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.20090784 eV

  energy  without entropy=     -175.21078581  energy(sigma->0) =     -175.20420050
 
 d Force = 0.3010560E-01[ 0.141E-01, 0.461E-01]  d Energy = 0.3011309E-01-0.749E-05
 d Force = 0.3834756E+01[ 0.367E+01, 0.400E+01]  d Ewald  = 0.3834707E+01 0.495E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9945

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.200908  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.486431 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= 1.982 BETA=-0.989
     LOOP+:  cpu time    3.39: real time    3.40


----------------------------------------- Iteration   47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: 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  :  1584
 total energy-change (2. order) :-0.3202723E-01  (-0.1774674E-03)
 number of electron     111.9999986 magnetization 
 augmentation part       25.2874993 magnetization 

 Broyden mixing:
  rms(total) = 0.30606E-02    rms(broyden)= 0.30523E-02
  rms(prec ) = 0.45044E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6518.95192856
  -Hartree energ DENC   =      -959.23781307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.24142126
  PAW double counting   =     15365.28908981   -14512.73483191
  entropy T*S    EENTRO =         0.00912490
  eigenvalues    EBANDS =      -258.69630648
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.23295610 eV

  energy without entropy =     -175.24208100  energy(sigma->0) =     -175.23599773


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




----------------------------------------- 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    0.68

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5328017E-03  (-0.5738100E-03)
 number of electron     111.9999986 magnetization 
 augmentation part       25.2870276 magnetization 

 Broyden mixing:
  rms(total) = 0.28936E-02    rms(broyden)= 0.28906E-02
  rms(prec ) = 0.51629E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5504
  0.5504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6518.95192856
  -Hartree energ DENC   =      -959.24968569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.24102606
  PAW double counting   =     15365.89071637   -14513.33573827
  entropy T*S    EENTRO =         0.00909095
  eigenvalues    EBANDS =      -258.68604811
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.23348890 eV

  energy without entropy =     -175.24257985  energy(sigma->0) =     -175.23651922


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




----------------------------------------- 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  :   872
 total energy-change (2. order) : 0.1003341E-04  (-0.1317816E-04)
 number of electron     111.9999986 magnetization 
 augmentation part       25.2870276 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6518.95192856
  -Hartree energ DENC   =      -959.24570295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.24119806
  PAW double counting   =     15366.06695021   -14513.51231579
  entropy T*S    EENTRO =         0.00909727
  eigenvalues    EBANDS =      -258.68951147
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.23347887 eV

  energy without entropy =     -175.24257614  energy(sigma->0) =     -175.23651129


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




 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 -36.1969       2 -36.7796       3 -36.4641       4 -36.3110       5 -33.8313
       6 -34.3221       7 -33.8421       8 -33.5846       9 -34.7104      10 -34.6592
      11 -34.5085      12 -34.4488      13 -38.7465      14 -38.7593      15 -38.6496
      16 -38.8797
 
 
 
 E-fermi :   6.8112     XC(G=0): -12.6375     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7834      2.00000
      2     -24.7051      2.00000
      3     -24.6491      2.00000
      4     -24.5014      2.00000
      5     -24.3577      2.00000
      6     -24.2934      2.00000
      7     -24.2247      2.00000
      8     -24.2033      2.00000
      9     -24.0747      2.00000
     10     -23.9963      2.00000
     11     -23.9402      2.00000
     12     -23.4782      2.00000
     13      -1.3940      2.00000
     14       1.1606      2.00000
     15       1.3584      2.00000
     16       1.5585      2.00000
     17       1.6393      2.00000
     18       1.7635      2.00000
     19       1.9639      2.00000
     20       2.0986      2.00000
     21       2.2147      2.00000
     22       2.2529      2.00000
     23       2.2860      2.00000
     24       2.6085      2.00000
     25       2.7877      2.00000
     26       2.8164      2.00000
     27       2.8347      2.00000
     28       3.0208      2.00000
     29       3.1640      2.00000
     30       3.2811      2.00000
     31       3.4146      2.00000
     32       3.5122      2.00000
     33       3.5931      2.00000
     34       3.7049      2.00000
     35       3.7731      2.00000
     36       3.8059      2.00000
     37       3.9710      2.00000
     38       4.1648      2.00000
     39       4.2376      2.00000
     40       4.3504      2.00000
     41       4.4792      2.00000
     42       4.5199      2.00000
     43       4.6811      2.00000
     44       4.7290      2.00000
     45       4.8464      2.00000
     46       5.0268      2.00000
     47       5.1852      2.00000
     48       5.2599      2.00000
     49       5.4727      2.00000
     50       5.5895      2.00000
     51       5.7218      2.00000
     52       5.7552      2.00000
     53       5.9523      2.00000
     54       6.0285      2.00000
     55       6.2319      2.00000
     56       6.4412      2.00013
     57       6.9099      0.01089
     58       7.0660     -0.01094
     59       7.1938     -0.00007
     60       7.2529     -0.00000
     61       7.4544     -0.00000
     62       7.5612     -0.00000
     63       7.6050     -0.00000
     64       7.8309     -0.00000
     65       7.9956     -0.00000
     66       8.0221     -0.00000
     67       8.0922     -0.00000
     68       8.1864     -0.00000
     69       8.4162     -0.00000
     70       8.4496     -0.00000
     71       8.6773     -0.00000
     72       8.7144     -0.00000
     73       8.7504     -0.00000
     74       8.8275     -0.00000
     75       8.9512     -0.00000
     76       9.1820     -0.00000
     77       9.4436     -0.00000
     78       9.4587     -0.00000
     79       9.5276     -0.00000
     80       9.6380     -0.00000
     81       9.7587     -0.00000
     82       9.8288     -0.00000
     83       9.9910     -0.00000
     84      10.1999      0.00000
     85      10.2920      0.00000
     86      10.3497      0.00000
     87      10.4145      0.00000
     88      10.5336      0.00000
     89      10.6480      0.00000
     90      10.6940      0.00000
     91      10.7596      0.00000
     92      10.8234      0.00000
     93      11.0117      0.00000
     94      11.1960      0.00000
     95      11.3384      0.00000
     96      11.4214      0.00000
     97      11.6693      0.00000
     98      11.7677      0.00000
     99      11.9773      0.00000
    100      12.0846      0.00000
    101      12.3653      0.00000
    102      12.4912      0.00000
    103      12.6441      0.00000
    104      12.8760      0.00000
    105      13.2489      0.00000
    106      14.7610      0.00000
    107      15.1185      0.00000
    108      15.9390      0.00000
    109      16.2079      0.00000
    110      16.2615      0.00000
    111      16.5970      0.00000
    112      16.9556      0.00000
    113      17.2333      0.00000
    114      17.4597      0.00000
    115      17.7523      0.00000
    116      18.2637      0.00000
    117      18.3385      0.00000
    118      18.5384      0.00000
    119      18.8128      0.00000
    120      18.8880      0.00000
    121      19.1888      0.00000
    122      19.2007      0.00000
    123      19.5729      0.00000
    124      20.1436      0.00000
    125      20.3089      0.00000
    126      20.3623      0.00000
    127      20.4399      0.00000
    128      20.5301      0.00000
    129      20.5889      0.00000
    130      20.6227      0.00000
    131      20.7517      0.00000
    132      20.8755      0.00000
    133      21.1363      0.00000
    134      21.4576      0.00000
    135      21.6740      0.00000
    136      21.8066      0.00000
    137      21.9747      0.00000
    138      22.2279      0.00000
    139      22.4442      0.00000
    140      22.5993      0.00000
    141      22.7990      0.00000
    142      22.9331      0.00000
    143      23.0214      0.00000
    144      23.2594      0.00000
    145      23.4828      0.00000
    146      23.5824      0.00000
    147      23.8203      0.00000
    148      24.0568      0.00000
    149      24.2510      0.00000
    150      24.3140      0.00000
    151      24.6659      0.00000
    152      24.7581      0.00000
    153      24.9757      0.00000
    154      25.2993      0.00000
    155      25.4949      0.00000
    156      25.7049      0.00000
    157      25.8115      0.00000
    158      25.8863      0.00000
    159      26.1394      0.00000
    160      26.4303      0.00000
    161      26.6635      0.00000
    162      26.7537      0.00000
    163      27.0291      0.00000
    164      27.2159      0.00000
    165      27.2440      0.00000
    166      27.5981      0.00000
    167      27.8846      0.00000
    168      28.1580      0.00000
    169      28.2601      0.00000
    170      28.4528      0.00000
    171      28.5860      0.00000
    172      28.9089      0.00000
    173      28.9738      0.00000
    174      29.1698      0.00000
    175      29.2972      0.00000
    176      29.3754      0.00000
    177      29.5307      0.00000
    178      29.8403      0.00000
    179      29.9611      0.00000
    180      30.2206      0.00000
    181      30.3350      0.00000
    182      30.5430      0.00000
    183      30.6475      0.00000
    184      31.0098      0.00000
    185      31.2887      0.00000
    186      31.3885      0.00000
    187      31.6250      0.00000
    188      31.8762      0.00000
    189      32.0616      0.00000
    190      32.1148      0.00000
    191      32.3622      0.00000
    192      32.4820      0.00000
    193      32.6796      0.00000
    194      32.7018      0.00000
    195      32.9201      0.00000
    196      33.0771      0.00000
    197      33.1826      0.00000
    198      33.5117      0.00000
    199      33.6509      0.00000
    200      33.8653      0.00000
    201      33.9269      0.00000
    202      34.0013      0.00000
    203      34.0969      0.00000
    204      34.1883      0.00000
    205      34.4028      0.00000
    206      34.4936      0.00000
    207      34.6008      0.00000
    208      34.6247      0.00000
    209      34.7944      0.00000
    210      34.9208      0.00000
    211      34.9636      0.00000
    212      35.1348      0.00000
    213      35.1854      0.00000
    214      35.3384      0.00000
    215      35.7682      0.00000
    216      35.8144      0.00000
    217      35.8934      0.00000
    218      35.9907      0.00000
    219      36.2920      0.00000
    220      36.3317      0.00000
    221      36.6028      0.00000
    222      36.8350      0.00000
    223      36.8888      0.00000
    224      37.1799      0.00000
    225      37.2494      0.00000
    226      37.4336      0.00000
    227      37.5468      0.00000
    228      37.6832      0.00000
    229      37.8754      0.00000
    230      37.9829      0.00000
    231      38.0213      0.00000
    232      38.2047      0.00000
    233      38.3061      0.00000
    234      38.5679      0.00000
    235      38.8017      0.00000
    236      38.8082      0.00000
    237      38.9724      0.00000
    238      39.0448      0.00000
    239      39.2388      0.00000
    240      39.3613      0.00000
    241      39.3875      0.00000
    242      39.5098      0.00000
    243      39.6494      0.00000
    244      39.8477      0.00000
    245      39.9991      0.00000
    246      40.1356      0.00000
    247      40.2081      0.00000
    248      40.2634      0.00000
    249      40.4128      0.00000
    250      40.5272      0.00000
    251      40.7314      0.00000
    252      41.0113      0.00000
    253      41.1298      0.00000
    254      41.3063      0.00000
    255      41.3798      0.00000
    256      41.4376      0.00000
    257      41.4756      0.00000
    258      41.5201      0.00000
    259      41.5714      0.00000
    260      41.6343      0.00000
    261      41.6539      0.00000
    262      41.6784      0.00000
    263      41.7104      0.00000
    264      41.7643      0.00000
    265      41.7958      0.00000
    266      41.8032      0.00000
    267      41.8379      0.00000
    268      41.8654      0.00000
    269      41.8968      0.00000
    270      41.9237      0.00000
    271      41.9544      0.00000
    272      41.9690      0.00000
    273      42.0628      0.00000
    274      42.0858      0.00000
    275      42.1406      0.00000
    276      42.1667      0.00000
    277      42.1889      0.00000
    278      42.2212      0.00000
    279      42.2295      0.00000
    280      42.2528      0.00000
    281      42.3175      0.00000
    282      42.3315      0.00000
    283      42.3769      0.00000
    284      42.3877      0.00000
    285      42.4100      0.00000
    286      42.4805      0.00000
    287      42.4947      0.00000
    288      42.5912      0.00000
    289      42.6307      0.00000
    290      42.7012      0.00000
    291      42.7979      0.00000
    292      42.8791      0.00000
    293      43.1892      0.00000
    294      43.2652      0.00000
    295      43.3438      0.00000
    296      43.5851      0.00000
    297      43.7046      0.00000
    298      43.9960      0.00000
    299      44.1618      0.00000
    300      44.2647      0.00000
    301      44.4181      0.00000
    302      44.5397      0.00000
    303      44.6693      0.00000
    304      44.9238      0.00000
    305      45.0109      0.00000
    306      45.1167      0.00000
    307      45.2590      0.00000
    308      45.3543      0.00000
    309      45.6566      0.00000
    310      45.8917      0.00000
    311      45.9469      0.00000
    312      46.1433      0.00000
    313      46.2606      0.00000
    314      46.4341      0.00000
    315      46.6221      0.00000
    316      46.7258      0.00000
    317      46.7880      0.00000
    318      47.0293      0.00000
    319      47.1283      0.00000
    320      47.1993      0.00000
    321      47.2360      0.00000
    322      47.3965      0.00000
    323      47.4024      0.00000
    324      47.5374      0.00000
    325      47.5904      0.00000
    326      47.6074      0.00000
    327      47.6459      0.00000
    328      47.7259      0.00000
    329      47.7605      0.00000
    330      47.8102      0.00000
    331      47.8585      0.00000
    332      47.9088      0.00000
    333      48.0445      0.00000
    334      48.0679      0.00000
    335      48.1191      0.00000
    336      48.2067      0.00000
    337      48.3468      0.00000
    338      48.4303      0.00000
    339      48.6402      0.00000
    340      48.7592      0.00000
    341      48.8024      0.00000
    342      48.9137      0.00000
    343      49.2487      0.00000
    344      49.3197      0.00000
    345      49.4704      0.00000
    346      49.5880      0.00000
    347      49.8415      0.00000
    348      49.9227      0.00000
    349      50.2080      0.00000
    350      50.3861      0.00000
    351      50.5184      0.00000
    352      50.5840      0.00000
    353      50.8208      0.00000
    354      51.0121      0.00000
    355      51.0652      0.00000
    356      51.2644      0.00000
    357      51.3075      0.00000
    358      51.4796      0.00000
    359      51.8055      0.00000
    360      51.9099      0.00000
    361      52.2446      0.00000
    362      52.2910      0.00000
    363      52.3650      0.00000
    364      52.4996      0.00000
    365      52.5195      0.00000
    366      52.8642      0.00000
    367      52.9391      0.00000
    368      52.9867      0.00000
    369      53.2385      0.00000
    370      53.4475      0.00000
    371      53.5287      0.00000
    372      53.5997      0.00000
    373      53.7690      0.00000
    374      53.8596      0.00000
    375      53.9076      0.00000
    376      54.0323      0.00000
    377      54.3103      0.00000
    378      54.4601      0.00000
    379      54.5556      0.00000
    380      54.6889      0.00000
    381      54.8026      0.00000
    382      54.8435      0.00000
    383      54.9654      0.00000
    384      55.1247      0.00000
    385      55.2289      0.00000
    386      55.3742      0.00000
    387      55.4810      0.00000
    388      55.5832      0.00000
    389      55.7834      0.00000
    390      55.9558      0.00000
    391      56.1373      0.00000
    392      56.3244      0.00000
    393      56.4060      0.00000
    394      56.5985      0.00000
    395      56.6690      0.00000
    396      56.8542      0.00000
    397      57.0093      0.00000
    398      57.1180      0.00000
    399      57.3268      0.00000
    400      57.4792      0.00000
    401      57.5749      0.00000
    402      57.6502      0.00000
    403      57.7725      0.00000
    404      57.9743      0.00000
    405      58.0320      0.00000
    406      58.1603      0.00000
    407      58.3849      0.00000
    408      58.5600      0.00000
    409      58.6149      0.00000
    410      58.7881      0.00000
    411      58.8254      0.00000
    412      58.9223      0.00000
    413      59.1101      0.00000
    414      59.2123      0.00000
    415      59.2853      0.00000
    416      59.5157      0.00000
    417      59.6201      0.00000
    418      59.6754      0.00000
    419      59.8062      0.00000
    420      59.9102      0.00000
    421      60.0373      0.00000
    422      60.2712      0.00000
    423      60.4080      0.00000
    424      60.4857      0.00000
    425      60.8248      0.00000
    426      60.8598      0.00000
    427      61.0263      0.00000
    428      61.0368      0.00000
    429      61.1352      0.00000
    430      61.5121      0.00000
    431      61.5449      0.00000
    432      61.7017      0.00000
    433      61.7709      0.00000
    434      62.0608      0.00000
    435      62.0831      0.00000
    436      62.1398      0.00000
    437      62.2502      0.00000
    438      62.3855      0.00000
    439      62.5070      0.00000
    440      62.5919      0.00000
    441      62.6285      0.00000
    442      62.9936      0.00000
    443      63.1616      0.00000
    444      63.2219      0.00000
    445      63.3285      0.00000
    446      63.4310      0.00000
    447      63.6389      0.00000
    448      63.7937      0.00000
    449      63.8761      0.00000
    450      63.9936      0.00000
    451      64.1247      0.00000
    452      64.2549      0.00000
    453      64.3619      0.00000
    454      64.4083      0.00000
    455      64.5061      0.00000
    456      64.6108      0.00000
    457      64.8158      0.00000
    458      65.0035      0.00000
    459      65.0625      0.00000
    460      65.1655      0.00000
    461      65.3692      0.00000
    462      65.3951      0.00000
    463      65.4447      0.00000
    464      65.6270      0.00000
    465      65.8396      0.00000
    466      66.0468      0.00000
    467      66.1759      0.00000
    468      66.2652      0.00000
    469      66.3857      0.00000
    470      66.6279      0.00000
    471      66.7776      0.00000
    472      66.8541      0.00000
    473      66.8956      0.00000
    474      67.2290      0.00000
    475      67.4979      0.00000
    476      67.6214      0.00000
    477      67.8163      0.00000
    478      67.9535      0.00000
    479      68.1957      0.00000
    480      68.5980      0.00000
    481      68.6838      0.00000
    482      69.0688      0.00000
    483      69.2080      0.00000
    484      69.2837      0.00000
    485      69.5589      0.00000
    486      69.6531      0.00000
    487      69.7729      0.00000
    488      69.9537      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
 -7.140  -0.001   0.012  -0.017  -0.002  -7.367  -0.001   0.011
 -0.001  -7.149  -0.008  -0.011   0.013  -0.001  -7.376  -0.008
  0.012  -0.008  -7.165   0.002  -0.002   0.011  -0.008  -7.391
 -0.017  -0.011   0.002  -7.152  -0.003  -0.017  -0.010   0.002
 -0.002   0.013  -0.002  -0.003  -7.153  -0.002   0.013  -0.002
 -7.367  -0.001   0.011  -0.017  -0.002  -7.583  -0.001   0.011
 -0.001  -7.376  -0.008  -0.010   0.013  -0.001  -7.592  -0.007
  0.011  -0.008  -7.391   0.002  -0.002   0.011  -0.007  -7.608
 -0.017  -0.010   0.002  -7.379  -0.003  -0.017  -0.010   0.002
 -0.002   0.013  -0.002  -0.003  -7.380  -0.002   0.013  -0.002
  0.008   0.012   0.009   0.002   0.001   0.008   0.013   0.009
  0.016   0.024   0.018   0.007   0.002   0.016   0.024   0.019
 -0.038   0.083  -0.001  -0.007  -0.032  -0.038   0.083  -0.000
 -0.007   0.050   0.120  -0.055  -0.002  -0.007   0.051   0.121
  0.020  -0.007   0.017   0.078  -0.047   0.019  -0.007   0.017
 -0.050   0.109  -0.003  -0.009  -0.042  -0.050   0.110  -0.002
 -0.009   0.065   0.156  -0.071  -0.003  -0.009   0.066   0.157
  0.027  -0.009   0.023   0.104  -0.061   0.027  -0.009   0.023
 total augmentation occupancy for first ion, spin component:           1
  2.257  -0.191  -0.007   0.364  -0.128  -3.373   0.185   0.001  -0.442   0.118  -0.103  -0.009   0.104  -0.050  -0.061  -0.002
 -0.191   2.293  -0.172   0.539  -0.393   0.196  -3.361   0.142  -0.609   0.527  -0.165  -0.015  -0.175   0.012  -0.025  -0.006
 -0.007  -0.172   2.493   0.009   0.026  -0.002   0.159  -3.551   0.044  -0.034   0.034  -0.017   0.073  -0.003  -0.088  -0.012
  0.364   0.539   0.009   2.477  -0.357  -0.427  -0.605   0.049  -3.520   0.456   0.186  -0.000  -0.020   0.029  -0.160   0.005
 -0.128  -0.393   0.026  -0.357   2.412   0.129   0.520  -0.044   0.472  -3.503  -0.017  -0.001  -0.027  -0.001   0.001   0.016
 -3.373   0.196  -0.002  -0.427   0.129   5.506  -0.218  -0.084   0.476  -0.129   0.211   0.018  -0.066   0.045   0.066  -0.011
  0.185  -3.361   0.159  -0.605   0.520  -0.218   5.459  -0.029   0.600  -0.700   0.283   0.037   0.181  -0.017   0.033   0.029
  0.001   0.142  -3.551   0.049  -0.044  -0.084  -0.029   5.569  -0.149   0.004  -0.168   0.035  -0.095   0.074   0.083   0.022
 -0.442  -0.609   0.044  -3.520   0.472   0.476   0.600  -0.149   5.500  -0.638  -0.407  -0.003   0.028  -0.034   0.162  -0.011
  0.118   0.527  -0.034   0.456  -3.503  -0.129  -0.700   0.004  -0.638   5.446  -0.002   0.001   0.008  -0.014  -0.037  -0.024
 -0.103  -0.165   0.034   0.186  -0.017   0.211   0.283  -0.168  -0.407  -0.002   2.014  -0.084   0.005  -0.023   0.038   0.008
 -0.009  -0.015  -0.017  -0.000  -0.001   0.018   0.037   0.035  -0.003   0.001  -0.084   0.006   0.001  -0.001   0.001   0.000
  0.104  -0.175   0.073  -0.020  -0.027  -0.066   0.181  -0.095   0.028   0.008   0.005   0.001   0.277  -0.025  -0.009  -0.030
 -0.050   0.012  -0.003   0.029  -0.001   0.045  -0.017   0.074  -0.034  -0.014  -0.023  -0.001  -0.025   0.248   0.011   0.004
 -0.061  -0.025  -0.088  -0.160   0.001   0.066   0.033   0.083   0.162  -0.037   0.038   0.001  -0.009   0.011   0.273   0.003
 -0.002  -0.006  -0.012   0.005   0.016  -0.011   0.029   0.022  -0.011  -0.024   0.008   0.000  -0.030   0.004   0.003   0.004
  0.009  -0.026  -0.039   0.019   0.002  -0.013   0.052   0.069  -0.041  -0.002   0.019   0.001   0.003  -0.024  -0.002   0.000
  0.005   0.005   0.008  -0.003   0.017  -0.003  -0.011  -0.006   0.022  -0.028  -0.017   0.000   0.003  -0.002  -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
 -----------------------------------------------------------------------------------------------
   -.402E+02 -.615E+02 0.448E+02   0.430E+02 0.597E+02 -.497E+02   -.247E+01 0.833E+00 0.320E+01   -.347E-02 0.141E-02 0.521E-02
   0.496E+02 -.560E+02 0.176E+02   -.502E+02 0.553E+02 -.176E+02   0.888E+00 0.317E-01 0.165E+01   0.578E-02 0.494E-02 0.593E-02
   0.306E+02 0.260E+02 -.420E+02   -.305E+02 -.253E+02 0.412E+02   0.188E+00 -.955E+00 -.159E+01   0.436E-02 0.760E-03 -.320E-02
   -.581E+01 0.655E+02 0.265E+02   0.669E+01 -.658E+02 -.258E+02   0.148E+01 0.222E-01 -.911E+00   0.660E-02 -.105E-02 -.229E-02
   0.732E+02 -.908E+02 -.546E+02   -.715E+02 0.899E+02 0.577E+02   -.174E+01 -.382E+00 -.561E+00   0.371E-02 0.809E-02 -.117E-01
   -.343E+02 0.334E+02 -.543E+02   0.352E+02 -.351E+02 0.536E+02   0.664E+00 0.126E+01 -.784E-01   -.689E-02 0.530E-02 -.188E-03
   0.304E+02 0.750E+01 0.921E+02   -.307E+02 -.704E+01 -.958E+02   0.555E-01 -.465E+00 0.126E+01   -.680E-02 0.455E-02 -.217E-03
   -.656E+02 0.128E+03 -.939E+02   0.621E+02 -.128E+03 0.984E+02   0.137E+01 -.109E+01 -.594E+00   -.814E-02 -.439E-02 -.100E-01
   0.216E+02 -.339E+02 -.238E+02   -.210E+02 0.332E+02 0.240E+02   -.159E+00 0.302E+00 -.610E+00   0.373E-03 0.364E-03 0.286E-04
   -.239E+02 0.469E+02 0.541E+02   0.239E+02 -.458E+02 -.544E+02   -.119E+01 0.727E+00 -.179E+01   -.314E-02 -.453E-02 0.395E-02
   -.105E+01 0.501E+01 0.451E+02   0.143E+01 -.612E+01 -.456E+02   -.132E+00 -.660E+00 -.117E+01   0.229E-02 -.117E-02 0.648E-03
   0.188E+02 0.397E+02 -.875E+01   -.189E+02 -.403E+02 0.986E+01   0.620E+00 0.207E+01 0.153E+01   0.437E-02 -.405E-02 0.445E-02
   -.639E+02 -.731E+02 -.503E+02   0.641E+02 0.737E+02 0.511E+02   0.232E+00 0.459E+00 0.534E+00   -.397E-02 0.311E-02 -.451E-02
   0.188E+02 -.263E+02 0.312E+02   -.200E+02 0.284E+02 -.279E+02   -.539E+00 -.481E+00 -.196E+01   -.167E-02 -.292E-02 -.188E-03
   0.106E+02 0.321E+02 -.391E+02   -.102E+02 -.327E+02 0.375E+02   0.105E+01 -.814E+00 0.127E-01   0.610E-03 -.520E-02 -.491E-02
   -.181E+02 -.449E+02 0.570E+02   0.166E+02 0.456E+02 -.567E+02   -.997E+00 0.904E+00 -.534E+00   -.703E-03 0.357E-02 0.519E-02
 -----------------------------------------------------------------------------------------------
   0.694E+00 -.176E+01 0.162E+01   0.426E-13 -.995E-13 -.213E-13   -.684E+00 0.176E+01 -.162E+01   -.668E-02 0.878E-02 -.118E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.72175      4.13614      6.35672         0.292501     -0.888497     -1.645341
      3.51951      3.05666      0.05728         0.201868     -0.649243      1.693381
      2.28534      1.32432      4.95309         0.274351     -0.214093     -2.403173
      2.93776      0.79960      2.32472         2.366719     -0.207004     -0.166764
      3.31331      3.25056      3.27588        -0.027477     -1.305383      2.459310
      5.47090      1.68127      5.14624         1.592443     -0.412615     -0.835263
      5.31303      1.83175      1.84398        -0.245060      0.002599     -2.441079
      0.55477      0.33528      2.97118        -2.161457     -0.291956      3.912355
      1.76998      4.41519      5.19643         0.471156     -0.356511     -0.393635
      0.57286      6.35420      0.22954        -1.159374      1.770818     -2.085684
      1.90201      4.86810      1.98806         0.251048     -1.772293     -1.674862
      3.51113      6.24174      6.39188         0.522835      1.470318      2.649979
      6.39309      3.56688      3.42709         0.381581      1.085042      1.319473
      5.10526      5.00616      1.87940        -1.667995      1.562858      1.380005
      4.29709      5.77531      4.19538         1.424154     -1.374089     -1.555939
      1.36813      2.33246      0.98184        -2.513177      1.586408     -0.221119
 -----------------------------------------------------------------------------------
    total drift:                                0.004117      0.006358     -0.008355


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.23347887 eV

  energy  without entropy=     -175.24257614  energy(sigma->0) =     -175.23651129
 
 d Force = 0.3254903E-01[ 0.167E-01, 0.484E-01]  d Energy = 0.3257103E-01-0.220E-04
 d Force = 0.3761418E+01[ 0.359E+01, 0.394E+01]  d Ewald  = 0.3761341E+01 0.773E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9941

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.233479  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.519002 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= 1.982 BETA=-0.988
     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    1.33: real time    1.34
       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    1.38: real time    1.38

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3412212E-01  (-0.1517841E-03)
 number of electron     111.9999988 magnetization 
 augmentation part       25.2833502 magnetization 

 Broyden mixing:
  rms(total) = 0.35146E-02    rms(broyden)= 0.35082E-02
  rms(prec ) = 0.43262E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6522.58738891
  -Hartree energ DENC   =      -955.79882073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.26931661
  PAW double counting   =     15350.29505035   -14497.73228957
  entropy T*S    EENTRO =         0.00848053
  eigenvalues    EBANDS =      -258.51445655
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.26761102 eV

  energy without entropy =     -175.27609155  energy(sigma->0) =     -175.27043787


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




----------------------------------------- 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    0.37: 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) :-0.4093573E-03  (-0.4525155E-03)
 number of electron     111.9999988 magnetization 
 augmentation part       25.2832427 magnetization 

 Broyden mixing:
  rms(total) = 0.23532E-02    rms(broyden)= 0.23512E-02
  rms(prec ) = 0.31077E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2708
  1.2708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6522.58738891
  -Hartree energ DENC   =      -955.80229390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.26965738
  PAW double counting   =     15350.21912995   -14497.65530616
  entropy T*S    EENTRO =         0.00847431
  eigenvalues    EBANDS =      -258.51210875
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.26802038 eV

  energy without entropy =     -175.27649470  energy(sigma->0) =     -175.27084515


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




----------------------------------------- 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    0.62: real time    0.63

 eigenvalue-minimisations  :   855
 total energy-change (2. order) :-0.1998742E-06  (-0.1162008E-04)
 number of electron     111.9999988 magnetization 
 augmentation part       25.2832427 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6522.58738891
  -Hartree energ DENC   =      -955.79628208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.26998377
  PAW double counting   =     15350.16080204   -14497.59669638
  entropy T*S    EENTRO =         0.00847479
  eigenvalues    EBANDS =      -258.51807673
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.26802058 eV

  energy without entropy =     -175.27649537  energy(sigma->0) =     -175.27084551


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




 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 -36.2022       2 -36.7773       3 -36.4599       4 -36.3075       5 -33.8477
       6 -34.3176       7 -33.8520       8 -33.5907       9 -34.6857      10 -34.6587
      11 -34.5120      12 -34.4392      13 -38.7493      14 -38.7685      15 -38.6384
      16 -38.8777
 
 
 
 E-fermi :   6.8083     XC(G=0): -12.6385     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7734      2.00000
      2     -24.7025      2.00000
      3     -24.6483      2.00000
      4     -24.5033      2.00000
      5     -24.3627      2.00000
      6     -24.3028      2.00000
      7     -24.2318      2.00000
      8     -24.2146      2.00000
      9     -24.0788      2.00000
     10     -24.0024      2.00000
     11     -23.9461      2.00000
     12     -23.4987      2.00000
     13      -1.3950      2.00000
     14       1.1630      2.00000
     15       1.3660      2.00000
     16       1.5597      2.00000
     17       1.6509      2.00000
     18       1.7698      2.00000
     19       1.9720      2.00000
     20       2.1092      2.00000
     21       2.2263      2.00000
     22       2.2594      2.00000
     23       2.2967      2.00000
     24       2.6263      2.00000
     25       2.7821      2.00000
     26       2.8191      2.00000
     27       2.8367      2.00000
     28       3.0353      2.00000
     29       3.1557      2.00000
     30       3.2854      2.00000
     31       3.4287      2.00000
     32       3.5087      2.00000
     33       3.5960      2.00000
     34       3.7031      2.00000
     35       3.7651      2.00000
     36       3.8065      2.00000
     37       3.9889      2.00000
     38       4.1638      2.00000
     39       4.2315      2.00000
     40       4.3445      2.00000
     41       4.4779      2.00000
     42       4.5227      2.00000
     43       4.6779      2.00000
     44       4.7183      2.00000
     45       4.8404      2.00000
     46       5.0415      2.00000
     47       5.1878      2.00000
     48       5.2662      2.00000
     49       5.4714      2.00000
     50       5.5833      2.00000
     51       5.7293      2.00000
     52       5.7626      2.00000
     53       5.9600      2.00000
     54       6.0273      2.00000
     55       6.2478      2.00000
     56       6.4373      2.00012
     57       6.9080      0.00700
     58       7.0782     -0.00691
     59       7.1681     -0.00021
     60       7.2551     -0.00000
     61       7.4508     -0.00000
     62       7.5524     -0.00000
     63       7.5928     -0.00000
     64       7.8211     -0.00000
     65       7.9939     -0.00000
     66       8.0130     -0.00000
     67       8.0999     -0.00000
     68       8.1832     -0.00000
     69       8.4140     -0.00000
     70       8.4426     -0.00000
     71       8.6806     -0.00000
     72       8.7089     -0.00000
     73       8.7492     -0.00000
     74       8.8273     -0.00000
     75       8.9540     -0.00000
     76       9.1846     -0.00000
     77       9.4399     -0.00000
     78       9.4519     -0.00000
     79       9.5251     -0.00000
     80       9.6433     -0.00000
     81       9.7665     -0.00000
     82       9.8286     -0.00000
     83       9.9928     -0.00000
     84      10.1915      0.00000
     85      10.2807      0.00000
     86      10.3500      0.00000
     87      10.4164      0.00000
     88      10.5271      0.00000
     89      10.6534      0.00000
     90      10.7015      0.00000
     91      10.7403      0.00000
     92      10.8064      0.00000
     93      11.0051      0.00000
     94      11.2070      0.00000
     95      11.3300      0.00000
     96      11.3973      0.00000
     97      11.6715      0.00000
     98      11.7688      0.00000
     99      11.9660      0.00000
    100      12.0909      0.00000
    101      12.3636      0.00000
    102      12.4951      0.00000
    103      12.6623      0.00000
    104      12.8776      0.00000
    105      13.2575      0.00000
    106      14.7587      0.00000
    107      15.0866      0.00000
    108      15.9583      0.00000
    109      16.2092      0.00000
    110      16.2559      0.00000
    111      16.6066      0.00000
    112      16.9780      0.00000
    113      17.2414      0.00000
    114      17.4597      0.00000
    115      17.7722      0.00000
    116      18.2739      0.00000
    117      18.3527      0.00000
    118      18.5415      0.00000
    119      18.8020      0.00000
    120      18.8938      0.00000
    121      19.1805      0.00000
    122      19.1976      0.00000
    123      19.5964      0.00000
    124      20.1316      0.00000
    125      20.3370      0.00000
    126      20.3620      0.00000
    127      20.4412      0.00000
    128      20.5331      0.00000
    129      20.5810      0.00000
    130      20.6329      0.00000
    131      20.7441      0.00000
    132      20.8610      0.00000
    133      21.1328      0.00000
    134      21.4474      0.00000
    135      21.6806      0.00000
    136      21.7963      0.00000
    137      21.9761      0.00000
    138      22.2310      0.00000
    139      22.4409      0.00000
    140      22.6120      0.00000
    141      22.7988      0.00000
    142      22.9174      0.00000
    143      23.0118      0.00000
    144      23.2686      0.00000
    145      23.5011      0.00000
    146      23.5710      0.00000
    147      23.8482      0.00000
    148      24.0698      0.00000
    149      24.2171      0.00000
    150      24.2993      0.00000
    151      24.6679      0.00000
    152      24.7727      0.00000
    153      24.9760      0.00000
    154      25.2969      0.00000
    155      25.4956      0.00000
    156      25.6930      0.00000
    157      25.8040      0.00000
    158      25.8940      0.00000
    159      26.1428      0.00000
    160      26.4282      0.00000
    161      26.6766      0.00000
    162      26.7570      0.00000
    163      26.9990      0.00000
    164      27.2084      0.00000
    165      27.2502      0.00000
    166      27.5959      0.00000
    167      27.8455      0.00000
    168      28.1361      0.00000
    169      28.2376      0.00000
    170      28.4653      0.00000
    171      28.6006      0.00000
    172      28.9146      0.00000
    173      28.9491      0.00000
    174      29.1772      0.00000
    175      29.3088      0.00000
    176      29.3859      0.00000
    177      29.5271      0.00000
    178      29.8518      0.00000
    179      29.9829      0.00000
    180      30.1916      0.00000
    181      30.3138      0.00000
    182      30.5298      0.00000
    183      30.6416      0.00000
    184      31.0077      0.00000
    185      31.3098      0.00000
    186      31.4058      0.00000
    187      31.6263      0.00000
    188      31.8754      0.00000
    189      32.0319      0.00000
    190      32.0973      0.00000
    191      32.3555      0.00000
    192      32.4718      0.00000
    193      32.6921      0.00000
    194      32.7186      0.00000
    195      32.9147      0.00000
    196      33.0902      0.00000
    197      33.1727      0.00000
    198      33.5170      0.00000
    199      33.6228      0.00000
    200      33.8755      0.00000
    201      33.9430      0.00000
    202      33.9935      0.00000
    203      34.1094      0.00000
    204      34.1969      0.00000
    205      34.4117      0.00000
    206      34.4970      0.00000
    207      34.5994      0.00000
    208      34.6232      0.00000
    209      34.7866      0.00000
    210      34.9006      0.00000
    211      34.9487      0.00000
    212      35.1341      0.00000
    213      35.1869      0.00000
    214      35.3609      0.00000
    215      35.7607      0.00000
    216      35.8030      0.00000
    217      35.8815      0.00000
    218      35.9761      0.00000
    219      36.2820      0.00000
    220      36.3410      0.00000
    221      36.6021      0.00000
    222      36.8123      0.00000
    223      36.8997      0.00000
    224      37.1862      0.00000
    225      37.2573      0.00000
    226      37.4240      0.00000
    227      37.5357      0.00000
    228      37.6794      0.00000
    229      37.8770      0.00000
    230      37.9617      0.00000
    231      38.0370      0.00000
    232      38.2096      0.00000
    233      38.3054      0.00000
    234      38.5509      0.00000
    235      38.7946      0.00000
    236      38.8130      0.00000
    237      38.9891      0.00000
    238      39.0535      0.00000
    239      39.2372      0.00000
    240      39.3953      0.00000
    241      39.4129      0.00000
    242      39.4889      0.00000
    243      39.6602      0.00000
    244      39.8473      0.00000
    245      39.9949      0.00000
    246      40.1289      0.00000
    247      40.2160      0.00000
    248      40.2637      0.00000
    249      40.3822      0.00000
    250      40.5180      0.00000
    251      40.7170      0.00000
    252      41.0293      0.00000
    253      41.1214      0.00000
    254      41.2783      0.00000
    255      41.3844      0.00000
    256      41.4396      0.00000
    257      41.4819      0.00000
    258      41.5192      0.00000
    259      41.5708      0.00000
    260      41.6291      0.00000
    261      41.6437      0.00000
    262      41.6819      0.00000
    263      41.7071      0.00000
    264      41.7665      0.00000
    265      41.7936      0.00000
    266      41.8033      0.00000
    267      41.8360      0.00000
    268      41.8659      0.00000
    269      41.8905      0.00000
    270      41.9259      0.00000
    271      41.9550      0.00000
    272      41.9696      0.00000
    273      42.0639      0.00000
    274      42.0778      0.00000
    275      42.1398      0.00000
    276      42.1687      0.00000
    277      42.1949      0.00000
    278      42.2230      0.00000
    279      42.2396      0.00000
    280      42.2594      0.00000
    281      42.3221      0.00000
    282      42.3312      0.00000
    283      42.3837      0.00000
    284      42.3973      0.00000
    285      42.4097      0.00000
    286      42.4849      0.00000
    287      42.4996      0.00000
    288      42.6034      0.00000
    289      42.6333      0.00000
    290      42.7198      0.00000
    291      42.8080      0.00000
    292      42.8801      0.00000
    293      43.1837      0.00000
    294      43.2592      0.00000
    295      43.3694      0.00000
    296      43.5790      0.00000
    297      43.6831      0.00000
    298      44.0068      0.00000
    299      44.1779      0.00000
    300      44.2418      0.00000
    301      44.4150      0.00000
    302      44.5378      0.00000
    303      44.6733      0.00000
    304      44.9281      0.00000
    305      45.0400      0.00000
    306      45.1340      0.00000
    307      45.2740      0.00000
    308      45.3425      0.00000
    309      45.6533      0.00000
    310      45.8834      0.00000
    311      45.9457      0.00000
    312      46.1413      0.00000
    313      46.2374      0.00000
    314      46.4476      0.00000
    315      46.6222      0.00000
    316      46.7307      0.00000
    317      46.7730      0.00000
    318      47.0102      0.00000
    319      47.1434      0.00000
    320      47.2055      0.00000
    321      47.2390      0.00000
    322      47.3934      0.00000
    323      47.4105      0.00000
    324      47.5307      0.00000
    325      47.5986      0.00000
    326      47.6139      0.00000
    327      47.6417      0.00000
    328      47.7174      0.00000
    329      47.7578      0.00000
    330      47.8133      0.00000
    331      47.8562      0.00000
    332      47.9122      0.00000
    333      48.0402      0.00000
    334      48.0876      0.00000
    335      48.1348      0.00000
    336      48.1874      0.00000
    337      48.3355      0.00000
    338      48.4533      0.00000
    339      48.6464      0.00000
    340      48.7266      0.00000
    341      48.8178      0.00000
    342      48.9177      0.00000
    343      49.2649      0.00000
    344      49.3192      0.00000
    345      49.4609      0.00000
    346      49.5730      0.00000
    347      49.8552      0.00000
    348      49.9163      0.00000
    349      50.2234      0.00000
    350      50.3814      0.00000
    351      50.5209      0.00000
    352      50.5748      0.00000
    353      50.8147      0.00000
    354      50.9727      0.00000
    355      51.0823      0.00000
    356      51.2737      0.00000
    357      51.3295      0.00000
    358      51.4854      0.00000
    359      51.7755      0.00000
    360      51.9134      0.00000
    361      52.2667      0.00000
    362      52.2874      0.00000
    363      52.3484      0.00000
    364      52.4800      0.00000
    365      52.5071      0.00000
    366      52.8759      0.00000
    367      52.9360      0.00000
    368      53.0029      0.00000
    369      53.2399      0.00000
    370      53.4262      0.00000
    371      53.5190      0.00000
    372      53.5675      0.00000
    373      53.7508      0.00000
    374      53.8513      0.00000
    375      53.8877      0.00000
    376      54.0322      0.00000
    377      54.2983      0.00000
    378      54.4481      0.00000
    379      54.5749      0.00000
    380      54.6922      0.00000
    381      54.8031      0.00000
    382      54.8503      0.00000
    383      54.9679      0.00000
    384      55.1229      0.00000
    385      55.2290      0.00000
    386      55.3646      0.00000
    387      55.4761      0.00000
    388      55.5875      0.00000
    389      55.7909      0.00000
    390      55.9669      0.00000
    391      56.1330      0.00000
    392      56.3254      0.00000
    393      56.4133      0.00000
    394      56.5884      0.00000
    395      56.6969      0.00000
    396      56.8412      0.00000
    397      56.9927      0.00000
    398      57.1295      0.00000
    399      57.3227      0.00000
    400      57.4742      0.00000
    401      57.6010      0.00000
    402      57.6565      0.00000
    403      57.7510      0.00000
    404      57.9773      0.00000
    405      58.0091      0.00000
    406      58.1766      0.00000
    407      58.3871      0.00000
    408      58.5733      0.00000
    409      58.6042      0.00000
    410      58.7544      0.00000
    411      58.8076      0.00000
    412      58.9165      0.00000
    413      59.0983      0.00000
    414      59.2001      0.00000
    415      59.3086      0.00000
    416      59.5024      0.00000
    417      59.5989      0.00000
    418      59.7044      0.00000
    419      59.8129      0.00000
    420      59.9544      0.00000
    421      60.0407      0.00000
    422      60.2799      0.00000
    423      60.4164      0.00000
    424      60.5077      0.00000
    425      60.8104      0.00000
    426      60.8550      0.00000
    427      61.0292      0.00000
    428      61.0550      0.00000
    429      61.1586      0.00000
    430      61.4897      0.00000
    431      61.5313      0.00000
    432      61.6950      0.00000
    433      61.7585      0.00000
    434      62.0548      0.00000
    435      62.0919      0.00000
    436      62.1044      0.00000
    437      62.2403      0.00000
    438      62.3901      0.00000
    439      62.4875      0.00000
    440      62.6006      0.00000
    441      62.6570      0.00000
    442      62.9788      0.00000
    443      63.1751      0.00000
    444      63.2247      0.00000
    445      63.3559      0.00000
    446      63.4190      0.00000
    447      63.6575      0.00000
    448      63.7788      0.00000
    449      63.8795      0.00000
    450      63.9889      0.00000
    451      64.1071      0.00000
    452      64.2440      0.00000
    453      64.3495      0.00000
    454      64.3914      0.00000
    455      64.5146      0.00000
    456      64.6283      0.00000
    457      64.8281      0.00000
    458      64.9905      0.00000
    459      65.0625      0.00000
    460      65.1778      0.00000
    461      65.3556      0.00000
    462      65.4011      0.00000
    463      65.4501      0.00000
    464      65.6465      0.00000
    465      65.8356      0.00000
    466      66.0495      0.00000
    467      66.1595      0.00000
    468      66.2511      0.00000
    469      66.3827      0.00000
    470      66.6247      0.00000
    471      66.7703      0.00000
    472      66.8404      0.00000
    473      66.9016      0.00000
    474      67.2146      0.00000
    475      67.4980      0.00000
    476      67.6302      0.00000
    477      67.8055      0.00000
    478      67.9717      0.00000
    479      68.1872      0.00000
    480      68.6022      0.00000
    481      68.7106      0.00000
    482      69.1042      0.00000
    483      69.2249      0.00000
    484      69.2990      0.00000
    485      69.6237      0.00000
    486      69.7152      0.00000
    487      69.8218      0.00000
    488      69.9835      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
 -7.141  -0.002   0.011  -0.016  -0.002  -7.368  -0.002   0.011
 -0.002  -7.149  -0.007  -0.011   0.012  -0.002  -7.375  -0.006
  0.011  -0.007  -7.164   0.001  -0.001   0.011  -0.006  -7.391
 -0.016  -0.011   0.001  -7.153  -0.004  -0.016  -0.011   0.001
 -0.002   0.012  -0.001  -0.004  -7.155  -0.002   0.012  -0.001
 -7.368  -0.002   0.011  -0.016  -0.002  -7.585  -0.002   0.011
 -0.002  -7.375  -0.006  -0.011   0.012  -0.002  -7.592  -0.006
  0.011  -0.006  -7.391   0.001  -0.001   0.011  -0.006  -7.607
 -0.016  -0.011   0.001  -7.380  -0.004  -0.016  -0.011   0.001
 -0.002   0.012  -0.001  -0.004  -7.381  -0.002   0.012  -0.001
  0.008   0.011   0.008   0.004   0.001   0.008   0.012   0.008
  0.016   0.022   0.016   0.009   0.002   0.016   0.022   0.017
 -0.036   0.075   0.000  -0.006  -0.029  -0.036   0.076   0.001
 -0.006   0.046   0.110  -0.052  -0.002  -0.007   0.046   0.111
  0.016  -0.006   0.017   0.072  -0.045   0.016  -0.007   0.017
 -0.048   0.100  -0.001  -0.008  -0.038  -0.048   0.100  -0.001
 -0.008   0.059   0.143  -0.066  -0.002  -0.008   0.060   0.144
  0.023  -0.008   0.023   0.095  -0.058   0.023  -0.008   0.023
 total augmentation occupancy for first ion, spin component:           1
  2.264  -0.186  -0.024   0.369  -0.136  -3.381   0.176   0.023  -0.444   0.127  -0.098  -0.010   0.103  -0.047  -0.060  -0.003
 -0.186   2.284  -0.137   0.518  -0.382   0.186  -3.350   0.097  -0.583   0.511  -0.177  -0.013  -0.170   0.008  -0.022  -0.004
 -0.024  -0.137   2.495  -0.016   0.025   0.020   0.114  -3.551   0.077  -0.032   0.018  -0.014   0.068  -0.001  -0.084  -0.012
  0.369   0.518  -0.016   2.459  -0.336  -0.430  -0.579   0.081  -3.499   0.428   0.185  -0.002  -0.018   0.035  -0.154   0.005
 -0.136  -0.382   0.025  -0.336   2.409   0.138   0.504  -0.041   0.442  -3.498  -0.015  -0.002  -0.032  -0.000  -0.001   0.016
 -3.381   0.186   0.020  -0.430   0.138   5.514  -0.204  -0.114   0.472  -0.137   0.202   0.019  -0.065   0.041   0.064  -0.010
  0.176  -3.350   0.114  -0.579   0.504  -0.204   5.440   0.025   0.569  -0.684   0.299   0.032   0.177  -0.010   0.029   0.024
  0.023   0.097  -3.551   0.081  -0.041  -0.114   0.025   5.562  -0.188   0.000  -0.152   0.030  -0.085   0.074   0.078   0.021
 -0.444  -0.583   0.077  -3.499   0.442   0.472   0.569  -0.188   5.470  -0.602  -0.409  -0.000   0.023  -0.042   0.156  -0.010
  0.127   0.511  -0.032   0.428  -3.498  -0.137  -0.684   0.000  -0.602   5.442  -0.001   0.002   0.014  -0.014  -0.035  -0.022
 -0.098  -0.177   0.018   0.185  -0.015   0.202   0.299  -0.152  -0.409  -0.001   2.028  -0.084   0.004  -0.023   0.039   0.007
 -0.010  -0.013  -0.014  -0.002  -0.002   0.019   0.032   0.030  -0.000   0.002  -0.084   0.006   0.001  -0.001   0.001  -0.000
  0.103  -0.170   0.068  -0.018  -0.032  -0.065   0.177  -0.085   0.023   0.014   0.004   0.001   0.277  -0.023  -0.009  -0.030
 -0.047   0.008  -0.001   0.035  -0.000   0.041  -0.010   0.074  -0.042  -0.014  -0.023  -0.001  -0.023   0.251   0.011   0.004
 -0.060  -0.022  -0.084  -0.154  -0.001   0.064   0.029   0.078   0.156  -0.035   0.039   0.001  -0.009   0.011   0.273   0.003
 -0.003  -0.004  -0.012   0.005   0.016  -0.010   0.024   0.021  -0.010  -0.022   0.007  -0.000  -0.030   0.004   0.003   0.004
  0.008  -0.024  -0.035   0.017   0.001  -0.012   0.047   0.063  -0.037  -0.002   0.018   0.000   0.003  -0.025  -0.002   0.000
  0.006   0.004   0.007  -0.001   0.017  -0.005  -0.010  -0.004   0.019  -0.027  -0.017   0.000   0.002  -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
 -----------------------------------------------------------------------------------------------
   -.403E+02 -.625E+02 0.413E+02   0.429E+02 0.610E+02 -.456E+02   -.250E+01 0.762E+00 0.301E+01   0.129E-01 -.187E-02 -.725E-02
   0.515E+02 -.550E+02 0.144E+02   -.524E+02 0.543E+02 -.142E+02   0.901E+00 0.726E-02 0.169E+01   -.138E-01 -.763E-02 -.114E-01
   0.295E+02 0.248E+02 -.427E+02   -.294E+02 -.239E+02 0.418E+02   0.243E+00 -.914E+00 -.153E+01   -.115E-01 -.794E-04 0.489E-02
   -.529E+01 0.638E+02 0.279E+02   0.616E+01 -.639E+02 -.272E+02   0.148E+01 0.489E-01 -.967E+00   -.155E-01 0.207E-02 0.487E-02
   0.750E+02 -.892E+02 -.508E+02   -.734E+02 0.882E+02 0.535E+02   -.171E+01 -.392E+00 -.517E+00   -.263E-01 -.151E-01 0.259E-01
   -.344E+02 0.348E+02 -.545E+02   0.353E+02 -.366E+02 0.536E+02   0.604E+00 0.128E+01 -.540E-01   0.189E-01 -.178E-02 0.449E-02
   0.300E+02 0.782E+01 0.921E+02   -.301E+02 -.746E+01 -.956E+02   -.332E-01 -.421E+00 0.114E+01   0.260E-01 -.128E-02 -.787E-02
   -.653E+02 0.126E+03 -.913E+02   0.616E+02 -.125E+03 0.956E+02   0.148E+01 -.115E+01 -.557E+00   0.192E-01 0.801E-02 0.189E-01
   0.219E+02 -.333E+02 -.243E+02   -.214E+02 0.326E+02 0.245E+02   -.176E+00 0.312E+00 -.682E+00   -.565E-02 -.565E-03 0.300E-02
   -.237E+02 0.462E+02 0.525E+02   0.237E+02 -.451E+02 -.527E+02   -.125E+01 0.776E+00 -.178E+01   0.836E-02 0.470E-02 -.878E-02
   -.237E+01 0.640E+01 0.456E+02   0.284E+01 -.759E+01 -.460E+02   0.178E-01 -.688E+00 -.113E+01   -.764E-02 0.163E-02 -.297E-02
   0.190E+02 0.384E+02 -.113E+02   -.191E+02 -.389E+02 0.127E+02   0.652E+00 0.214E+01 0.164E+01   -.109E-01 0.627E-02 -.933E-02
   -.645E+02 -.716E+02 -.485E+02   0.646E+02 0.722E+02 0.492E+02   0.221E+00 0.464E+00 0.547E+00   0.134E-01 -.433E-02 0.975E-02
   0.196E+02 -.244E+02 0.331E+02   -.206E+02 0.263E+02 -.301E+02   -.614E+00 -.567E+00 -.176E+01   0.890E-02 0.180E-02 -.467E-02
   0.105E+02 0.312E+02 -.381E+02   -.100E+02 -.318E+02 0.362E+02   0.102E+01 -.827E+00 0.850E-01   -.391E-02 0.654E-02 0.102E-01
   -.206E+02 -.448E+02 0.559E+02   0.192E+02 0.455E+02 -.557E+02   -.914E+00 0.901E+00 -.541E+00   -.159E-02 -.505E-02 -.138E-01
 -----------------------------------------------------------------------------------------------
   0.574E+00 -.171E+01 0.139E+01   -.320E-13 -.128E-12 -.213E-13   -.579E+00 0.173E+01 -.141E+01   0.109E-01 -.662E-02 0.159E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.72777      4.13098      6.34166         0.124464     -0.739667     -1.332977
      3.52796      3.05673      0.05126        -0.004569     -0.728517      1.843281
      2.27958      1.31817      4.95327         0.327239     -0.066624     -2.364679
      2.93712      0.79497      2.32626         2.336396     -0.073241     -0.270081
      3.32143      3.25705      3.28863        -0.120941     -1.373459      2.258119
      5.47415      1.68382      5.14976         1.563359     -0.499017     -0.893985
      5.30574      1.83271      1.84728        -0.142770     -0.066002     -2.423589
      0.55511      0.33193      2.97992        -2.184660     -0.221367      3.764981
      1.77407      4.41261      5.19918         0.411983     -0.362037     -0.471115
      0.57612      6.35232      0.22884        -1.242235      1.858172     -2.049757
      1.89425      4.86733      1.98741         0.475912     -1.875152     -1.600553
      3.51144      6.23101      6.37891         0.515788      1.570592      3.040250
      6.39254      3.57289      3.42763         0.351120      1.074695      1.292479
      5.10783      5.01730      1.87841        -1.640546      1.346869      1.254819
      4.29680      5.77848      4.19736         1.513368     -1.407464     -1.767457
      1.36007      2.33281      0.98761        -2.278122      1.568930     -0.286004
 -----------------------------------------------------------------------------------
    total drift:                                0.005786      0.006712     -0.006267


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.26802058 eV

  energy  without entropy=     -175.27649537  energy(sigma->0) =     -175.27084551
 
 d Force = 0.3448308E-01[ 0.187E-01, 0.502E-01]  d Energy = 0.3454171E-01-0.586E-04
 d Force = 0.3635559E+01[ 0.345E+01, 0.382E+01]  d Ewald  = 0.3635460E+01 0.990E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9937

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.268021  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.553544 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    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.987
     LOOP+:  cpu time    3.40: real time    3.42


----------------------------------------- Iteration   49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.27: 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    1.32: real time    1.32

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3543019E-01  (-0.2740238E-03)
 number of electron     111.9999993 magnetization 
 augmentation part       25.2795098 magnetization 

 Broyden mixing:
  rms(total) = 0.44038E-02    rms(broyden)= 0.43944E-02
  rms(prec ) = 0.48270E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6526.04571075
  -Hartree energ DENC   =      -952.52196889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30073869
  PAW double counting   =     15332.59749007   -14480.02384379
  entropy T*S    EENTRO =         0.00849084
  eigenvalues    EBANDS =      -258.34829983
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.30345057 eV

  energy without entropy =     -175.31194141  energy(sigma->0) =     -175.30628085


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




----------------------------------------- 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    0.37: 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) :-0.5574853E-03  (-0.6037050E-03)
 number of electron     111.9999993 magnetization 
 augmentation part       25.2792158 magnetization 

 Broyden mixing:
  rms(total) = 0.29125E-02    rms(broyden)= 0.29101E-02
  rms(prec ) = 0.33516E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3946
  1.3946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6526.04571075
  -Hartree energ DENC   =      -952.52531249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30069604
  PAW double counting   =     15331.53379992   -14478.95979613
  entropy T*S    EENTRO =         0.00850973
  eigenvalues    EBANDS =      -258.34593277
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.30400806 eV

  energy without entropy =     -175.31251779  energy(sigma->0) =     -175.30684463


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




----------------------------------------- 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    0.34: 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    0.64: real time    0.65

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.4980475E-05  (-0.1543948E-04)
 number of electron     111.9999993 magnetization 
 augmentation part       25.2792158 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6526.04571075
  -Hartree energ DENC   =      -952.52865907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30028580
  PAW double counting   =     15331.00215052   -14478.42794705
  entropy T*S    EENTRO =         0.00850702
  eigenvalues    EBANDS =      -258.34318841
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.30400308 eV

  energy without entropy =     -175.31251010  energy(sigma->0) =     -175.30683875


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




 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 -36.2095       2 -36.7748       3 -36.4586       4 -36.3034       5 -33.8637
       6 -34.3126       7 -33.8598       8 -33.5985       9 -34.6603      10 -34.6604
      11 -34.5176      12 -34.4303      13 -38.7518      14 -38.7774      15 -38.6264
      16 -38.8765
 
 
 
 E-fermi :   6.5308     XC(G=0): -12.6395     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7631      2.00000
      2     -24.6986      2.00000
      3     -24.6474      2.00000
      4     -24.5052      2.00000
      5     -24.3667      2.00000
      6     -24.3112      2.00000
      7     -24.2392      2.00000
      8     -24.2252      2.00000
      9     -24.0827      2.00000
     10     -24.0078      2.00000
     11     -23.9529      2.00000
     12     -23.5190      2.00000
     13      -1.3961      2.00000
     14       1.1652      2.00000
     15       1.3736      2.00000
     16       1.5605      2.00000
     17       1.6623      2.00000
     18       1.7753      2.00000
     19       1.9789      2.00000
     20       2.1198      2.00000
     21       2.2374      2.00000
     22       2.2666      2.00000
     23       2.3063      2.00000
     24       2.6452      2.00000
     25       2.7756      2.00000
     26       2.8125      2.00000
     27       2.8490      2.00000
     28       3.0492      2.00000
     29       3.1470      2.00000
     30       3.2893      2.00000
     31       3.4427      2.00000
     32       3.5066      2.00000
     33       3.5994      2.00000
     34       3.6997      2.00000
     35       3.7571      2.00000
     36       3.8091      2.00000
     37       4.0069      2.00000
     38       4.1629      2.00000
     39       4.2255      2.00000
     40       4.3364      2.00000
     41       4.4771      2.00000
     42       4.5263      2.00000
     43       4.6669      2.00000
     44       4.7177      2.00000
     45       4.8345      2.00000
     46       5.0551      2.00000
     47       5.1898      2.00000
     48       5.2720      2.00000
     49       5.4715      2.00000
     50       5.5769      2.00000
     51       5.7333      2.00000
     52       5.7728      2.00000
     53       5.9678      2.00000
     54       6.0279      2.00000
     55       6.2635      2.00749
     56       6.4312      1.99262
     57       6.9048     -0.00011
     58       7.0892     -0.00000
     59       7.1412     -0.00000
     60       7.2614     -0.00000
     61       7.4454     -0.00000
     62       7.5397     -0.00000
     63       7.5852     -0.00000
     64       7.8100     -0.00000
     65       7.9822     -0.00000
     66       8.0126     -0.00000
     67       8.1076     -0.00000
     68       8.1805     -0.00000
     69       8.4040     -0.00000
     70       8.4396     -0.00000
     71       8.6712     -0.00000
     72       8.7099     -0.00000
     73       8.7558     -0.00000
     74       8.8275     -0.00000
     75       8.9561     -0.00000
     76       9.1875     -0.00000
     77       9.4301     -0.00000
     78       9.4500     -0.00000
     79       9.5218     -0.00000
     80       9.6518     -0.00000
     81       9.7742     -0.00000
     82       9.8283      0.00000
     83       9.9994      0.00000
     84      10.1843      0.00000
     85      10.2682      0.00000
     86      10.3478      0.00000
     87      10.4187      0.00000
     88      10.5225      0.00000
     89      10.6572      0.00000
     90      10.7059      0.00000
     91      10.7175      0.00000
     92      10.7959      0.00000
     93      10.9953      0.00000
     94      11.2168      0.00000
     95      11.3213      0.00000
     96      11.3754      0.00000
     97      11.6719      0.00000
     98      11.7693      0.00000
     99      11.9548      0.00000
    100      12.0961      0.00000
    101      12.3591      0.00000
    102      12.4992      0.00000
    103      12.6821      0.00000
    104      12.8787      0.00000
    105      13.2662      0.00000
    106      14.7557      0.00000
    107      15.0551      0.00000
    108      15.9778      0.00000
    109      16.2053      0.00000
    110      16.2607      0.00000
    111      16.6149      0.00000
    112      17.0004      0.00000
    113      17.2492      0.00000
    114      17.4601      0.00000
    115      17.7932      0.00000
    116      18.2847      0.00000
    117      18.3640      0.00000
    118      18.5407      0.00000
    119      18.7938      0.00000
    120      18.8990      0.00000
    121      19.1704      0.00000
    122      19.1972      0.00000
    123      19.6203      0.00000
    124      20.1167      0.00000
    125      20.3587      0.00000
    126      20.3666      0.00000
    127      20.4419      0.00000
    128      20.5324      0.00000
    129      20.5699      0.00000
    130      20.6422      0.00000
    131      20.7390      0.00000
    132      20.8495      0.00000
    133      21.1301      0.00000
    134      21.4359      0.00000
    135      21.6870      0.00000
    136      21.7879      0.00000
    137      21.9784      0.00000
    138      22.2318      0.00000
    139      22.4378      0.00000
    140      22.6268      0.00000
    141      22.7940      0.00000
    142      22.9099      0.00000
    143      23.0043      0.00000
    144      23.2784      0.00000
    145      23.5196      0.00000
    146      23.5592      0.00000
    147      23.8757      0.00000
    148      24.0805      0.00000
    149      24.1652      0.00000
    150      24.3010      0.00000
    151      24.6675      0.00000
    152      24.7879      0.00000
    153      24.9745      0.00000
    154      25.2955      0.00000
    155      25.4924      0.00000
    156      25.6811      0.00000
    157      25.7920      0.00000
    158      25.9008      0.00000
    159      26.1458      0.00000
    160      26.4272      0.00000
    161      26.6876      0.00000
    162      26.7593      0.00000
    163      26.9704      0.00000
    164      27.2027      0.00000
    165      27.2567      0.00000
    166      27.5930      0.00000
    167      27.8044      0.00000
    168      28.1089      0.00000
    169      28.2100      0.00000
    170      28.4824      0.00000
    171      28.6135      0.00000
    172      28.9155      0.00000
    173      28.9307      0.00000
    174      29.1802      0.00000
    175      29.3198      0.00000
    176      29.3931      0.00000
    177      29.5291      0.00000
    178      29.8517      0.00000
    179      30.0141      0.00000
    180      30.1613      0.00000
    181      30.2959      0.00000
    182      30.5164      0.00000
    183      30.6328      0.00000
    184      31.0054      0.00000
    185      31.3293      0.00000
    186      31.4233      0.00000
    187      31.6234      0.00000
    188      31.8705      0.00000
    189      31.9995      0.00000
    190      32.0829      0.00000
    191      32.3543      0.00000
    192      32.4624      0.00000
    193      32.6884      0.00000
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    195      32.9143      0.00000
    196      33.1052      0.00000
    197      33.1662      0.00000
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    199      33.5968      0.00000
    200      33.8803      0.00000
    201      33.9599      0.00000
    202      33.9886      0.00000
    203      34.1241      0.00000
    204      34.2050      0.00000
    205      34.4197      0.00000
    206      34.4973      0.00000
    207      34.5962      0.00000
    208      34.6225      0.00000
    209      34.7799      0.00000
    210      34.8777      0.00000
    211      34.9318      0.00000
    212      35.1344      0.00000
    213      35.1906      0.00000
    214      35.3825      0.00000
    215      35.7503      0.00000
    216      35.7911      0.00000
    217      35.8762      0.00000
    218      35.9682      0.00000
    219      36.2684      0.00000
    220      36.3506      0.00000
    221      36.5999      0.00000
    222      36.7907      0.00000
    223      36.9078      0.00000
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    230      37.9429      0.00000
    231      38.0537      0.00000
    232      38.2105      0.00000
    233      38.3137      0.00000
    234      38.5350      0.00000
    235      38.7788      0.00000
    236      38.8232      0.00000
    237      39.0054      0.00000
    238      39.0606      0.00000
    239      39.2344      0.00000
    240      39.3999      0.00000
    241      39.4610      0.00000
    242      39.4713      0.00000
    243      39.6717      0.00000
    244      39.8502      0.00000
    245      39.9895      0.00000
    246      40.1197      0.00000
    247      40.2234      0.00000
    248      40.2569      0.00000
    249      40.3551      0.00000
    250      40.5124      0.00000
    251      40.7052      0.00000
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    253      41.1118      0.00000
    254      41.2501      0.00000
    255      41.3871      0.00000
    256      41.4439      0.00000
    257      41.4861      0.00000
    258      41.5193      0.00000
    259      41.5692      0.00000
    260      41.6164      0.00000
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    262      41.6858      0.00000
    263      41.7018      0.00000
    264      41.7674      0.00000
    265      41.7889      0.00000
    266      41.8068      0.00000
    267      41.8322      0.00000
    268      41.8652      0.00000
    269      41.8890      0.00000
    270      41.9269      0.00000
    271      41.9558      0.00000
    272      41.9713      0.00000
    273      42.0630      0.00000
    274      42.0704      0.00000
    275      42.1412      0.00000
    276      42.1712      0.00000
    277      42.2016      0.00000
    278      42.2244      0.00000
    279      42.2486      0.00000
    280      42.2662      0.00000
    281      42.3283      0.00000
    282      42.3305      0.00000
    283      42.3877      0.00000
    284      42.4069      0.00000
    285      42.4090      0.00000
    286      42.4907      0.00000
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    290      42.7427      0.00000
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    292      42.8836      0.00000
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    294      43.2557      0.00000
    295      43.3932      0.00000
    296      43.5634      0.00000
    297      43.6733      0.00000
    298      44.0134      0.00000
    299      44.1695      0.00000
    300      44.2321      0.00000
    301      44.4213      0.00000
    302      44.5385      0.00000
    303      44.6768      0.00000
    304      44.9339      0.00000
    305      45.0746      0.00000
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    307      45.2895      0.00000
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    310      45.8790      0.00000
    311      45.9497      0.00000
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    314      46.4545      0.00000
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    316      46.7370      0.00000
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    318      46.9939      0.00000
    319      47.1570      0.00000
    320      47.2121      0.00000
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    323      47.4211      0.00000
    324      47.5225      0.00000
    325      47.6040      0.00000
    326      47.6193      0.00000
    327      47.6348      0.00000
    328      47.7104      0.00000
    329      47.7547      0.00000
    330      47.8166      0.00000
    331      47.8531      0.00000
    332      47.9150      0.00000
    333      48.0300      0.00000
    334      48.1091      0.00000
    335      48.1439      0.00000
    336      48.1759      0.00000
    337      48.3317      0.00000
    338      48.4759      0.00000
    339      48.6437      0.00000
    340      48.6997      0.00000
    341      48.8290      0.00000
    342      48.9253      0.00000
    343      49.2408      0.00000
    344      49.3516      0.00000
    345      49.4424      0.00000
    346      49.5711      0.00000
    347      49.8649      0.00000
    348      49.9148      0.00000
    349      50.2216      0.00000
    350      50.3906      0.00000
    351      50.4910      0.00000
    352      50.5951      0.00000
    353      50.8093      0.00000
    354      50.9346      0.00000
    355      51.0943      0.00000
    356      51.2783      0.00000
    357      51.3542      0.00000
    358      51.4922      0.00000
    359      51.7466      0.00000
    360      51.9206      0.00000
    361      52.2751      0.00000
    362      52.2869      0.00000
    363      52.3444      0.00000
    364      52.4595      0.00000
    365      52.5004      0.00000
    366      52.8791      0.00000
    367      52.9398      0.00000
    368      53.0203      0.00000
    369      53.2339      0.00000
    370      53.4023      0.00000
    371      53.5032      0.00000
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    381      54.8041      0.00000
    382      54.8558      0.00000
    383      54.9755      0.00000
    384      55.1249      0.00000
    385      55.2259      0.00000
    386      55.3586      0.00000
    387      55.4770      0.00000
    388      55.5922      0.00000
    389      55.7966      0.00000
    390      55.9766      0.00000
    391      56.1346      0.00000
    392      56.3215      0.00000
    393      56.4176      0.00000
    394      56.5788      0.00000
    395      56.7191      0.00000
    396      56.8325      0.00000
    397      56.9743      0.00000
    398      57.1431      0.00000
    399      57.3172      0.00000
    400      57.4616      0.00000
    401      57.6313      0.00000
    402      57.6627      0.00000
    403      57.7336      0.00000
    404      57.9715      0.00000
    405      58.0089      0.00000
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    409      58.5974      0.00000
    410      58.7161      0.00000
    411      58.7858      0.00000
    412      58.9133      0.00000
    413      59.0840      0.00000
    414      59.1869      0.00000
    415      59.3330      0.00000
    416      59.4873      0.00000
    417      59.5746      0.00000
    418      59.7313      0.00000
    419      59.8177      0.00000
    420      59.9878      0.00000
    421      60.0545      0.00000
    422      60.2934      0.00000
    423      60.4205      0.00000
    424      60.5316      0.00000
    425      60.7840      0.00000
    426      60.8601      0.00000
    427      61.0276      0.00000
    428      61.0755      0.00000
    429      61.1851      0.00000
    430      61.4623      0.00000
    431      61.5165      0.00000
    432      61.6713      0.00000
    433      61.7661      0.00000
    434      62.0294      0.00000
    435      62.0738      0.00000
    436      62.1051      0.00000
    437      62.2262      0.00000
    438      62.3933      0.00000
    439      62.4686      0.00000
    440      62.6110      0.00000
    441      62.6816      0.00000
    442      62.9663      0.00000
    443      63.1832      0.00000
    444      63.2243      0.00000
    445      63.3731      0.00000
    446      63.4196      0.00000
    447      63.6688      0.00000
    448      63.7666      0.00000
    449      63.8838      0.00000
    450      63.9890      0.00000
    451      64.0959      0.00000
    452      64.2311      0.00000
    453      64.3332      0.00000
    454      64.3763      0.00000
    455      64.5226      0.00000
    456      64.6555      0.00000
    457      64.8356      0.00000
    458      64.9746      0.00000
    459      65.0638      0.00000
    460      65.1900      0.00000
    461      65.3410      0.00000
    462      65.3993      0.00000
    463      65.4608      0.00000
    464      65.6703      0.00000
    465      65.8271      0.00000
    466      66.0552      0.00000
    467      66.1462      0.00000
    468      66.2359      0.00000
    469      66.3865      0.00000
    470      66.6197      0.00000
    471      66.7593      0.00000
    472      66.8232      0.00000
    473      66.9137      0.00000
    474      67.2006      0.00000
    475      67.4960      0.00000
    476      67.6381      0.00000
    477      67.7976      0.00000
    478      67.9862      0.00000
    479      68.1912      0.00000
    480      68.6218      0.00000
    481      68.7340      0.00000
    482      69.1340      0.00000
    483      69.2217      0.00000
    484      69.3045      0.00000
    485      69.6095      0.00000
    486      69.7905      0.00000
    487      70.0149      0.00000
    488      70.1353      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
 -7.143  -0.003   0.011  -0.016  -0.002  -7.370  -0.003   0.011
 -0.003  -7.149  -0.006  -0.011   0.011  -0.003  -7.376  -0.005
  0.011  -0.006  -7.164   0.000  -0.001   0.011  -0.005  -7.391
 -0.016  -0.011   0.000  -7.154  -0.005  -0.016  -0.011   0.000
 -0.002   0.011  -0.001  -0.005  -7.157  -0.002   0.011  -0.001
 -7.370  -0.003   0.011  -0.016  -0.002  -7.587  -0.003   0.010
 -0.003  -7.376  -0.005  -0.011   0.011  -0.003  -7.592  -0.005
  0.011  -0.005  -7.391   0.000  -0.001   0.010  -0.005  -7.607
 -0.016  -0.011   0.000  -7.381  -0.005  -0.016  -0.011   0.000
 -0.002   0.011  -0.001  -0.005  -7.384  -0.002   0.011  -0.001
  0.008   0.010   0.007   0.005   0.001   0.008   0.011   0.007
  0.016   0.020   0.015   0.011   0.002   0.016   0.020   0.015
 -0.034   0.068   0.001  -0.006  -0.026  -0.034   0.068   0.002
 -0.006   0.041   0.101  -0.049  -0.002  -0.006   0.041   0.101
  0.013  -0.006   0.017   0.065  -0.044   0.013  -0.006   0.017
 -0.045   0.091   0.000  -0.007  -0.034  -0.046   0.091   0.000
 -0.007   0.052   0.131  -0.062  -0.002  -0.007   0.053   0.132
  0.019  -0.007   0.022   0.087  -0.056   0.018  -0.007   0.022
 total augmentation occupancy for first ion, spin component:           1
  2.271  -0.182  -0.040   0.373  -0.143  -3.387   0.168   0.045  -0.446   0.136  -0.093  -0.010   0.103  -0.044  -0.059  -0.003
 -0.182   2.276  -0.104   0.498  -0.369   0.177  -3.336   0.056  -0.558   0.494  -0.188  -0.010  -0.164   0.005  -0.019  -0.002
 -0.040  -0.104   2.493  -0.040   0.025   0.042   0.072  -3.545   0.108  -0.031   0.003  -0.012   0.063   0.002  -0.081  -0.012
  0.373   0.498  -0.040   2.439  -0.314  -0.431  -0.553   0.110  -3.474   0.398   0.183  -0.003  -0.015   0.039  -0.148   0.004
 -0.143  -0.369   0.025  -0.314   2.403   0.147   0.488  -0.039   0.411  -3.491  -0.013  -0.002  -0.037   0.000  -0.003   0.015
 -3.387   0.177   0.042  -0.431   0.147   5.521  -0.189  -0.144   0.466  -0.146   0.194   0.020  -0.064   0.037   0.062  -0.010
  0.168  -3.336   0.072  -0.553   0.488  -0.189   5.418   0.074   0.539  -0.666   0.312   0.028   0.172  -0.003   0.024   0.020
  0.045   0.056  -3.545   0.110  -0.039  -0.144   0.074   5.549  -0.223  -0.003  -0.138   0.025  -0.076   0.072   0.073   0.020
 -0.446  -0.558   0.108  -3.474   0.411   0.466   0.539  -0.223   5.436  -0.566  -0.409   0.002   0.018  -0.048   0.151  -0.009
  0.136   0.494  -0.031   0.398  -3.491  -0.146  -0.666  -0.003  -0.566   5.434   0.000   0.002   0.020  -0.015  -0.033  -0.021
 -0.093  -0.188   0.003   0.183  -0.013   0.194   0.312  -0.138  -0.409   0.000   2.042  -0.085   0.003  -0.022   0.040   0.007
 -0.010  -0.010  -0.012  -0.003  -0.002   0.020   0.028   0.025   0.002   0.002  -0.085   0.006   0.001  -0.001   0.000  -0.000
  0.103  -0.164   0.063  -0.015  -0.037  -0.064   0.172  -0.076   0.018   0.020   0.003   0.001   0.276  -0.022  -0.010  -0.030
 -0.044   0.005   0.002   0.039   0.000   0.037  -0.003   0.072  -0.048  -0.015  -0.022  -0.001  -0.022   0.254   0.010   0.004
 -0.059  -0.019  -0.081  -0.148  -0.003   0.062   0.024   0.073   0.151  -0.033   0.040   0.000  -0.010   0.010   0.273   0.003
 -0.003  -0.002  -0.012   0.004   0.015  -0.010   0.020   0.020  -0.009  -0.021   0.007  -0.000  -0.030   0.004   0.003   0.004
  0.008  -0.022  -0.032   0.015   0.001  -0.011   0.042   0.056  -0.033  -0.001   0.017   0.000   0.003  -0.025  -0.002   0.000
  0.007   0.004   0.007   0.000   0.016  -0.007  -0.008  -0.003   0.015  -0.026  -0.016   0.000   0.002  -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
 -----------------------------------------------------------------------------------------------
   -.403E+02 -.637E+02 0.376E+02   0.428E+02 0.625E+02 -.414E+02   -.254E+01 0.689E+00 0.283E+01   0.837E-02 0.404E-02 -.107E-01
   0.535E+02 -.541E+02 0.112E+02   -.546E+02 0.533E+02 -.109E+02   0.909E+00 -.182E-01 0.172E+01   0.170E-02 0.800E-02 -.102E-01
   0.283E+02 0.236E+02 -.435E+02   -.282E+02 -.226E+02 0.427E+02   0.295E+00 -.872E+00 -.145E+01   -.737E-02 -.200E-02 -.512E-02
   -.441E+01 0.621E+02 0.293E+02   0.520E+01 -.622E+02 -.287E+02   0.150E+01 0.833E-01 -.103E+01   -.596E-02 -.604E-02 0.972E-02
   0.768E+02 -.877E+02 -.467E+02   -.753E+02 0.866E+02 0.492E+02   -.167E+01 -.415E+00 -.466E+00   -.743E-02 0.235E-01 0.166E-01
   -.342E+02 0.361E+02 -.548E+02   0.352E+02 -.380E+02 0.539E+02   0.544E+00 0.130E+01 -.313E-01   0.134E-01 0.353E-02 -.131E-01
   0.295E+02 0.799E+01 0.920E+02   -.294E+02 -.775E+01 -.954E+02   -.126E+00 -.377E+00 0.103E+01   0.240E-01 0.300E-02 0.152E-01
   -.654E+02 0.123E+03 -.882E+02   0.616E+02 -.122E+03 0.923E+02   0.156E+01 -.119E+01 -.513E+00   -.545E-02 -.158E-01 0.176E-01
   0.222E+02 -.328E+02 -.248E+02   -.217E+02 0.321E+02 0.250E+02   -.190E+00 0.324E+00 -.749E+00   -.597E-02 0.240E-02 -.746E-02
   -.237E+02 0.456E+02 0.506E+02   0.237E+02 -.444E+02 -.509E+02   -.131E+01 0.819E+00 -.176E+01   -.784E-03 -.646E-02 -.518E-02
   -.367E+01 0.763E+01 0.460E+02   0.420E+01 -.887E+01 -.464E+02   0.158E+00 -.707E+00 -.109E+01   -.624E-02 -.179E-02 0.705E-02
   0.191E+02 0.371E+02 -.138E+02   -.193E+02 -.376E+02 0.154E+02   0.695E+00 0.220E+01 0.173E+01   -.102E-02 -.529E-02 -.929E-02
   -.650E+02 -.700E+02 -.464E+02   0.651E+02 0.706E+02 0.471E+02   0.211E+00 0.460E+00 0.554E+00   0.426E-02 0.495E-02 0.791E-02
   0.203E+02 -.223E+02 0.351E+02   -.212E+02 0.241E+02 -.324E+02   -.676E+00 -.659E+00 -.157E+01   0.853E-02 -.399E-02 0.532E-02
   0.105E+02 0.303E+02 -.372E+02   -.994E+01 -.309E+02 0.350E+02   0.986E+00 -.842E+00 0.174E+00   0.377E-02 -.755E-02 0.507E-02
   -.231E+02 -.447E+02 0.547E+02   0.219E+02 0.453E+02 -.545E+02   -.831E+00 0.895E+00 -.549E+00   -.998E-02 0.618E-02 -.750E-03
 -----------------------------------------------------------------------------------------------
   0.479E+00 -.169E+01 0.116E+01   -.604E-13 0.284E-13 -.213E-13   -.484E+00 0.168E+01 -.119E+01   0.138E-01 0.673E-02 0.227E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.73380      4.12554      6.32616        -0.040590     -0.593552     -1.024758
      3.53636      3.05650      0.04602        -0.205869     -0.801356      1.970865
      2.27399      1.31204      4.95250         0.379886      0.069257     -2.297048
      2.93743      0.79035      2.32769         2.282151      0.054888     -0.372742
      3.32945      3.26292      3.30224        -0.194328     -1.441044      2.044704
      5.47803      1.68613      5.15289         1.526173     -0.581805     -0.949478
      5.29844      1.83364      1.84955        -0.039047     -0.129124     -2.384858
      0.55453      0.32852      2.99019        -2.180596     -0.149291      3.579356
      1.77823      4.40996      5.20182         0.350944     -0.365971     -0.542483
      0.57910      6.35084      0.22770        -1.323575      1.935233     -2.003372
      1.88664      4.86616      1.98642         0.682487     -1.952347     -1.508814
      3.51186      6.22069      6.36667         0.510420      1.672204      3.403928
      6.39207      3.57909      3.42845         0.324222      1.052916      1.263220
      5.11004      5.02865      1.87769        -1.606744      1.129582      1.123445
      4.29683      5.78132      4.19896         1.588245     -1.433051     -1.954073
      1.35157      2.33348      0.99329        -2.045447      1.538727     -0.351667
 -----------------------------------------------------------------------------------
    total drift:                                0.008331      0.005263     -0.003776


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.30400308 eV

  energy  without entropy=     -175.31251010  energy(sigma->0) =     -175.30683875
 
 d Force = 0.3592407E-01[ 0.203E-01, 0.515E-01]  d Energy = 0.3598249E-01-0.584E-04
 d Force = 0.3458435E+01[ 0.327E+01, 0.365E+01]  d Ewald  = 0.3458322E+01 0.113E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9934

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.304003  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.589527 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= 1.980 BETA=-0.986
     LOOP+:  cpu time    3.39: real time    3.40


----------------------------------------- Iteration   50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.36: real time    1.36
       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    1.40: real time    1.40

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3659580E-01  (-0.1639288E-03)
 number of electron     111.9999992 magnetization 
 augmentation part       25.2751805 magnetization 

 Broyden mixing:
  rms(total) = 0.34442E-02    rms(broyden)= 0.34262E-02
  rms(prec ) = 0.45967E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6529.27729806
  -Hartree energ DENC   =      -949.46804205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.33221375
  PAW double counting   =     15308.23329376   -14455.65107902
  entropy T*S    EENTRO =         0.00976155
  eigenvalues    EBANDS =      -258.18615675
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.34060386 eV

  energy without entropy =     -175.35036540  energy(sigma->0) =     -175.34385771


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




----------------------------------------- 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    0.37: 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) :-0.4514379E-03  (-0.4999645E-03)
 number of electron     111.9999992 magnetization 
 augmentation part       25.2751110 magnetization 

 Broyden mixing:
  rms(total) = 0.26663E-02    rms(broyden)= 0.26634E-02
  rms(prec ) = 0.38694E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  0.8073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6529.27729806
  -Hartree energ DENC   =      -949.47262451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.33161918
  PAW double counting   =     15308.43069907   -14455.84857545
  entropy T*S    EENTRO =         0.00974430
  eigenvalues    EBANDS =      -258.18251193
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.34105530 eV

  energy without entropy =     -175.35079959  energy(sigma->0) =     -175.34430340


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




----------------------------------------- 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    0.34: 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    0.63: real time    0.64

 eigenvalue-minimisations  :   873
 total energy-change (2. order) : 0.2404041E-05  (-0.1317231E-04)
 number of electron     111.9999992 magnetization 
 augmentation part       25.2751110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6529.27729806
  -Hartree energ DENC   =      -949.46609170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.33184278
  PAW double counting   =     15308.49478976   -14455.91335171
  entropy T*S    EENTRO =         0.00974090
  eigenvalues    EBANDS =      -258.18812976
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.34105289 eV

  energy without entropy =     -175.35079379  energy(sigma->0) =     -175.34429986


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




 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 -36.2200       2 -36.7709       3 -36.4563       4 -36.2964       5 -33.8816
       6 -34.3068       7 -33.8664       8 -33.6089       9 -34.6359      10 -34.6636
      11 -34.5250      12 -34.4224      13 -38.7559      14 -38.7868      15 -38.6158
      16 -38.8729
 
 
 
 E-fermi :   6.5209     XC(G=0): -12.6407     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7539      2.00000
      2     -24.6936      2.00000
      3     -24.6458      2.00000
      4     -24.5073      2.00000
      5     -24.3708      2.00000
      6     -24.3198      2.00000
      7     -24.2486      2.00000
      8     -24.2370      2.00000
      9     -24.0872      2.00000
     10     -24.0136      2.00000
     11     -23.9616      2.00000
     12     -23.5401      2.00000
     13      -1.3973      2.00000
     14       1.1671      2.00000
     15       1.3809      2.00000
     16       1.5611      2.00000
     17       1.6735      2.00000
     18       1.7798      2.00000
     19       1.9848      2.00000
     20       2.1299      2.00000
     21       2.2482      2.00000
     22       2.2743      2.00000
     23       2.3144      2.00000
     24       2.6642      2.00000
     25       2.7695      2.00000
     26       2.8055      2.00000
     27       2.8628      2.00000
     28       3.0622      2.00000
     29       3.1377      2.00000
     30       3.2930      2.00000
     31       3.4567      2.00000
     32       3.5062      2.00000
     33       3.6030      2.00000
     34       3.6944      2.00000
     35       3.7504      2.00000
     36       3.8133      2.00000
     37       4.0251      2.00000
     38       4.1620      2.00000
     39       4.2197      2.00000
     40       4.3265      2.00000
     41       4.4764      2.00000
     42       4.5306      2.00000
     43       4.6520      2.00000
     44       4.7233      2.00000
     45       4.8292      2.00000
     46       5.0679      2.00000
     47       5.1907      2.00000
     48       5.2774      2.00000
     49       5.4735      2.00000
     50       5.5707      2.00000
     51       5.7346      2.00000
     52       5.7847      2.00000
     53       5.9752      2.00000
     54       6.0299      2.00000
     55       6.2785      2.01553
     56       6.4233      1.98455
     57       6.9009     -0.00008
     58       7.0942     -0.00000
     59       7.1189     -0.00000
     60       7.2708     -0.00000
     61       7.4380     -0.00000
     62       7.5259     -0.00000
     63       7.5804     -0.00000
     64       7.7981     -0.00000
     65       7.9666     -0.00000
     66       8.0145     -0.00000
     67       8.1154     -0.00000
     68       8.1788     -0.00000
     69       8.3891     -0.00000
     70       8.4384     -0.00000
     71       8.6529     -0.00000
     72       8.7154     -0.00000
     73       8.7673     -0.00000
     74       8.8279     -0.00000
     75       8.9567     -0.00000
     76       9.1909     -0.00000
     77       9.4160     -0.00000
     78       9.4511     -0.00000
     79       9.5187     -0.00000
     80       9.6631     -0.00000
     81       9.7824     -0.00000
     82       9.8281      0.00000
     83      10.0093      0.00000
     84      10.1778      0.00000
     85      10.2553      0.00000
     86      10.3435      0.00000
     87      10.4202      0.00000
     88      10.5197      0.00000
     89      10.6591      0.00000
     90      10.6860      0.00000
     91      10.7153      0.00000
     92      10.7904      0.00000
     93      10.9820      0.00000
     94      11.2233      0.00000
     95      11.3129      0.00000
     96      11.3570      0.00000
     97      11.6704      0.00000
     98      11.7687      0.00000
     99      11.9441      0.00000
    100      12.0999      0.00000
    101      12.3522      0.00000
    102      12.5032      0.00000
    103      12.7020      0.00000
    104      12.8792      0.00000
    105      13.2754      0.00000
    106      14.7519      0.00000
    107      15.0251      0.00000
    108      15.9975      0.00000
    109      16.1993      0.00000
    110      16.2719      0.00000
    111      16.6222      0.00000
    112      17.0225      0.00000
    113      17.2561      0.00000
    114      17.4610      0.00000
    115      17.8148      0.00000
    116      18.2960      0.00000
    117      18.3717      0.00000
    118      18.5362      0.00000
    119      18.7880      0.00000
    120      18.9040      0.00000
    121      19.1597      0.00000
    122      19.1980      0.00000
    123      19.6444      0.00000
    124      20.0995      0.00000
    125      20.3549      0.00000
    126      20.3938      0.00000
    127      20.4425      0.00000
    128      20.5258      0.00000
    129      20.5573      0.00000
    130      20.6501      0.00000
    131      20.7364      0.00000
    132      20.8405      0.00000
    133      21.1287      0.00000
    134      21.4235      0.00000
    135      21.6925      0.00000
    136      21.7825      0.00000
    137      21.9816      0.00000
    138      22.2308      0.00000
    139      22.4346      0.00000
    140      22.6422      0.00000
    141      22.7840      0.00000
    142      22.9107      0.00000
    143      23.0015      0.00000
    144      23.2887      0.00000
    145      23.5331      0.00000
    146      23.5514      0.00000
    147      23.9027      0.00000
    148      24.0824      0.00000
    149      24.1153      0.00000
    150      24.3069      0.00000
    151      24.6646      0.00000
    152      24.8025      0.00000
    153      24.9722      0.00000
    154      25.2951      0.00000
    155      25.4863      0.00000
    156      25.6693      0.00000
    157      25.7784      0.00000
    158      25.9042      0.00000
    159      26.1481      0.00000
    160      26.4280      0.00000
    161      26.6938      0.00000
    162      26.7595      0.00000
    163      26.9492      0.00000
    164      27.1957      0.00000
    165      27.2635      0.00000
    166      27.5885      0.00000
    167      27.7640      0.00000
    168      28.0786      0.00000
    169      28.1786      0.00000
    170      28.5017      0.00000
    171      28.6237      0.00000
    172      28.9014      0.00000
    173      28.9295      0.00000
    174      29.1798      0.00000
    175      29.3269      0.00000
    176      29.3980      0.00000
    177      29.5364      0.00000
    178      29.8419      0.00000
    179      30.0507      0.00000
    180      30.1319      0.00000
    181      30.2831      0.00000
    182      30.5014      0.00000
    183      30.6213      0.00000
    184      31.0030      0.00000
    185      31.3435      0.00000
    186      31.4411      0.00000
    187      31.6162      0.00000
    188      31.8608      0.00000
    189      31.9675      0.00000
    190      32.0718      0.00000
    191      32.3584      0.00000
    192      32.4550      0.00000
    193      32.6847      0.00000
    194      32.7880      0.00000
    195      32.9190      0.00000
    196      33.1228      0.00000
    197      33.1616      0.00000
    198      33.5035      0.00000
    199      33.5766      0.00000
    200      33.8805      0.00000
    201      33.9686      0.00000
    202      33.9946      0.00000
    203      34.1416      0.00000
    204      34.2113      0.00000
    205      34.4272      0.00000
    206      34.4984      0.00000
    207      34.5916      0.00000
    208      34.6251      0.00000
    209      34.7738      0.00000
    210      34.8548      0.00000
    211      34.9121      0.00000
    212      35.1397      0.00000
    213      35.1940      0.00000
    214      35.3994      0.00000
    215      35.7368      0.00000
    216      35.7811      0.00000
    217      35.8785      0.00000
    218      35.9667      0.00000
    219      36.2501      0.00000
    220      36.3597      0.00000
    221      36.5960      0.00000
    222      36.7711      0.00000
    223      36.9125      0.00000
    224      37.1955      0.00000
    225      37.2778      0.00000
    226      37.4041      0.00000
    227      37.5098      0.00000
    228      37.6802      0.00000
    229      37.8730      0.00000
    230      37.9265      0.00000
    231      38.0698      0.00000
    232      38.2096      0.00000
    233      38.3267      0.00000
    234      38.5205      0.00000
    235      38.7607      0.00000
    236      38.8331      0.00000
    237      39.0197      0.00000
    238      39.0669      0.00000
    239      39.2317      0.00000
    240      39.3934      0.00000
    241      39.4550      0.00000
    242      39.5122      0.00000
    243      39.6834      0.00000
    244      39.8565      0.00000
    245      39.9829      0.00000
    246      40.1088      0.00000
    247      40.2293      0.00000
    248      40.2402      0.00000
    249      40.3338      0.00000
    250      40.5118      0.00000
    251      40.6965      0.00000
    252      41.0634      0.00000
    253      41.1023      0.00000
    254      41.2249      0.00000
    255      41.3879      0.00000
    256      41.4498      0.00000
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    258      41.5212      0.00000
    259      41.5682      0.00000
    260      41.6005      0.00000
    261      41.6381      0.00000
    262      41.6904      0.00000
    263      41.6948      0.00000
    264      41.7660      0.00000
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    271      41.9559      0.00000
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    273      42.0535      0.00000
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    276      42.1731      0.00000
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    278      42.2260      0.00000
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    280      42.2738      0.00000
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    288      42.6244      0.00000
    289      42.6454      0.00000
    290      42.7662      0.00000
    291      42.8182      0.00000
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    300      44.2439      0.00000
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    307      45.3035      0.00000
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    335      48.1434      0.00000
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    434      61.9787      0.00000
    435      62.0567      0.00000
    436      62.1217      0.00000
    437      62.2071      0.00000
    438      62.3944      0.00000
    439      62.4512      0.00000
    440      62.6234      0.00000
    441      62.6990      0.00000
    442      62.9616      0.00000
    443      63.1853      0.00000
    444      63.2213      0.00000
    445      63.3721      0.00000
    446      63.4388      0.00000
    447      63.6716      0.00000
    448      63.7576      0.00000
    449      63.8921      0.00000
    450      63.9929      0.00000
    451      64.0931      0.00000
    452      64.2177      0.00000
    453      64.3168      0.00000
    454      64.3614      0.00000
    455      64.5302      0.00000
    456      64.6902      0.00000
    457      64.8350      0.00000
    458      64.9633      0.00000
    459      65.0649      0.00000
    460      65.2007      0.00000
    461      65.3259      0.00000
    462      65.3945      0.00000
    463      65.4722      0.00000
    464      65.6949      0.00000
    465      65.8137      0.00000
    466      66.0629      0.00000
    467      66.1364      0.00000
    468      66.2254      0.00000
    469      66.3947      0.00000
    470      66.6123      0.00000
    471      66.7449      0.00000
    472      66.8049      0.00000
    473      66.9294      0.00000
    474      67.1867      0.00000
    475      67.4915      0.00000
    476      67.6422      0.00000
    477      67.7945      0.00000
    478      67.9953      0.00000
    479      68.1999      0.00000
    480      68.6374      0.00000
    481      68.7584      0.00000
    482      69.1424      0.00000
    483      69.2000      0.00000
    484      69.3200      0.00000
    485      69.5587      0.00000
    486      69.8334      0.00000
    487      70.0901      0.00000
    488      70.1574      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
 -7.146  -0.004   0.010  -0.015  -0.002  -7.373  -0.003   0.010
 -0.004  -7.151  -0.005  -0.012   0.010  -0.003  -7.377  -0.004
  0.010  -0.005  -7.165  -0.001  -0.001   0.010  -0.004  -7.391
 -0.015  -0.012  -0.001  -7.156  -0.006  -0.015  -0.012  -0.001
 -0.002   0.010  -0.001  -0.006  -7.160  -0.002   0.010  -0.001
 -7.373  -0.003   0.010  -0.015  -0.002  -7.589  -0.003   0.010
 -0.003  -7.377  -0.004  -0.012   0.010  -0.003  -7.594  -0.004
  0.010  -0.004  -7.391  -0.001  -0.001   0.010  -0.004  -7.608
 -0.015  -0.012  -0.001  -7.382  -0.006  -0.015  -0.011  -0.001
 -0.002   0.010  -0.001  -0.006  -7.386  -0.002   0.010  -0.001
  0.008   0.010   0.006   0.006   0.001   0.009   0.010   0.007
  0.016   0.018   0.013   0.013   0.002   0.017   0.019   0.014
 -0.033   0.061   0.002  -0.005  -0.022  -0.033   0.061   0.002
 -0.005   0.036   0.091  -0.045  -0.001  -0.005   0.036   0.092
  0.010  -0.005   0.017   0.058  -0.042   0.010  -0.005   0.017
 -0.043   0.081   0.001  -0.006  -0.029  -0.043   0.082   0.002
 -0.006   0.046   0.118  -0.058  -0.002  -0.006   0.047   0.119
  0.014  -0.006   0.022   0.078  -0.053   0.014  -0.006   0.022
 total augmentation occupancy for first ion, spin component:           1
  2.278  -0.178  -0.056   0.377  -0.151  -3.396   0.161   0.067  -0.446   0.145  -0.089  -0.011   0.102  -0.041  -0.057  -0.003
 -0.178   2.268  -0.074   0.478  -0.357   0.169  -3.324   0.018  -0.533   0.477  -0.197  -0.008  -0.159   0.003  -0.016  -0.001
 -0.056  -0.074   2.490  -0.061   0.026   0.063   0.035  -3.537   0.135  -0.031  -0.010  -0.009   0.058   0.005  -0.078  -0.011
  0.377   0.478  -0.061   2.419  -0.293  -0.432  -0.529   0.136  -3.451   0.369   0.180  -0.004  -0.013   0.044  -0.141   0.004
 -0.151  -0.357   0.026  -0.293   2.399   0.156   0.470  -0.038   0.381  -3.485  -0.011  -0.003  -0.042   0.001  -0.005   0.014
 -3.396   0.169   0.063  -0.432   0.156   5.529  -0.176  -0.173   0.459  -0.154   0.186   0.021  -0.063   0.033   0.059  -0.009
  0.161  -3.324   0.035  -0.529   0.470  -0.176   5.398   0.118   0.510  -0.648   0.324   0.023   0.168   0.002   0.020   0.016
  0.067   0.018  -3.537   0.136  -0.038  -0.173   0.118   5.532  -0.255  -0.006  -0.125   0.021  -0.067   0.069   0.068   0.019
 -0.446  -0.533   0.135  -3.451   0.381   0.459   0.510  -0.255   5.403  -0.531  -0.408   0.005   0.012  -0.054   0.145  -0.007
  0.145   0.477  -0.031   0.369  -3.485  -0.154  -0.648  -0.006  -0.531   5.428   0.001   0.003   0.026  -0.016  -0.031  -0.020
 -0.089  -0.197  -0.010   0.180  -0.011   0.186   0.324  -0.125  -0.408   0.001   2.056  -0.085   0.002  -0.022   0.041   0.006
 -0.011  -0.008  -0.009  -0.004  -0.003   0.021   0.023   0.021   0.005   0.003  -0.085   0.006   0.001  -0.000   0.000  -0.000
  0.102  -0.159   0.058  -0.013  -0.042  -0.063   0.168  -0.067   0.012   0.026   0.002   0.001   0.276  -0.020  -0.011  -0.030
 -0.041   0.003   0.005   0.044   0.001   0.033   0.002   0.069  -0.054  -0.016  -0.022  -0.000  -0.020   0.257   0.010   0.004
 -0.057  -0.016  -0.078  -0.141  -0.005   0.059   0.020   0.068   0.145  -0.031   0.041   0.000  -0.011   0.010   0.273   0.003
 -0.003  -0.001  -0.011   0.004   0.014  -0.009   0.016   0.019  -0.007  -0.020   0.006  -0.000  -0.030   0.004   0.003   0.004
  0.007  -0.020  -0.030   0.013   0.001  -0.010   0.038   0.050  -0.029  -0.001   0.016   0.000   0.003  -0.026  -0.002  -0.000
  0.008   0.003   0.006   0.002   0.015  -0.009  -0.007  -0.002   0.012  -0.025  -0.016   0.000   0.002  -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
 -----------------------------------------------------------------------------------------------
   -.404E+02 -.650E+02 0.338E+02   0.427E+02 0.640E+02 -.371E+02   -.257E+01 0.619E+00 0.265E+01   -.121E-01 -.109E-02 0.571E-02
   0.555E+02 -.532E+02 0.808E+01   -.568E+02 0.524E+02 -.775E+01   0.914E+00 -.378E-01 0.175E+01   0.152E-02 -.901E-03 0.479E-02
   0.270E+02 0.224E+02 -.446E+02   -.269E+02 -.214E+02 0.437E+02   0.342E+00 -.834E+00 -.136E+01   0.917E-02 0.201E-02 0.296E-02
   -.314E+01 0.606E+02 0.308E+02   0.382E+01 -.606E+02 -.302E+02   0.153E+01 0.124E+00 -.111E+01   0.581E-02 -.450E-03 -.400E-02
   0.785E+02 -.862E+02 -.426E+02   -.772E+02 0.851E+02 0.448E+02   -.163E+01 -.439E+00 -.410E+00   0.471E-02 0.772E-03 -.737E-02
   -.338E+02 0.373E+02 -.552E+02   0.349E+02 -.392E+02 0.542E+02   0.484E+00 0.132E+01 -.153E-01   -.216E-01 -.143E-02 0.409E-02
   0.289E+02 0.804E+01 0.919E+02   -.286E+02 -.788E+01 -.951E+02   -.224E+00 -.346E+00 0.914E+00   -.155E-01 -.531E-02 -.784E-02
   -.658E+02 0.121E+03 -.847E+02   0.621E+02 -.120E+03 0.885E+02   0.161E+01 -.122E+01 -.458E+00   -.201E-02 -.125E-02 -.105E-01
   0.225E+02 -.323E+02 -.255E+02   -.220E+02 0.316E+02 0.257E+02   -.204E+00 0.333E+00 -.811E+00   0.810E-02 -.148E-03 0.227E-02
   -.238E+02 0.450E+02 0.486E+02   0.238E+02 -.439E+02 -.488E+02   -.136E+01 0.857E+00 -.174E+01   0.184E-03 -.504E-03 0.468E-02
   -.492E+01 0.865E+01 0.465E+02   0.549E+01 -.994E+01 -.468E+02   0.287E+00 -.722E+00 -.103E+01   0.555E-02 0.193E-02 -.192E-02
   0.193E+02 0.358E+02 -.161E+02   -.195E+02 -.363E+02 0.180E+02   0.744E+00 0.226E+01 0.179E+01   0.154E-02 -.635E-03 0.339E-02
   -.654E+02 -.684E+02 -.442E+02   0.655E+02 0.690E+02 0.449E+02   0.202E+00 0.455E+00 0.552E+00   -.391E-02 0.292E-03 -.413E-02
   0.210E+02 -.201E+02 0.372E+02   -.218E+02 0.218E+02 -.348E+02   -.735E+00 -.754E+00 -.139E+01   -.758E-02 0.941E-03 -.970E-03
   0.108E+02 0.294E+02 -.364E+02   -.101E+02 -.300E+02 0.340E+02   0.938E+00 -.859E+00 0.272E+00   -.326E-02 0.548E-03 -.251E-02
   -.256E+02 -.444E+02 0.534E+02   0.246E+02 0.450E+02 -.532E+02   -.744E+00 0.886E+00 -.555E+00   0.908E-02 -.159E-03 0.298E-03
 -----------------------------------------------------------------------------------------------
   0.449E+00 -.164E+01 0.966E+00   0.320E-13 -.149E-12 0.711E-14   -.423E+00 0.164E+01 -.957E+00   -.204E-01 -.538E-02 -.111E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.73978      4.11991      6.31035        -0.194914     -0.447614     -0.727802
      3.54462      3.05595      0.04162        -0.397391     -0.855771      2.081043
      2.26859      1.30598      4.95082         0.426892      0.183842     -2.207156
      2.93865      0.78577      2.32895         2.206252      0.173235     -0.481965
      3.33733      3.26815      3.31662        -0.256524     -1.498788      1.813451
      5.48252      1.68819      5.15561         1.483757     -0.659422     -1.002805
      5.29117      1.83451      1.85080         0.061820     -0.193761     -2.322370
      0.55304      0.32506      3.00189        -2.148044     -0.076787      3.364221
      1.78243      4.40726      5.20433         0.284952     -0.377284     -0.608384
      0.58177      6.34979      0.22615        -1.397334      2.006797     -1.950516
      1.87923      4.86459      1.98512         0.869208     -2.014056     -1.394207
      3.51238      6.21079      6.35524         0.512013      1.771520      3.736203
      6.39167      3.58547      3.42952         0.298964      1.030516      1.224804
      5.11190      5.04017      1.87721        -1.574728      0.912170      0.996463
      4.29720      5.78385      4.20014         1.649517     -1.453418     -2.117054
      1.34270      2.33448      0.99885        -1.818839      1.498363     -0.405747
 -----------------------------------------------------------------------------------
    total drift:                                0.005601     -0.000459     -0.001823


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.34105289 eV

  energy  without entropy=     -175.35079379  energy(sigma->0) =     -175.34429986
 
 d Force = 0.3702141E-01[ 0.217E-01, 0.523E-01]  d Energy = 0.3704982E-01-0.284E-04
 d Force = 0.3231702E+01[ 0.304E+01, 0.343E+01]  d Ewald  = 0.3231587E+01 0.114E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9932

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.341053  see above
  kinetic energy EKIN   =         2.714476
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -172.626576 eV

  maximum distance moved by ions :      0.28E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :  1400.000
 mean temperature <T/S>/<1/S>  :  1400.000

    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= 1.979 BETA=-0.985
    POTLOK:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    0.24: real time    0.24
 writing wavefunctions
     LOOP+:  cpu time    3.79: real time    3.93
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    46189. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5421. 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):      174.178
                            User time (sec):      173.106
                          System time (sec):        1.072
                         Elapsed time (sec):      175.319
  
                   Maximum memory used (kb):       62208.
                   Average memory used (kb):           0.
  
                          Minor page faults:        92992
                          Major page faults:            6
                 Voluntary context switches:         3796
