 vasp.5.3.5 31Mar14 (build Jul 17 2014 13:01:49) gamma-only                     
  
 executed on             LinuxIFC date 2016.05.15  18:48:27
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    4 groups


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


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

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

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

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

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

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

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

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

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

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      VASP found     45 degrees of freedom                                   |
|      the temperature will equal 2*E(kin)/ (degrees of freedom)              |
|      this differs from previous releases, where T was 2*E(kin)/(3 NIONS).   |
|      The new definition is more consistent                                  |
|                                                                             |
 ----------------------------------------------------------------------------- 

 


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


 ion  position               nearest neighbor table
   1  0.181  0.363  0.132-   9 2.46   2 2.59  16 2.63  10 2.78   4 2.78   8 2.88  15 3.06  13 3.10
                             6 3.14   3 3.23   5 3.43   7 3.46  11 3.49
   2  0.277  0.728  0.271-   4 2.41   6 2.59   1 2.59   8 2.78   5 2.88   9 2.89  15 2.99  16 3.00
                             7 3.08  12 3.10  11 3.24  11 3.25   7 3.40
   3  0.782  0.195  0.382-  12 2.40   6 2.54   8 2.67   5 2.76   4 2.82  13 2.83   9 2.94  14 3.05
                             1 3.23   7 3.23   7 3.32
   4  0.364  0.070  0.389-   2 2.41   5 2.48  12 2.60  10 2.68   1 2.78   3 2.82   6 2.83  14 3.08
                             9 3.11  11 3.28
   5  0.564  0.003  0.069-   4 2.48   3 2.76  14 2.77  10 2.79   2 2.88   7 2.89  15 2.99  13 3.00
                            11 3.02   9 3.03   1 3.43   9 3.45
   6  0.518  0.473  0.464-   3 2.54   7 2.58   2 2.59  10 2.64   4 2.83  11 2.90  14 2.97   1 3.14
                             8 3.21  15 3.21  13 3.31   8 3.32  15 3.39
   7  0.802  0.703  0.301-   8 2.48   6 2.58  15 2.69  14 2.78  16 2.79   5 2.89  12 2.94   9 3.06
                             2 3.08   3 3.23   3 3.32   2 3.40   1 3.46
   8  0.027  0.493  0.531-   7 2.48  13 2.59   3 2.67  16 2.69   2 2.78   1 2.88  11 2.93  10 3.15
                             6 3.21  12 3.22  12 3.27   6 3.32  14 3.41
   9  0.032  0.025  0.042-   1 2.46  13 2.53  16 2.58   2 2.89   3 2.94  12 3.00   5 3.03   7 3.06
                             4 3.11  10 3.15  11 3.17   5 3.45  12 3.48  14 3.50
  10  0.371  0.241  0.767-   6 2.64   4 2.68   1 2.78   5 2.79  15 2.79  13 3.04  12 3.05   8 3.15
                             9 3.15  14 3.22  11 3.23  11 3.26  13 3.46
  11  0.323  0.738  0.770-  14 2.41  16 2.43  15 2.49  12 2.83   6 2.90   8 2.93   5 3.02   9 3.17
                            10 3.23   2 3.24   2 3.25  10 3.26   4 3.28   1 3.49
  12  0.019  0.989  0.579-   3 2.40  14 2.54   4 2.60  13 2.63  11 2.83   7 2.94   9 3.00  10 3.05
                            16 3.10   2 3.10   8 3.22   8 3.27   9 3.48
  13  0.839  0.273  0.809-   9 2.53   8 2.59  12 2.63  15 2.65  16 2.70   3 2.83   5 3.00  10 3.04
                            14 3.07   1 3.10   6 3.31  10 3.46
  14  0.667  0.849  0.682-  11 2.41  12 2.54  15 2.76   5 2.77   7 2.78  16 2.87   6 2.97   3 3.05
                            13 3.07   4 3.08  10 3.22   8 3.41   9 3.50
  15  0.587  0.550  0.978-  11 2.49  13 2.65   7 2.69  16 2.70  14 2.76  10 2.79   2 2.99   5 2.99
                             1 3.06   6 3.21   6 3.39
  16  0.988  0.649  0.915-  11 2.43   9 2.58   1 2.63   8 2.69  15 2.70  13 2.70   7 2.79  14 2.87
                             2 3.00  12 3.10
 
  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   =  904.3    initial temperature
   TEBEG  =  900.0;   TEEND  = 900.0 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  =   0.08  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  =   0.08


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


  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) 
   0.18057786  0.36345575  0.13245295
   0.27680636  0.72793997  0.27058965
   0.78240216  0.19525263  0.38220092
   0.36360719  0.07045685  0.38877088
   0.56415937  0.00306449  0.06940414
   0.51795933  0.47347376  0.46422325
   0.80152326  0.70262738  0.30106481
   0.02672969  0.49272623  0.53088798
   0.03212477  0.02524614  0.04230876
   0.37081123  0.24110244  0.76656351
   0.32299041  0.73826183  0.77038503
   0.01917245  0.98926748  0.57937337
   0.83866295  0.27312080  0.80887754
   0.66745992  0.84876444  0.68238873
   0.58708285  0.55018949  0.97777054
   0.98803185  0.64904746  0.91506188
 
 position of ions in cartesian coordinates  (Angst):
   1.16701260  2.34888954  0.85599789
   1.78890428  4.70442569  1.74872784
   5.05639607  1.26185058  2.47003309
   2.34986822  0.45533838  2.51249247
   3.64596802  0.01980475  0.44853508
   3.34739303  3.05989808  3.00011521
   5.17996920  4.54083914  1.94567830
   0.17274479  3.18432020  3.43094647
   0.20761131  0.16315714  0.27342697
   2.39642546  1.55816217  4.95403636
   2.08737594  4.77113229  4.97873350
   0.12390492  6.39329549  3.74429082
   5.41999021  1.76508583  5.22749736
   4.31356393  5.48527267  4.41004368
   3.79411459  3.55568543  6.31899474
   6.38531003  4.19457050  5.91373026
 


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


 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    41522. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5422. 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         2427
 Maximum index for augmentation-charges          853 (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    0.96: real time    0.96
       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    1.00: real time    1.00

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1763137E+03  (-0.2344136E-06)
 number of electron     111.9999882 magnetization 
 augmentation part       25.2517595 magnetization 

 Broyden mixing:
  rms(total) = 0.20387E-01    rms(broyden)= 0.20379E-01
  rms(prec ) = 0.54155E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6517.12952281
  -Hartree energ DENC   =      -960.96154777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.15987476
  PAW double counting   =     15505.55485084   -14653.20155489
  entropy T*S    EENTRO =         0.00449684
  eigenvalues    EBANDS =      -259.75171006
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.31373214 eV

  energy without entropy =     -176.31822898  energy(sigma->0) =     -176.31523109


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: 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  :   903
 total energy-change (2. order) :-0.1289410E-02  (-0.3482208E-05)
 number of electron     111.9999881 magnetization 
 augmentation part       25.2511783 magnetization 

 Broyden mixing:
  rms(total) = 0.33528E-01    rms(broyden)= 0.33510E-01
  rms(prec ) = 0.80966E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3715
  0.3715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6517.12952281
  -Hartree energ DENC   =      -961.30535504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14629927
  PAW double counting   =     15506.36395739   -14654.00263651
  entropy T*S    EENTRO =         0.00449684
  eigenvalues    EBANDS =      -259.43079261
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.31502155 eV

  energy without entropy =     -176.31951839  energy(sigma->0) =     -176.31652050


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




----------------------------------------- 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    0.37: 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  :   886
 total energy-change (2. order) : 0.2442373E-02  (-0.2423793E-05)
 number of electron     111.9999882 magnetization 
 augmentation part       25.2505532 magnetization 

 Broyden mixing:
  rms(total) = 0.24480E-02    rms(broyden)= 0.23906E-02
  rms(prec ) = 0.55596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4683
  0.5117  0.4249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6517.12952281
  -Hartree energ DENC   =      -961.15449229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.15278728
  PAW double counting   =     15505.85545168   -14653.49767527
  entropy T*S    EENTRO =         0.00449684
  eigenvalues    EBANDS =      -259.56918051
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.31257918 eV

  energy without entropy =     -176.31707602  energy(sigma->0) =     -176.31407813


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




----------------------------------------- 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    0.26: 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  :   642
 total energy-change (2. order) : 0.1551263E-04  (-0.1647841E-06)
 number of electron     111.9999882 magnetization 
 augmentation part       25.2505532 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6517.12952281
  -Hartree energ DENC   =      -961.12174622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.15408537
  PAW double counting   =     15505.63927685   -14653.28284656
  entropy T*S    EENTRO =         0.00449684
  eigenvalues    EBANDS =      -259.59926685
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.31256367 eV

  energy without entropy =     -176.31706050  energy(sigma->0) =     -176.31406261


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




 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 -36.6156       2 -36.8539       3 -36.5053       4 -36.3293       5 -34.2963
       6 -33.8013       7 -33.7715       8 -33.8837       9 -34.5885      10 -35.1951
      11 -34.3108      12 -34.4841      13 -38.6018      14 -38.6377      15 -38.7122
      16 -38.3879
 
 
 
 E-fermi :   6.2752     XC(G=0): -12.6459     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0248      2.00000
      2     -24.7511      2.00000
      3     -24.7099      2.00000
      4     -24.5715      2.00000
      5     -24.5416      2.00000
      6     -24.3354      2.00000
      7     -24.3131      2.00000
      8     -24.2040      2.00000
      9     -24.1359      2.00000
     10     -24.0819      2.00000
     11     -23.6628      2.00000
     12     -23.5229      2.00000
     13      -1.4273      2.00000
     14       1.2472      2.00000
     15       1.4534      2.00000
     16       1.5137      2.00000
     17       1.7829      2.00000
     18       1.8565      2.00000
     19       1.9501      2.00000
     20       2.1081      2.00000
     21       2.2668      2.00000
     22       2.3961      2.00000
     23       2.4519      2.00000
     24       2.6143      2.00000
     25       2.6465      2.00000
     26       2.7579      2.00000
     27       3.0405      2.00000
     28       3.1016      2.00000
     29       3.2582      2.00000
     30       3.3384      2.00000
     31       3.3867      2.00000
     32       3.6189      2.00000
     33       3.6916      2.00000
     34       3.6950      2.00000
     35       3.7727      2.00000
     36       3.9195      2.00000
     37       4.0372      2.00000
     38       4.0829      2.00000
     39       4.2281      2.00000
     40       4.3156      2.00000
     41       4.3540      2.00000
     42       4.5322      2.00000
     43       4.7034      2.00000
     44       4.8663      2.00000
     45       4.9211      2.00000
     46       5.0658      2.00000
     47       5.1467      2.00000
     48       5.2937      2.00000
     49       5.3867      2.00000
     50       5.5010      2.00000
     51       5.5705      2.00000
     52       5.7406      2.00000
     53       5.8422      2.00000
     54       5.8668      2.00000
     55       5.9494      2.00000
     56       6.2099      2.00000
     57       6.8082     -0.00000
     58       7.0064     -0.00000
     59       7.0473     -0.00000
     60       7.1745     -0.00000
     61       7.4036     -0.00000
     62       7.4891     -0.00000
     63       7.6296     -0.00000
     64       7.7459     -0.00000
     65       7.8581     -0.00000
     66       7.9943     -0.00000
     67       8.1155     -0.00000
     68       8.1608     -0.00000
     69       8.3475     -0.00000
     70       8.3850     -0.00000
     71       8.5337      0.00000
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    488      70.2605      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
 -7.266   0.029   0.004  -0.022   0.005  -7.491   0.029   0.004
  0.029  -7.235  -0.003  -0.017   0.016   0.029  -7.461  -0.003
  0.004  -0.003  -7.243   0.004   0.016   0.004  -0.003  -7.468
 -0.022  -0.017   0.004  -7.252   0.019  -0.021  -0.017   0.004
  0.005   0.016   0.016   0.019  -7.267   0.005   0.016   0.016
 -7.491   0.029   0.004  -0.021   0.005  -7.705   0.028   0.004
  0.029  -7.461  -0.003  -0.017   0.016   0.028  -7.675  -0.003
  0.004  -0.003  -7.468   0.004   0.016   0.004  -0.003  -7.683
 -0.021  -0.017   0.004  -7.477   0.019  -0.021  -0.017   0.004
  0.005   0.016   0.016   0.019  -7.492   0.004   0.016   0.016
  0.008   0.012  -0.008  -0.013   0.007   0.009   0.012  -0.008
  0.017   0.025  -0.016  -0.027   0.014   0.017   0.025  -0.016
 -0.043  -0.022   0.015   0.000   0.021  -0.043  -0.022   0.015
  0.000  -0.012  -0.015  -0.029   0.003   0.000  -0.012  -0.015
 -0.018   0.000   0.022  -0.016  -0.023  -0.018   0.000   0.022
 -0.054  -0.029   0.019   0.000   0.027  -0.054  -0.029   0.020
  0.000  -0.017  -0.022  -0.037   0.004   0.000  -0.017  -0.022
 -0.023   0.000   0.027  -0.021  -0.031  -0.024   0.000   0.027
 total augmentation occupancy for first ion, spin component:           1
  1.570  -0.212   0.101   0.160   0.264  -2.535   0.229  -0.128  -0.195  -0.300   0.008  -0.009  -0.060   0.007  -0.022   0.019
 -0.212   1.909   0.235   0.240   0.056   0.224  -2.877  -0.252  -0.299  -0.061  -0.041  -0.011   0.002  -0.008  -0.016   0.005
  0.101   0.235   1.456   0.099   0.172  -0.105  -0.250  -2.237  -0.175  -0.351   0.005   0.012   0.046   0.046   0.006  -0.010
  0.160   0.240   0.099   1.512   0.166  -0.187  -0.284  -0.189  -2.337  -0.193  -0.237   0.013   0.001   0.043   0.055  -0.000
  0.264   0.056   0.172   0.166   1.470  -0.305  -0.068  -0.338  -0.177  -2.346   0.176  -0.010   0.052  -0.010   0.017  -0.012
 -2.535   0.224  -0.105  -0.187  -0.305   4.402  -0.027   0.011   0.133   0.337  -0.025   0.026   0.012   0.008   0.025  -0.029
  0.229  -2.877  -0.250  -0.284  -0.068  -0.027   4.794   0.313   0.203   0.048   0.047   0.029  -0.014   0.002   0.018  -0.013
 -0.128  -0.252  -2.237  -0.189  -0.338   0.011   0.313   3.898   0.152   0.633   0.008  -0.021  -0.034  -0.041   0.027   0.016
 -0.195  -0.299  -0.175  -2.337  -0.177   0.133   0.203   0.152   4.097   0.202   0.208  -0.031  -0.005  -0.024  -0.094   0.003
 -0.300  -0.061  -0.351  -0.193  -2.346   0.337   0.048   0.633   0.202   4.117  -0.355   0.015  -0.055  -0.026   0.001   0.019
  0.008  -0.041   0.005  -0.237   0.176  -0.025   0.047   0.008   0.208  -0.355   1.999  -0.079   0.001  -0.009   0.040  -0.005
 -0.009  -0.011   0.012   0.013  -0.010   0.026   0.029  -0.021  -0.031   0.015  -0.079   0.005  -0.003   0.000   0.001   0.000
 -0.060   0.002   0.046   0.001   0.052   0.012  -0.014  -0.034  -0.005  -0.055   0.001  -0.003   0.297  -0.026  -0.009  -0.030
  0.007  -0.008   0.046   0.043  -0.010   0.008   0.002  -0.041  -0.024  -0.026  -0.009   0.000  -0.026   0.314   0.006   0.003
 -0.022  -0.016   0.006   0.055   0.017   0.025   0.018   0.027  -0.094   0.001   0.040   0.001  -0.009   0.006   0.221   0.001
  0.019   0.005  -0.010  -0.000  -0.012  -0.029  -0.013   0.016   0.003   0.019  -0.005   0.000  -0.030   0.003   0.001   0.003
 -0.002   0.005  -0.002   0.001   0.000   0.001  -0.006   0.000  -0.007   0.005  -0.002   0.000   0.003  -0.035  -0.001  -0.000
  0.008   0.001  -0.005  -0.003  -0.000  -0.013  -0.002   0.008   0.004  -0.004  -0.008  -0.000   0.002  -0.000  -0.026  -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
 -----------------------------------------------------------------------------------------------
   -.170E+01 0.411E+02 0.548E+02   0.332E+01 -.400E+02 -.541E+02   -.833E+00 -.256E+00 -.176E+00   0.450E-02 -.145E-02 -.683E-02
   0.269E+02 -.421E+02 0.396E+02   -.277E+02 0.406E+02 -.414E+02   0.113E+01 0.123E+01 0.372E+00   0.402E-02 0.115E-02 -.311E-02
   -.319E+02 0.467E+02 0.268E+02   0.306E+02 -.475E+02 -.271E+02   0.679E+00 -.206E+00 -.831E+00   -.399E-02 -.432E-02 -.528E-05
   0.521E+02 -.279E+01 -.490E+02   -.514E+02 0.460E+01 0.505E+02   -.664E+00 -.247E+01 -.197E+00   0.324E-03 -.132E-02 0.221E-02
   0.352E+02 -.758E+02 0.887E+02   -.337E+02 0.758E+02 -.932E+02   -.156E+01 0.161E+01 0.260E+01   -.343E-02 -.383E-02 -.131E-01
   0.846E+02 0.685E+02 -.595E+02   -.863E+02 -.677E+02 0.595E+02   0.169E+01 -.734E+00 -.554E+00   -.401E-02 0.633E-02 0.628E-02
   -.461E+02 -.960E+02 0.862E+02   0.463E+02 0.994E+02 -.886E+02   -.813E+00 -.206E+01 0.617E+00   -.109E-01 0.657E-02 -.649E-02
   -.107E+03 0.703E+02 -.882E+02   0.110E+03 -.718E+02 0.888E+02   -.178E+01 0.293E+00 -.667E+00   0.545E-02 0.474E-02 0.945E-02
   -.303E+02 -.133E+02 0.207E+02   0.299E+02 0.130E+02 -.204E+02   0.945E+00 -.143E+01 0.140E+01   0.185E-02 -.207E-03 -.350E-02
   0.328E+02 0.284E+02 -.273E+02   -.318E+02 -.290E+02 0.290E+02   -.109E+01 -.187E+00 -.682E+00   0.178E-02 -.715E-03 0.311E-02
   0.267E+02 -.346E+02 -.159E+02   -.268E+02 0.351E+02 0.157E+02   -.604E-01 0.822E+00 -.189E+00   0.442E-02 0.115E-02 0.229E-02
   -.469E+02 -.147E+02 -.319E+02   0.467E+02 0.134E+02 0.333E+02   0.814E+00 0.329E-01 -.107E+01   0.131E-02 -.263E-02 0.463E-02
   -.166E+01 0.397E+02 -.477E+02   0.112E+01 -.394E+02 0.483E+02   0.360E+00 0.188E+00 0.131E+01   -.338E-02 -.147E-02 0.535E-02
   0.884E+01 -.517E+02 -.242E+02   -.740E+01 0.518E+02 0.243E+02   0.293E+00 0.156E+01 -.547E+00   -.492E-02 -.736E-03 0.408E-02
   0.319E+02 0.550E+02 0.272E+02   -.315E+02 -.544E+02 -.276E+02   -.936E+00 -.213E+01 0.153E+01   -.251E-02 0.165E-02 -.398E-02
   -.315E+02 -.168E+02 -.293E+01   0.286E+02 0.161E+02 0.314E+01   -.625E-01 0.186E+01 -.184E+00   -.497E-03 0.172E-02 0.151E-03
 -----------------------------------------------------------------------------------------------
   0.189E+01 0.187E+01 -.273E+01   -.462E-13 -.249E-13 0.124E-13   -.188E+01 -.188E+01 0.273E+01   -.999E-02 0.664E-02 0.557E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16701      2.34889      0.85600         0.796394      0.829519      0.514738
      1.78890      4.70443      1.74873         0.308281     -0.284093     -1.339424
      5.05640      1.26185      2.47003        -0.635383     -1.052865     -1.215800
      2.34987      0.45534      2.51249         0.006608     -0.653210      1.314938
      3.64597      0.01980      0.44854        -0.132377      1.650626     -1.929673
      3.34739      3.05990      3.00012        -0.090332      0.119176     -0.535454
      5.17997      4.54084      1.94568        -0.642369      1.283490     -1.818224
      0.17274      3.18432      3.43095         1.410619     -1.172777     -0.132622
      0.20761      0.16316      0.27343         0.548542     -1.703721      1.654537
      2.39643      1.55816      4.95404        -0.104714     -0.743981      1.009395
      2.08738      4.77113      4.97873        -0.216305      1.254717     -0.416266
      0.12390      6.39330      3.74429         0.624446     -1.244155      0.326415
      5.41999      1.76509      5.22750        -0.179093      0.447394      1.884376
      4.31356      5.48527      4.41004         1.722332      1.634348     -0.462047
      3.79411      3.55569      6.31899        -0.474938     -1.486233      1.123116
      6.38531      4.19457      5.91373        -2.945657      1.122348      0.022556
 -----------------------------------------------------------------------------------
    total drift:                               -0.003947      0.000582      0.000561


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.31256367 eV

  energy  without entropy=     -176.31706050  energy(sigma->0) =     -176.31406261
 


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9970

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.312564  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.567543 eV

  maximum distance moved by ions :      0.23E-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    3.41: real time    3.43


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.18: real time    1.18
       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    1.22: real time    1.23

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.4443123E-02  (-0.3718111E-01)
 number of electron     111.9999896 magnetization 
 augmentation part       25.2575521 magnetization 

 Broyden mixing:
  rms(total) = 0.37627E-01    rms(broyden)= 0.37037E-01
  rms(prec ) = 0.63976E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.74682697
  -Hartree energ DENC   =      -962.31139476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14743031
  PAW double counting   =     15505.54680010   -14653.19047347
  entropy T*S    EENTRO =         0.00449684
  eigenvalues    EBANDS =      -259.80332420
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.31702230 eV

  energy without entropy =     -176.32151915  energy(sigma->0) =     -176.31852125


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




----------------------------------------- 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    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7961086E-02  (-0.8494656E-02)
 number of electron     111.9999896 magnetization 
 augmentation part       25.2434575 magnetization 

 Broyden mixing:
  rms(total) = 0.40980E-01    rms(broyden)= 0.40946E-01
  rms(prec ) = 0.73192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3969
  0.3969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.74682697
  -Hartree energ DENC   =      -962.61163708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13964721
  PAW double counting   =     15503.47672157   -14651.11544264
  entropy T*S    EENTRO =         0.00449686
  eigenvalues    EBANDS =      -259.52377838
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.32498339 eV

  energy without entropy =     -176.32948025  energy(sigma->0) =     -176.32648234


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




----------------------------------------- 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    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.3783452E-02  (-0.1511128E-03)
 number of electron     111.9999896 magnetization 
 augmentation part       25.2504737 magnetization 

 Broyden mixing:
  rms(total) = 0.18839E-01    rms(broyden)= 0.18830E-01
  rms(prec ) = 0.23963E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0142
  1.6085  0.4199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.74682697
  -Hartree energ DENC   =      -962.48909523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14039067
  PAW double counting   =     15503.16397393   -14650.80483951
  entropy T*S    EENTRO =         0.00449685
  eigenvalues    EBANDS =      -259.63964881
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.32119994 eV

  energy without entropy =     -176.32569679  energy(sigma->0) =     -176.32269889


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: real time    0.37
    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  :   935
 total energy-change (2. order) : 0.9914550E-04  (-0.8809309E-05)
 number of electron     111.9999896 magnetization 
 augmentation part       25.2504737 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.74682697
  -Hartree energ DENC   =      -962.38509071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14305465
  PAW double counting   =     15503.64106150   -14651.28568275
  entropy T*S    EENTRO =         0.00449685
  eigenvalues    EBANDS =      -259.73713452
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.32110079 eV

  energy without entropy =     -176.32559764  energy(sigma->0) =     -176.32259974


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




 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 -36.6218       2 -36.8670       3 -36.4905       4 -36.3243       5 -34.2936
       6 -33.8025       7 -33.7751       8 -33.8841       9 -34.5952      10 -35.1946
      11 -34.3189      12 -34.4825      13 -38.6067      14 -38.6377      15 -38.7189
      16 -38.3912
 
 
 
 E-fermi :   6.2693     XC(G=0): -12.6461     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0278      2.00000
      2     -24.7583      2.00000
      3     -24.7079      2.00000
      4     -24.5691      2.00000
      5     -24.5433      2.00000
      6     -24.3364      2.00000
      7     -24.3159      2.00000
      8     -24.2051      2.00000
      9     -24.1373      2.00000
     10     -24.0855      2.00000
     11     -23.6596      2.00000
     12     -23.5256      2.00000
     13      -1.4258      2.00000
     14       1.2463      2.00000
     15       1.4550      2.00000
     16       1.5152      2.00000
     17       1.7852      2.00000
     18       1.8546      2.00000
     19       1.9491      2.00000
     20       2.1095      2.00000
     21       2.2669      2.00000
     22       2.3957      2.00000
     23       2.4530      2.00000
     24       2.6118      2.00000
     25       2.6394      2.00000
     26       2.7553      2.00000
     27       3.0347      2.00000
     28       3.1026      2.00000
     29       3.2556      2.00000
     30       3.3360      2.00000
     31       3.3921      2.00000
     32       3.6182      2.00000
     33       3.6922      2.00000
     34       3.6970      2.00000
     35       3.7627      2.00000
     36       3.9155      2.00000
     37       4.0296      2.00000
     38       4.0843      2.00000
     39       4.2298      2.00000
     40       4.3141      2.00000
     41       4.3556      2.00000
     42       4.5358      2.00000
     43       4.7007      2.00000
     44       4.8623      2.00000
     45       4.9306      2.00000
     46       5.0654      2.00000
     47       5.1458      2.00000
     48       5.2896      2.00000
     49       5.3866      2.00000
     50       5.4907      2.00000
     51       5.5636      2.00000
     52       5.7372      2.00000
     53       5.8358      2.00000
     54       5.8735      2.00000
     55       5.9506      2.00000
     56       6.2040      2.00000
     57       6.8003     -0.00000
     58       6.9882     -0.00000
     59       7.0629     -0.00000
     60       7.1730     -0.00000
     61       7.4023     -0.00000
     62       7.4909     -0.00000
     63       7.6276     -0.00000
     64       7.7431     -0.00000
     65       7.8540     -0.00000
     66       7.9989     -0.00000
     67       8.1183     -0.00000
     68       8.1614     -0.00000
     69       8.3610     -0.00000
     70       8.3879      0.00000
     71       8.5389      0.00000
     72       8.6232      0.00000
     73       8.7847      0.00000
     74       8.9887      0.00000
     75       9.2082      0.00000
     76       9.2515      0.00000
     77       9.3742      0.00000
     78       9.5135      0.00000
     79       9.6261      0.00000
     80       9.6825      0.00000
     81       9.7254      0.00000
     82       9.8136      0.00000
     83      10.0977      0.00000
     84      10.1689      0.00000
     85      10.2506      0.00000
     86      10.3354      0.00000
     87      10.4163      0.00000
     88      10.5615      0.00000
     89      10.6959      0.00000
     90      10.8026      0.00000
     91      10.9462      0.00000
     92      10.9818      0.00000
     93      11.1566      0.00000
     94      11.2522      0.00000
     95      11.3390      0.00000
     96      11.4147      0.00000
     97      11.6708      0.00000
     98      11.7743      0.00000
     99      12.0066      0.00000
    100      12.0892      0.00000
    101      12.3304      0.00000
    102      12.3552      0.00000
    103      12.5740      0.00000
    104      12.7183      0.00000
    105      13.1785      0.00000
    106      14.7564      0.00000
    107      15.2281      0.00000
    108      15.6820      0.00000
    109      16.0150      0.00000
    110      16.2201      0.00000
    111      16.4903      0.00000
    112      16.8575      0.00000
    113      17.1325      0.00000
    114      17.2646      0.00000
    115      17.8738      0.00000
    116      17.9079      0.00000
    117      18.0643      0.00000
    118      18.3806      0.00000
    119      18.9477      0.00000
    120      19.1925      0.00000
    121      19.4480      0.00000
    122      19.6793      0.00000
    123      19.7702      0.00000
    124      19.8395      0.00000
    125      19.9046      0.00000
    126      20.4222      0.00000
    127      20.4939      0.00000
    128      20.5188      0.00000
    129      20.6078      0.00000
    130      20.7569      0.00000
    131      20.7870      0.00000
    132      21.0013      0.00000
    133      21.3197      0.00000
    134      21.3678      0.00000
    135      21.6407      0.00000
    136      21.9097      0.00000
    137      22.3103      0.00000
    138      22.3679      0.00000
    139      22.4408      0.00000
    140      22.5804      0.00000
    141      22.6895      0.00000
    142      22.9736      0.00000
    143      23.0591      0.00000
    144      23.2419      0.00000
    145      23.3010      0.00000
    146      23.3955      0.00000
    147      23.6421      0.00000
    148      24.0308      0.00000
    149      24.1351      0.00000
    150      24.3628      0.00000
    151      24.7022      0.00000
    152      24.9367      0.00000
    153      25.0673      0.00000
    154      25.1339      0.00000
    155      25.2967      0.00000
    156      25.4758      0.00000
    157      25.5576      0.00000
    158      25.7832      0.00000
    159      26.0839      0.00000
    160      26.1695      0.00000
    161      26.5650      0.00000
    162      26.7164      0.00000
    163      26.7349      0.00000
    164      27.1397      0.00000
    165      27.3536      0.00000
    166      27.4680      0.00000
    167      27.9158      0.00000
    168      28.0759      0.00000
    169      28.1764      0.00000
    170      28.3435      0.00000
    171      28.4187      0.00000
    172      28.7790      0.00000
    173      28.9440      0.00000
    174      28.9847      0.00000
    175      29.3132      0.00000
    176      29.3522      0.00000
    177      29.5204      0.00000
    178      29.7690      0.00000
    179      29.9730      0.00000
    180      30.2481      0.00000
    181      30.4599      0.00000
    182      30.7258      0.00000
    183      30.8922      0.00000
    184      31.1685      0.00000
    185      31.4739      0.00000
    186      31.5218      0.00000
    187      31.6664      0.00000
    188      31.7754      0.00000
    189      31.9840      0.00000
    190      32.0711      0.00000
    191      32.4574      0.00000
    192      32.5215      0.00000
    193      32.6638      0.00000
    194      32.7603      0.00000
    195      32.9504      0.00000
    196      33.1456      0.00000
    197      33.2132      0.00000
    198      33.5576      0.00000
    199      33.7114      0.00000
    200      33.8034      0.00000
    201      33.9033      0.00000
    202      33.9792      0.00000
    203      34.2045      0.00000
    204      34.3569      0.00000
    205      34.3747      0.00000
    206      34.3998      0.00000
    207      34.5152      0.00000
    208      34.7212      0.00000
    209      34.7343      0.00000
    210      34.9084      0.00000
    211      35.0793      0.00000
    212      35.2060      0.00000
    213      35.4225      0.00000
    214      35.6449      0.00000
    215      35.7345      0.00000
    216      35.8086      0.00000
    217      36.0077      0.00000
    218      36.1283      0.00000
    219      36.3046      0.00000
    220      36.4020      0.00000
    221      36.4558      0.00000
    222      36.7428      0.00000
    223      36.7803      0.00000
    224      37.0798      0.00000
    225      37.1571      0.00000
    226      37.4412      0.00000
    227      37.5190      0.00000
    228      37.6183      0.00000
    229      37.7563      0.00000
    230      37.9646      0.00000
    231      38.2520      0.00000
    232      38.2874      0.00000
    233      38.5312      0.00000
    234      38.6552      0.00000
    235      38.7019      0.00000
    236      38.8137      0.00000
    237      38.9587      0.00000
    238      38.9851      0.00000
    239      39.1891      0.00000
    240      39.2617      0.00000
    241      39.3824      0.00000
    242      39.5321      0.00000
    243      39.6404      0.00000
    244      39.6939      0.00000
    245      39.8678      0.00000
    246      39.9727      0.00000
    247      40.1059      0.00000
    248      40.2528      0.00000
    249      40.3757      0.00000
    250      40.6247      0.00000
    251      40.8293      0.00000
    252      40.9700      0.00000
    253      41.0931      0.00000
    254      41.2016      0.00000
    255      41.3259      0.00000
    256      41.4733      0.00000
    257      41.5280      0.00000
    258      41.6050      0.00000
    259      41.6361      0.00000
    260      41.6907      0.00000
    261      41.7563      0.00000
    262      41.7665      0.00000
    263      41.7991      0.00000
    264      41.8246      0.00000
    265      41.8332      0.00000
    266      41.8526      0.00000
    267      41.9019      0.00000
    268      41.9122      0.00000
    269      41.9205      0.00000
    270      41.9441      0.00000
    271      41.9609      0.00000
    272      41.9986      0.00000
    273      42.0428      0.00000
    274      42.0659      0.00000
    275      42.0691      0.00000
    276      42.0994      0.00000
    277      42.1497      0.00000
    278      42.1749      0.00000
    279      42.2361      0.00000
    280      42.2647      0.00000
    281      42.3092      0.00000
    282      42.3224      0.00000
    283      42.3592      0.00000
    284      42.4385      0.00000
    285      42.4565      0.00000
    286      42.4748      0.00000
    287      42.5132      0.00000
    288      42.6133      0.00000
    289      42.6907      0.00000
    290      42.7596      0.00000
    291      42.7812      0.00000
    292      42.9819      0.00000
    293      43.2322      0.00000
    294      43.4078      0.00000
    295      43.4766      0.00000
    296      43.5851      0.00000
    297      43.7672      0.00000
    298      43.9021      0.00000
    299      44.1143      0.00000
    300      44.1455      0.00000
    301      44.2824      0.00000
    302      44.4721      0.00000
    303      44.6106      0.00000
    304      44.9555      0.00000
    305      45.0379      0.00000
    306      45.1079      0.00000
    307      45.1682      0.00000
    308      45.4599      0.00000
    309      45.5313      0.00000
    310      45.8558      0.00000
    311      45.9848      0.00000
    312      46.1066      0.00000
    313      46.2739      0.00000
    314      46.4666      0.00000
    315      46.5280      0.00000
    316      46.6629      0.00000
    317      46.8230      0.00000
    318      46.9643      0.00000
    319      46.9796      0.00000
    320      47.1064      0.00000
    321      47.1596      0.00000
    322      47.2536      0.00000
    323      47.3337      0.00000
    324      47.3722      0.00000
    325      47.4095      0.00000
    326      47.5159      0.00000
    327      47.5755      0.00000
    328      47.6504      0.00000
    329      47.7251      0.00000
    330      47.7636      0.00000
    331      47.7739      0.00000
    332      47.8499      0.00000
    333      47.8550      0.00000
    334      47.9465      0.00000
    335      47.9989      0.00000
    336      48.2420      0.00000
    337      48.5755      0.00000
    338      48.6513      0.00000
    339      48.7077      0.00000
    340      48.8394      0.00000
    341      49.0602      0.00000
    342      49.1440      0.00000
    343      49.3306      0.00000
    344      49.4020      0.00000
    345      49.6683      0.00000
    346      49.7337      0.00000
    347      49.7948      0.00000
    348      49.9431      0.00000
    349      50.0535      0.00000
    350      50.3629      0.00000
    351      50.5533      0.00000
    352      50.7296      0.00000
    353      50.8670      0.00000
    354      50.9510      0.00000
    355      51.1590      0.00000
    356      51.2738      0.00000
    357      51.4488      0.00000
    358      51.6508      0.00000
    359      51.7690      0.00000
    360      51.8675      0.00000
    361      51.9966      0.00000
    362      52.0377      0.00000
    363      52.2929      0.00000
    364      52.4180      0.00000
    365      52.7447      0.00000
    366      52.9458      0.00000
    367      52.9897      0.00000
    368      53.0551      0.00000
    369      53.1504      0.00000
    370      53.3142      0.00000
    371      53.4478      0.00000
    372      53.8379      0.00000
    373      53.8952      0.00000
    374      53.9296      0.00000
    375      54.1155      0.00000
    376      54.2599      0.00000
    377      54.3740      0.00000
    378      54.4395      0.00000
    379      54.5111      0.00000
    380      54.6165      0.00000
    381      54.7978      0.00000
    382      54.8249      0.00000
    383      54.9251      0.00000
    384      55.0026      0.00000
    385      55.1468      0.00000
    386      55.3739      0.00000
    387      55.4506      0.00000
    388      55.6533      0.00000
    389      55.6585      0.00000
    390      55.7911      0.00000
    391      55.9741      0.00000
    392      56.1049      0.00000
    393      56.2464      0.00000
    394      56.5486      0.00000
    395      56.5954      0.00000
    396      56.7200      0.00000
    397      56.7828      0.00000
    398      57.0912      0.00000
    399      57.2529      0.00000
    400      57.3200      0.00000
    401      57.3665      0.00000
    402      57.4739      0.00000
    403      57.6918      0.00000
    404      57.8287      0.00000
    405      58.0294      0.00000
    406      58.2542      0.00000
    407      58.2879      0.00000
    408      58.4157      0.00000
    409      58.6050      0.00000
    410      58.8584      0.00000
    411      58.8614      0.00000
    412      59.0428      0.00000
    413      59.1228      0.00000
    414      59.2165      0.00000
    415      59.2668      0.00000
    416      59.4416      0.00000
    417      59.5365      0.00000
    418      59.7083      0.00000
    419      59.8245      0.00000
    420      59.9368      0.00000
    421      59.9900      0.00000
    422      60.0846      0.00000
    423      60.3763      0.00000
    424      60.4187      0.00000
    425      60.6330      0.00000
    426      60.8339      0.00000
    427      60.9338      0.00000
    428      61.1568      0.00000
    429      61.2652      0.00000
    430      61.4400      0.00000
    431      61.5577      0.00000
    432      61.6041      0.00000
    433      61.6649      0.00000
    434      61.8829      0.00000
    435      61.9677      0.00000
    436      62.1505      0.00000
    437      62.2829      0.00000
    438      62.3907      0.00000
    439      62.4404      0.00000
    440      62.6289      0.00000
    441      62.8121      0.00000
    442      63.0453      0.00000
    443      63.1404      0.00000
    444      63.2150      0.00000
    445      63.3558      0.00000
    446      63.5532      0.00000
    447      63.6600      0.00000
    448      63.8418      0.00000
    449      63.9539      0.00000
    450      64.0419      0.00000
    451      64.0924      0.00000
    452      64.2852      0.00000
    453      64.3463      0.00000
    454      64.4029      0.00000
    455      64.4991      0.00000
    456      64.5952      0.00000
    457      64.7917      0.00000
    458      64.8148      0.00000
    459      65.1025      0.00000
    460      65.2272      0.00000
    461      65.3250      0.00000
    462      65.3873      0.00000
    463      65.5138      0.00000
    464      65.7403      0.00000
    465      65.7645      0.00000
    466      65.9362      0.00000
    467      65.9771      0.00000
    468      66.2052      0.00000
    469      66.2611      0.00000
    470      66.6095      0.00000
    471      66.6429      0.00000
    472      66.7790      0.00000
    473      67.0955      0.00000
    474      67.2761      0.00000
    475      67.4157      0.00000
    476      67.4503      0.00000
    477      67.7019      0.00000
    478      68.0113      0.00000
    479      68.1359      0.00000
    480      68.5003      0.00000
    481      68.8407      0.00000
    482      68.9812      0.00000
    483      69.1559      0.00000
    484      69.1867      0.00000
    485      69.5541      0.00000
    486      69.6113      0.00000
    487      69.8239      0.00000
    488      70.1580      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
 -7.268   0.029   0.004  -0.021   0.005  -7.493   0.029   0.004
  0.029  -7.237  -0.003  -0.017   0.016   0.029  -7.462  -0.003
  0.004  -0.003  -7.245   0.004   0.016   0.004  -0.003  -7.470
 -0.021  -0.017   0.004  -7.253   0.019  -0.021  -0.017   0.004
  0.005   0.016   0.016   0.019  -7.269   0.004   0.016   0.016
 -7.493   0.029   0.004  -0.021   0.004  -7.707   0.028   0.004
  0.029  -7.462  -0.003  -0.017   0.016   0.028  -7.677  -0.003
  0.004  -0.003  -7.470   0.004   0.016   0.004  -0.003  -7.685
 -0.021  -0.017   0.004  -7.478   0.019  -0.021  -0.017   0.004
  0.004   0.016   0.016   0.019  -7.494   0.004   0.016   0.015
  0.008   0.012  -0.008  -0.014   0.007   0.008   0.012  -0.008
  0.017   0.024  -0.016  -0.027   0.014   0.017   0.024  -0.016
 -0.043  -0.022   0.015  -0.000   0.021  -0.044  -0.022   0.016
 -0.000  -0.012  -0.015  -0.030   0.003  -0.000  -0.012  -0.015
 -0.018  -0.000   0.022  -0.015  -0.024  -0.018  -0.000   0.022
 -0.054  -0.029   0.020  -0.000   0.027  -0.055  -0.029   0.020
 -0.000  -0.016  -0.020  -0.039   0.004  -0.000  -0.016  -0.020
 -0.023  -0.000   0.027  -0.020  -0.031  -0.023  -0.000   0.027
 total augmentation occupancy for first ion, spin component:           1
  1.564  -0.215   0.102   0.157   0.264  -2.529   0.233  -0.128  -0.192  -0.301   0.014  -0.009  -0.058   0.005  -0.019   0.018
 -0.215   1.909   0.237   0.235   0.055   0.228  -2.875  -0.255  -0.293  -0.060  -0.039  -0.011  -0.002  -0.006  -0.017   0.006
  0.102   0.237   1.452   0.096   0.174  -0.106  -0.254  -2.230  -0.172  -0.354   0.003   0.013   0.045   0.048   0.004  -0.010
  0.157   0.235   0.096   1.504   0.162  -0.184  -0.278  -0.185  -2.325  -0.188  -0.232   0.013  -0.003   0.045   0.052   0.000
  0.264   0.055   0.174   0.162   1.466  -0.306  -0.067  -0.341  -0.172  -2.341   0.179  -0.010   0.052  -0.008   0.019  -0.012
 -2.529   0.228  -0.106  -0.184  -0.306   4.395  -0.032   0.012   0.133   0.337  -0.031   0.027   0.009   0.010   0.020  -0.028
  0.233  -2.875  -0.254  -0.278  -0.067  -0.032   4.791   0.318   0.197   0.048   0.048   0.029  -0.010  -0.001   0.019  -0.014
 -0.128  -0.255  -2.230  -0.185  -0.341   0.012   0.318   3.888   0.148   0.638   0.008  -0.022  -0.032  -0.041   0.029   0.016
 -0.192  -0.293  -0.172  -2.325  -0.172   0.133   0.197   0.148   4.083   0.197   0.201  -0.031  -0.003  -0.030  -0.090   0.002
 -0.301  -0.060  -0.354  -0.188  -2.341   0.337   0.048   0.638   0.197   4.109  -0.358   0.014  -0.054  -0.027  -0.004   0.020
  0.014  -0.039   0.003  -0.232   0.179  -0.031   0.048   0.008   0.201  -0.358   1.993  -0.079  -0.001  -0.007   0.039  -0.005
 -0.009  -0.011   0.013   0.013  -0.010   0.027   0.029  -0.022  -0.031   0.014  -0.079   0.005  -0.003   0.000   0.001   0.000
 -0.058  -0.002   0.045  -0.003   0.052   0.009  -0.010  -0.032  -0.003  -0.054  -0.001  -0.003   0.296  -0.025  -0.009  -0.030
  0.005  -0.006   0.048   0.045  -0.008   0.010  -0.001  -0.041  -0.030  -0.027  -0.007   0.000  -0.025   0.314   0.006   0.003
 -0.019  -0.017   0.004   0.052   0.019   0.020   0.019   0.029  -0.090  -0.004   0.039   0.001  -0.009   0.006   0.221   0.001
  0.018   0.006  -0.010   0.000  -0.012  -0.028  -0.014   0.016   0.002   0.020  -0.005   0.000  -0.030   0.003   0.001   0.003
 -0.001   0.004  -0.003   0.000  -0.000   0.000  -0.005   0.001  -0.007   0.005  -0.002   0.000   0.003  -0.035  -0.001  -0.000
  0.007   0.002  -0.005  -0.003  -0.000  -0.013  -0.002   0.007   0.003  -0.003  -0.008  -0.000   0.002  -0.000  -0.026  -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
 -----------------------------------------------------------------------------------------------
   -.257E+01 0.404E+02 0.560E+02   0.427E+01 -.391E+02 -.553E+02   -.750E+00 -.209E+00 -.234E+00   -.360E-01 -.125E+00 -.536E-01
   0.264E+02 -.401E+02 0.396E+02   -.272E+02 0.384E+02 -.413E+02   0.112E+01 0.123E+01 0.422E+00   0.100E-01 0.874E-01 -.325E-01
   -.325E+02 0.476E+02 0.275E+02   0.312E+02 -.484E+02 -.279E+02   0.690E+00 -.210E+00 -.852E+00   -.197E-01 -.718E-01 -.192E-01
   0.525E+02 -.356E+01 -.505E+02   -.518E+02 0.550E+01 0.521E+02   -.687E+00 -.248E+01 -.272E+00   0.342E-01 0.209E-01 0.238E-01
   0.334E+02 -.740E+02 0.910E+02   -.319E+02 0.739E+02 -.956E+02   -.159E+01 0.160E+01 0.270E+01   0.575E-01 0.984E-01 -.447E-01
   0.876E+02 0.674E+02 -.592E+02   -.898E+02 -.661E+02 0.590E+02   0.173E+01 -.846E+00 -.597E+00   0.131E+00 -.165E+00 0.124E+00
   -.459E+02 -.983E+02 0.873E+02   0.462E+02 0.102E+03 -.898E+02   -.755E+00 -.213E+01 0.622E+00   -.629E-01 0.165E+00 -.256E-01
   -.109E+03 0.689E+02 -.888E+02   0.112E+03 -.702E+02 0.894E+02   -.183E+01 0.363E+00 -.691E+00   -.805E-01 -.108E+00 0.794E-01
   -.292E+02 -.127E+02 0.219E+02   0.288E+02 0.124E+02 -.216E+02   0.879E+00 -.144E+01 0.137E+01   -.327E-01 0.194E-01 -.254E-01
   0.339E+02 0.285E+02 -.278E+02   -.330E+02 -.290E+02 0.295E+02   -.117E+01 -.223E+00 -.630E+00   0.133E-01 -.531E-01 0.957E-02
   0.274E+02 -.344E+02 -.163E+02   -.276E+02 0.348E+02 0.161E+02   -.135E+00 0.876E+00 -.154E+00   0.101E-01 0.524E-01 0.166E-01
   -.470E+02 -.132E+02 -.327E+02   0.468E+02 0.118E+02 0.341E+02   0.799E+00 -.523E-01 -.104E+01   -.253E-01 0.467E-01 0.233E-01
   -.225E+01 0.412E+02 -.492E+02   0.174E+01 -.408E+02 0.499E+02   0.382E+00 0.116E+00 0.135E+01   -.120E-01 -.856E-01 0.758E-02
   0.861E+01 -.520E+02 -.257E+02   -.719E+01 0.520E+02 0.258E+02   0.311E+00 0.158E+01 -.516E+00   -.872E-02 0.708E-01 0.283E-01
   0.326E+02 0.542E+02 0.270E+02   -.323E+02 -.535E+02 -.274E+02   -.101E+01 -.214E+01 0.157E+01   0.169E-01 -.901E-02 -.423E-01
   -.323E+02 -.176E+02 -.277E+01   0.295E+02 0.168E+02 0.296E+01   0.217E-01 0.185E+01 -.152E+00   -.500E-02 0.624E-01 -.204E-01
 -----------------------------------------------------------------------------------------------
   0.200E+01 0.211E+01 -.295E+01   0.178E-13 0.213E-13 0.183E-12   -.199E+01 -.212E+01 0.290E+01   -.979E-02 0.534E-02 0.488E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.15862      2.34654      0.86221         0.913338      0.895924      0.426036
      1.78714      4.70506      1.74618         0.328482     -0.452588     -1.292263
      5.05211      1.26058      2.46697        -0.551348     -1.084299     -1.271797
      2.34794      0.44595      2.51113         0.014955     -0.519634      1.359770
      3.63372      0.02582      0.45087        -0.006204      1.554343     -2.009117
      3.35705      3.05201      3.00848        -0.271007      0.277684     -0.691897
      5.17386      4.54286      1.95072        -0.559475      1.290693     -1.881330
      0.17566      3.18239      3.42310         1.382147     -1.085298     -0.052364
      0.20761      0.16218      0.27706         0.456314     -1.712157      1.592789
      2.40137      1.55937      4.95346        -0.195112     -0.775158      1.077688
      2.08983      4.76642      4.97770        -0.310564      1.292232     -0.352865
      0.12478      6.40306      3.74119         0.629379     -1.381464      0.399999
      5.42187      1.77004      5.22148        -0.138114      0.386841      1.981142
      4.31544      5.48591      4.41054         1.712505      1.617699     -0.390191
      3.79925      3.55365      6.32345        -0.610647     -1.470887      1.090911
      6.37971      4.19317      5.91231        -2.795481      1.161848      0.019471
 -----------------------------------------------------------------------------------
    total drift:                               -0.000832     -0.004220      0.005982


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.32110079 eV

  energy  without entropy=     -176.32559764  energy(sigma->0) =     -176.32259974
 
 d Force = 0.8476564E-02[-0.627E-04, 0.170E-01]  d Energy = 0.8537124E-02-0.606E-04
 d Force =-0.1382582E+01[-0.147E+01,-0.129E+01]  d Ewald  =-0.1382696E+01 0.114E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9976

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.321101  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.576080 eV

  maximum distance moved by ions :      0.23E-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= 0.998 BETA= 0.000
     LOOP+:  cpu time    4.06: real time    4.08


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.30: 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  :  1592
 total energy-change (2. order) :-0.8511385E-02  (-0.5011867E-04)
 number of electron     111.9999910 magnetization 
 augmentation part       25.2496278 magnetization 

 Broyden mixing:
  rms(total) = 0.10446E-01    rms(broyden)= 0.10410E-01
  rms(prec ) = 0.14820E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6514.61929726
  -Hartree energ DENC   =      -963.52545536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12821489
  PAW double counting   =     15502.01843512   -14649.66219060
  entropy T*S    EENTRO =         0.00449688
  eigenvalues    EBANDS =      -259.74861568
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.32971132 eV

  energy without entropy =     -176.33420821  energy(sigma->0) =     -176.33121028


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




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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3925559E-03  (-0.4288783E-03)
 number of electron     111.9999910 magnetization 
 augmentation part       25.2515245 magnetization 

 Broyden mixing:
  rms(total) = 0.83605E-02    rms(broyden)= 0.83568E-02
  rms(prec ) = 0.14241E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8028
  0.8028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6514.61929726
  -Hartree energ DENC   =      -963.46958805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13037855
  PAW double counting   =     15503.29593626   -14650.93774280
  entropy T*S    EENTRO =         0.00449688
  eigenvalues    EBANDS =      -259.80466082
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.33010388 eV

  energy without entropy =     -176.33460076  energy(sigma->0) =     -176.33160284


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




----------------------------------------- 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    0.36: 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  :   920
 total energy-change (2. order) : 0.5347990E-04  (-0.1347712E-04)
 number of electron     111.9999910 magnetization 
 augmentation part       25.2515245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6514.61929726
  -Hartree energ DENC   =      -963.48788098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13085073
  PAW double counting   =     15503.97459411   -14651.61732940
  entropy T*S    EENTRO =         0.00449688
  eigenvalues    EBANDS =      -259.78491349
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.33005040 eV

  energy without entropy =     -176.33454728  energy(sigma->0) =     -176.33154936


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




 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 -36.6218       2 -36.8593       3 -36.4898       4 -36.3193       5 -34.2967
       6 -33.8009       7 -33.7774       8 -33.8713       9 -34.6122      10 -35.1969
      11 -34.3380      12 -34.4837      13 -38.6146      14 -38.6395      15 -38.7206
      16 -38.3946
 
 
 
 E-fermi :   6.2636     XC(G=0): -12.6462     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0222      2.00000
      2     -24.7611      2.00000
      3     -24.7112      2.00000
      4     -24.5715      2.00000
      5     -24.5483      2.00000
      6     -24.3295      2.00000
      7     -24.3094      2.00000
      8     -24.2013      2.00000
      9     -24.1331      2.00000
     10     -24.0857      2.00000
     11     -23.6549      2.00000
     12     -23.5250      2.00000
     13      -1.4250      2.00000
     14       1.2448      2.00000
     15       1.4558      2.00000
     16       1.5167      2.00000
     17       1.7871      2.00000
     18       1.8522      2.00000
     19       1.9488      2.00000
     20       2.1111      2.00000
     21       2.2671      2.00000
     22       2.3945      2.00000
     23       2.4540      2.00000
     24       2.6115      2.00000
     25       2.6335      2.00000
     26       2.7544      2.00000
     27       3.0270      2.00000
     28       3.1039      2.00000
     29       3.2531      2.00000
     30       3.3327      2.00000
     31       3.3980      2.00000
     32       3.6167      2.00000
     33       3.6908      2.00000
     34       3.6997      2.00000
     35       3.7571      2.00000
     36       3.9125      2.00000
     37       4.0216      2.00000
     38       4.0856      2.00000
     39       4.2316      2.00000
     40       4.3129      2.00000
     41       4.3598      2.00000
     42       4.5391      2.00000
     43       4.6972      2.00000
     44       4.8603      2.00000
     45       4.9399      2.00000
     46       5.0631      2.00000
     47       5.1450      2.00000
     48       5.2866      2.00000
     49       5.3873      2.00000
     50       5.4797      2.00000
     51       5.5572      2.00000
     52       5.7360      2.00000
     53       5.8269      2.00000
     54       5.8817      2.00000
     55       5.9529      2.00000
     56       6.1983      2.00000
     57       6.7875     -0.00000
     58       6.9739     -0.00000
     59       7.0808     -0.00000
     60       7.1705     -0.00000
     61       7.4024     -0.00000
     62       7.4913     -0.00000
     63       7.6260     -0.00000
     64       7.7420     -0.00000
     65       7.8500     -0.00000
     66       8.0046     -0.00000
     67       8.1204     -0.00000
     68       8.1629     -0.00000
     69       8.3750     -0.00000
     70       8.3909      0.00000
     71       8.5438      0.00000
     72       8.6252      0.00000
     73       8.7842      0.00000
     74       8.9971      0.00000
     75       9.2124      0.00000
     76       9.2653      0.00000
     77       9.3718      0.00000
     78       9.5158      0.00000
     79       9.6338      0.00000
     80       9.6921      0.00000
     81       9.7119      0.00000
     82       9.8245      0.00000
     83      10.0889      0.00000
     84      10.1697      0.00000
     85      10.2550      0.00000
     86      10.3338      0.00000
     87      10.4164      0.00000
     88      10.5571      0.00000
     89      10.7075      0.00000
     90      10.7964      0.00000
     91      10.9430      0.00000
     92      10.9810      0.00000
     93      11.1632      0.00000
     94      11.2555      0.00000
     95      11.3467      0.00000
     96      11.4230      0.00000
     97      11.6673      0.00000
     98      11.7622      0.00000
     99      11.9873      0.00000
    100      12.0870      0.00000
    101      12.3231      0.00000
    102      12.3502      0.00000
    103      12.5723      0.00000
    104      12.7069      0.00000
    105      13.1804      0.00000
    106      14.7871      0.00000
    107      15.2241      0.00000
    108      15.6743      0.00000
    109      16.0163      0.00000
    110      16.2042      0.00000
    111      16.4918      0.00000
    112      16.8484      0.00000
    113      17.1313      0.00000
    114      17.2593      0.00000
    115      17.8766      0.00000
    116      17.9062      0.00000
    117      18.0640      0.00000
    118      18.3799      0.00000
    119      18.9445      0.00000
    120      19.1804      0.00000
    121      19.4421      0.00000
    122      19.6774      0.00000
    123      19.7687      0.00000
    124      19.8517      0.00000
    125      19.9099      0.00000
    126      20.4085      0.00000
    127      20.4946      0.00000
    128      20.5128      0.00000
    129      20.6084      0.00000
    130      20.7236      0.00000
    131      20.7650      0.00000
    132      21.0098      0.00000
    133      21.3128      0.00000
    134      21.3719      0.00000
    135      21.6364      0.00000
    136      21.9065      0.00000
    137      22.2956      0.00000
    138      22.3602      0.00000
    139      22.4367      0.00000
    140      22.6026      0.00000
    141      22.6683      0.00000
    142      22.9696      0.00000
    143      23.0386      0.00000
    144      23.2202      0.00000
    145      23.2933      0.00000
    146      23.3777      0.00000
    147      23.6434      0.00000
    148      24.0569      0.00000
    149      24.1393      0.00000
    150      24.3664      0.00000
    151      24.6959      0.00000
    152      24.9286      0.00000
    153      25.0652      0.00000
    154      25.1267      0.00000
    155      25.3158      0.00000
    156      25.4920      0.00000
    157      25.5695      0.00000
    158      25.8026      0.00000
    159      26.0760      0.00000
    160      26.1585      0.00000
    161      26.5729      0.00000
    162      26.7062      0.00000
    163      26.7358      0.00000
    164      27.1464      0.00000
    165      27.3727      0.00000
    166      27.4754      0.00000
    167      27.9091      0.00000
    168      28.0864      0.00000
    169      28.1779      0.00000
    170      28.3598      0.00000
    171      28.4249      0.00000
    172      28.7841      0.00000
    173      28.9270      0.00000
    174      28.9973      0.00000
    175      29.3086      0.00000
    176      29.3628      0.00000
    177      29.5210      0.00000
    178      29.7798      0.00000
    179      29.9749      0.00000
    180      30.2696      0.00000
    181      30.4564      0.00000
    182      30.7237      0.00000
    183      30.8905      0.00000
    184      31.1864      0.00000
    185      31.4631      0.00000
    186      31.5306      0.00000
    187      31.6745      0.00000
    188      31.7454      0.00000
    189      31.9867      0.00000
    190      32.0752      0.00000
    191      32.4610      0.00000
    192      32.5342      0.00000
    193      32.6637      0.00000
    194      32.7702      0.00000
    195      32.9594      0.00000
    196      33.1358      0.00000
    197      33.2266      0.00000
    198      33.5603      0.00000
    199      33.7035      0.00000
    200      33.8049      0.00000
    201      33.9054      0.00000
    202      33.9900      0.00000
    203      34.2059      0.00000
    204      34.3448      0.00000
    205      34.3751      0.00000
    206      34.4120      0.00000
    207      34.5168      0.00000
    208      34.7341      0.00000
    209      34.7425      0.00000
    210      34.9150      0.00000
    211      35.0688      0.00000
    212      35.2267      0.00000
    213      35.4280      0.00000
    214      35.6415      0.00000
    215      35.7329      0.00000
    216      35.8229      0.00000
    217      35.9957      0.00000
    218      36.1241      0.00000
    219      36.2978      0.00000
    220      36.3741      0.00000
    221      36.4535      0.00000
    222      36.7278      0.00000
    223      36.7781      0.00000
    224      37.0559      0.00000
    225      37.1534      0.00000
    226      37.4525      0.00000
    227      37.5201      0.00000
    228      37.6147      0.00000
    229      37.7446      0.00000
    230      37.9750      0.00000
    231      38.2393      0.00000
    232      38.2757      0.00000
    233      38.5281      0.00000
    234      38.6599      0.00000
    235      38.6903      0.00000
    236      38.8250      0.00000
    237      38.9577      0.00000
    238      38.9769      0.00000
    239      39.1867      0.00000
    240      39.2598      0.00000
    241      39.3674      0.00000
    242      39.5092      0.00000
    243      39.6216      0.00000
    244      39.6743      0.00000
    245      39.8523      0.00000
    246      39.9562      0.00000
    247      40.0946      0.00000
    248      40.2749      0.00000
    249      40.3676      0.00000
    250      40.6153      0.00000
    251      40.8544      0.00000
    252      40.9670      0.00000
    253      41.0917      0.00000
    254      41.2093      0.00000
    255      41.3086      0.00000
    256      41.4701      0.00000
    257      41.5220      0.00000
    258      41.6053      0.00000
    259      41.6395      0.00000
    260      41.6970      0.00000
    261      41.7555      0.00000
    262      41.7658      0.00000
    263      41.7991      0.00000
    264      41.8218      0.00000
    265      41.8302      0.00000
    266      41.8544      0.00000
    267      41.9002      0.00000
    268      41.9092      0.00000
    269      41.9221      0.00000
    270      41.9479      0.00000
    271      41.9599      0.00000
    272      41.9997      0.00000
    273      42.0470      0.00000
    274      42.0603      0.00000
    275      42.0692      0.00000
    276      42.1002      0.00000
    277      42.1489      0.00000
    278      42.1741      0.00000
    279      42.2335      0.00000
    280      42.2617      0.00000
    281      42.3071      0.00000
    282      42.3267      0.00000
    283      42.3538      0.00000
    284      42.4290      0.00000
    285      42.4525      0.00000
    286      42.4704      0.00000
    287      42.5313      0.00000
    288      42.6030      0.00000
    289      42.6787      0.00000
    290      42.7407      0.00000
    291      42.7706      0.00000
    292      42.9619      0.00000
    293      43.2302      0.00000
    294      43.4001      0.00000
    295      43.4776      0.00000
    296      43.5750      0.00000
    297      43.7635      0.00000
    298      43.8828      0.00000
    299      44.0982      0.00000
    300      44.1619      0.00000
    301      44.2744      0.00000
    302      44.4964      0.00000
    303      44.6109      0.00000
    304      44.9797      0.00000
    305      45.0703      0.00000
    306      45.1226      0.00000
    307      45.1965      0.00000
    308      45.4667      0.00000
    309      45.5467      0.00000
    310      45.8524      0.00000
    311      45.9839      0.00000
    312      46.1146      0.00000
    313      46.2745      0.00000
    314      46.4641      0.00000
    315      46.5238      0.00000
    316      46.6685      0.00000
    317      46.8164      0.00000
    318      46.9727      0.00000
    319      46.9931      0.00000
    320      47.1015      0.00000
    321      47.1676      0.00000
    322      47.2606      0.00000
    323      47.3441      0.00000
    324      47.3676      0.00000
    325      47.4137      0.00000
    326      47.5121      0.00000
    327      47.5681      0.00000
    328      47.6548      0.00000
    329      47.7316      0.00000
    330      47.7645      0.00000
    331      47.7777      0.00000
    332      47.8470      0.00000
    333      47.8556      0.00000
    334      47.9492      0.00000
    335      47.9914      0.00000
    336      48.2480      0.00000
    337      48.5819      0.00000
    338      48.6509      0.00000
    339      48.6911      0.00000
    340      48.8406      0.00000
    341      49.0398      0.00000
    342      49.1656      0.00000
    343      49.3384      0.00000
    344      49.4117      0.00000
    345      49.6864      0.00000
    346      49.7218      0.00000
    347      49.8000      0.00000
    348      49.9458      0.00000
    349      50.0373      0.00000
    350      50.3588      0.00000
    351      50.5703      0.00000
    352      50.7270      0.00000
    353      50.8662      0.00000
    354      50.9605      0.00000
    355      51.1546      0.00000
    356      51.2878      0.00000
    357      51.4619      0.00000
    358      51.6532      0.00000
    359      51.7711      0.00000
    360      51.8761      0.00000
    361      52.0002      0.00000
    362      52.0399      0.00000
    363      52.3031      0.00000
    364      52.3919      0.00000
    365      52.7344      0.00000
    366      52.9354      0.00000
    367      52.9688      0.00000
    368      53.0501      0.00000
    369      53.1191      0.00000
    370      53.3085      0.00000
    371      53.4287      0.00000
    372      53.8147      0.00000
    373      53.8902      0.00000
    374      53.9186      0.00000
    375      54.1170      0.00000
    376      54.2443      0.00000
    377      54.3612      0.00000
    378      54.4390      0.00000
    379      54.5210      0.00000
    380      54.6080      0.00000
    381      54.8029      0.00000
    382      54.8277      0.00000
    383      54.9115      0.00000
    384      55.0110      0.00000
    385      55.1545      0.00000
    386      55.3808      0.00000
    387      55.4572      0.00000
    388      55.6519      0.00000
    389      55.6576      0.00000
    390      55.7976      0.00000
    391      55.9899      0.00000
    392      56.1116      0.00000
    393      56.2438      0.00000
    394      56.5507      0.00000
    395      56.5990      0.00000
    396      56.7257      0.00000
    397      56.7868      0.00000
    398      57.0871      0.00000
    399      57.2626      0.00000
    400      57.3176      0.00000
    401      57.3673      0.00000
    402      57.4798      0.00000
    403      57.6992      0.00000
    404      57.8129      0.00000
    405      58.0489      0.00000
    406      58.2237      0.00000
    407      58.2754      0.00000
    408      58.3977      0.00000
    409      58.5989      0.00000
    410      58.8346      0.00000
    411      58.8483      0.00000
    412      59.0424      0.00000
    413      59.1154      0.00000
    414      59.2077      0.00000
    415      59.2903      0.00000
    416      59.4298      0.00000
    417      59.5448      0.00000
    418      59.6980      0.00000
    419      59.8052      0.00000
    420      59.9517      0.00000
    421      59.9888      0.00000
    422      60.0998      0.00000
    423      60.3943      0.00000
    424      60.4202      0.00000
    425      60.6264      0.00000
    426      60.8316      0.00000
    427      60.9090      0.00000
    428      61.1814      0.00000
    429      61.2546      0.00000
    430      61.4294      0.00000
    431      61.5553      0.00000
    432      61.5847      0.00000
    433      61.6602      0.00000
    434      61.8770      0.00000
    435      61.9583      0.00000
    436      62.1475      0.00000
    437      62.2718      0.00000
    438      62.3868      0.00000
    439      62.4297      0.00000
    440      62.6293      0.00000
    441      62.8298      0.00000
    442      63.0660      0.00000
    443      63.1406      0.00000
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    445      63.3569      0.00000
    446      63.5394      0.00000
    447      63.6739      0.00000
    448      63.8458      0.00000
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    450      64.0367      0.00000
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    452      64.2906      0.00000
    453      64.3403      0.00000
    454      64.3965      0.00000
    455      64.4927      0.00000
    456      64.5874      0.00000
    457      64.7854      0.00000
    458      64.8072      0.00000
    459      65.1103      0.00000
    460      65.2211      0.00000
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    462      65.3902      0.00000
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    464      65.7432      0.00000
    465      65.7589      0.00000
    466      65.9445      0.00000
    467      65.9807      0.00000
    468      66.2087      0.00000
    469      66.2657      0.00000
    470      66.6063      0.00000
    471      66.6403      0.00000
    472      66.7738      0.00000
    473      67.1024      0.00000
    474      67.2568      0.00000
    475      67.4098      0.00000
    476      67.4589      0.00000
    477      67.7035      0.00000
    478      68.0249      0.00000
    479      68.1342      0.00000
    480      68.4958      0.00000
    481      68.8359      0.00000
    482      68.9812      0.00000
    483      69.1552      0.00000
    484      69.2074      0.00000
    485      69.5064      0.00000
    486      69.6276      0.00000
    487      69.8012      0.00000
    488      70.0421      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
 -7.268   0.029   0.005  -0.021   0.005  -7.493   0.029   0.004
  0.029  -7.238  -0.003  -0.017   0.016   0.029  -7.463  -0.003
  0.005  -0.003  -7.245   0.004   0.015   0.004  -0.003  -7.470
 -0.021  -0.017   0.004  -7.253   0.019  -0.021  -0.017   0.004
  0.005   0.016   0.015   0.019  -7.270   0.004   0.016   0.015
 -7.493   0.029   0.004  -0.021   0.004  -7.708   0.028   0.004
  0.029  -7.463  -0.003  -0.017   0.016   0.028  -7.678  -0.003
  0.004  -0.003  -7.470   0.004   0.015   0.004  -0.003  -7.685
 -0.021  -0.017   0.004  -7.478   0.019  -0.021  -0.017   0.004
  0.004   0.016   0.015   0.019  -7.495   0.004   0.015   0.015
  0.008   0.012  -0.008  -0.014   0.006   0.008   0.012  -0.008
  0.016   0.024  -0.016  -0.027   0.013   0.017   0.024  -0.016
 -0.045  -0.021   0.016  -0.000   0.022  -0.045  -0.021   0.016
 -0.000  -0.012  -0.013  -0.032   0.004  -0.000  -0.012  -0.013
 -0.018  -0.000   0.022  -0.014  -0.025  -0.018  -0.000   0.022
 -0.057  -0.027   0.021  -0.000   0.029  -0.057  -0.028   0.021
 -0.000  -0.017  -0.018  -0.041   0.005  -0.000  -0.017  -0.018
 -0.024  -0.000   0.028  -0.018  -0.033  -0.024  -0.000   0.028
 total augmentation occupancy for first ion, spin component:           1
  1.554  -0.216   0.103   0.155   0.264  -2.516   0.236  -0.128  -0.191  -0.301   0.020  -0.009  -0.057   0.003  -0.018   0.019
 -0.216   1.907   0.241   0.230   0.050   0.231  -2.870  -0.259  -0.287  -0.056  -0.040  -0.010  -0.006  -0.005  -0.018   0.006
  0.103   0.241   1.447   0.092   0.175  -0.106  -0.258  -2.222  -0.167  -0.356  -0.000   0.013   0.046   0.049   0.003  -0.010
  0.155   0.230   0.092   1.494   0.158  -0.184  -0.272  -0.179  -2.308  -0.183  -0.226   0.013  -0.007   0.047   0.050   0.001
  0.264   0.050   0.175   0.158   1.457  -0.307  -0.063  -0.342  -0.167  -2.330   0.181  -0.010   0.053  -0.005   0.020  -0.012
 -2.516   0.231  -0.106  -0.184  -0.307   4.381  -0.037   0.011   0.135   0.337  -0.035   0.027   0.008   0.012   0.017  -0.029
  0.236  -2.870  -0.258  -0.272  -0.063  -0.037   4.783   0.324   0.192   0.044   0.052   0.028  -0.006  -0.002   0.020  -0.014
 -0.128  -0.259  -2.222  -0.179  -0.342   0.011   0.324   3.877   0.142   0.642   0.009  -0.022  -0.031  -0.040   0.029   0.016
 -0.191  -0.287  -0.167  -2.308  -0.167   0.135   0.192   0.142   4.063   0.190   0.195  -0.030  -0.001  -0.033  -0.088   0.002
 -0.301  -0.056  -0.356  -0.183  -2.330   0.337   0.044   0.642   0.190   4.094  -0.361   0.014  -0.055  -0.027  -0.008   0.020
  0.020  -0.040  -0.000  -0.226   0.181  -0.035   0.052   0.009   0.195  -0.361   1.987  -0.078  -0.003  -0.004   0.038  -0.005
 -0.009  -0.010   0.013   0.013  -0.010   0.027   0.028  -0.022  -0.030   0.014  -0.078   0.005  -0.003   0.000   0.001   0.000
 -0.057  -0.006   0.046  -0.007   0.053   0.008  -0.006  -0.031  -0.001  -0.055  -0.003  -0.003   0.296  -0.025  -0.009  -0.030
  0.003  -0.005   0.049   0.047  -0.005   0.012  -0.002  -0.040  -0.033  -0.027  -0.004   0.000  -0.025   0.314   0.005   0.003
 -0.018  -0.018   0.003   0.050   0.020   0.017   0.020   0.029  -0.088  -0.008   0.038   0.001  -0.009   0.005   0.221   0.001
  0.019   0.006  -0.010   0.001  -0.012  -0.029  -0.014   0.016   0.002   0.020  -0.005   0.000  -0.030   0.003   0.001   0.003
 -0.001   0.004  -0.003   0.000  -0.001  -0.000  -0.005   0.002  -0.008   0.005  -0.002   0.000   0.003  -0.035  -0.000  -0.000
  0.007   0.002  -0.005  -0.003  -0.000  -0.013  -0.003   0.007   0.004  -0.003  -0.008  -0.000   0.002  -0.000  -0.026  -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
 -----------------------------------------------------------------------------------------------
   -.343E+01 0.394E+02 0.572E+02   0.514E+01 -.384E+02 -.565E+02   -.682E+00 -.157E+00 -.287E+00   -.602E-02 0.128E-01 0.540E-02
   0.260E+02 -.380E+02 0.395E+02   -.267E+02 0.362E+02 -.412E+02   0.109E+01 0.123E+01 0.479E+00   -.161E-01 -.768E-02 0.619E-02
   -.331E+02 0.481E+02 0.280E+02   0.319E+02 -.490E+02 -.285E+02   0.700E+00 -.205E+00 -.861E+00   0.164E-01 0.114E-01 0.108E-01
   0.529E+02 -.417E+01 -.519E+02   -.521E+02 0.632E+01 0.536E+02   -.719E+00 -.250E+01 -.344E+00   -.278E-01 -.987E-02 0.377E-02
   0.320E+02 -.720E+02 0.930E+02   -.302E+02 0.719E+02 -.979E+02   -.164E+01 0.159E+01 0.280E+01   -.354E-01 -.211E-01 0.687E-02
   0.907E+02 0.658E+02 -.589E+02   -.928E+02 -.644E+02 0.587E+02   0.179E+01 -.973E+00 -.611E+00   -.427E-01 0.334E-01 0.244E-02
   -.459E+02 -.999E+02 0.879E+02   0.461E+02 0.103E+03 -.905E+02   -.719E+00 -.219E+01 0.621E+00   0.395E-01 -.279E-01 0.186E-01
   -.111E+03 0.671E+02 -.891E+02   0.114E+03 -.685E+02 0.898E+02   -.186E+01 0.420E+00 -.722E+00   0.267E-01 0.211E-01 -.465E-02
   -.282E+02 -.122E+02 0.230E+02   0.277E+02 0.120E+02 -.228E+02   0.814E+00 -.144E+01 0.132E+01   0.194E-01 -.303E-02 0.314E-02
   0.352E+02 0.283E+02 -.282E+02   -.342E+02 -.289E+02 0.299E+02   -.125E+01 -.249E+00 -.585E+00   -.161E-01 0.105E-01 -.547E-02
   0.281E+02 -.340E+02 -.166E+02   -.283E+02 0.344E+02 0.164E+02   -.216E+00 0.925E+00 -.117E+00   -.152E-01 -.970E-02 -.613E-02
   -.470E+02 -.115E+02 -.335E+02   0.469E+02 0.102E+02 0.350E+02   0.782E+00 -.140E+00 -.100E+01   0.156E-01 -.689E-02 -.282E-02
   -.296E+01 0.423E+02 -.506E+02   0.244E+01 -.421E+02 0.513E+02   0.411E+00 0.405E-01 0.138E+01   0.214E-01 0.149E-01 -.735E-02
   0.833E+01 -.521E+02 -.271E+02   -.698E+01 0.521E+02 0.273E+02   0.332E+00 0.160E+01 -.493E+00   0.419E-02 -.161E-01 -.102E-01
   0.334E+02 0.533E+02 0.268E+02   -.331E+02 -.526E+02 -.273E+02   -.107E+01 -.214E+01 0.161E+01   -.782E-02 0.638E-03 -.288E-02
   -.332E+02 -.181E+02 -.254E+01   0.305E+02 0.175E+02 0.267E+01   0.109E+00 0.183E+01 -.121E+00   0.182E-01 -.720E-02 -.226E-03
 -----------------------------------------------------------------------------------------------
   0.213E+01 0.237E+01 -.310E+01   0.675E-13 0.533E-13 -.551E-13   -.212E+01 -.236E+01 0.308E+01   -.583E-02 -.466E-02 0.175E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.15061      2.34456      0.86859         1.018925      0.937084      0.324824
      1.78551      4.70551      1.74311         0.342627     -0.610391     -1.249740
      5.04761      1.25888      2.46340        -0.462152     -1.120126     -1.315522
      2.34603      0.43637      2.51033         0.032341     -0.368060      1.403681
      3.62151      0.03248      0.45235         0.124823      1.458313     -2.071214
      3.36656      3.04426      3.01653        -0.424471      0.417725     -0.830510
      5.16753      4.54542      1.95496        -0.472914      1.297539     -1.937057
      0.17915      3.18000      3.41524         1.329735     -0.993511      0.027814
      0.20771      0.16084      0.28102         0.354355     -1.702965      1.517290
      2.40626      1.56042      4.95311        -0.279532     -0.809092      1.136695
      2.09221      4.76199      4.97659        -0.405546      1.333608     -0.282374
      0.12579      6.41251      3.73818         0.623735     -1.500910      0.464619
      5.42371      1.77506      5.21589        -0.089722      0.304403      2.078182
      4.31768      5.48688      4.41096         1.687092      1.598876     -0.321739
      3.80424      3.55131      6.32813        -0.755639     -1.444144      1.041033
      6.37354      4.19202      5.91089        -2.622595      1.203113      0.012082
 -----------------------------------------------------------------------------------
    total drift:                                0.001062      0.001463     -0.001936


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.33005040 eV

  energy  without entropy=     -176.33454728  energy(sigma->0) =     -176.33154936
 
 d Force = 0.8964472E-02[ 0.495E-03, 0.174E-01]  d Energy = 0.8949606E-02 0.149E-04
 d Force =-0.1127423E+01[-0.121E+01,-0.105E+01]  d Ewald  =-0.1127530E+01 0.106E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9974

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.330050  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.585030 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
     LOOP+:  cpu time    3.44: real time    3.45


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


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

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.9774347E-02  (-0.4286327E-04)
 number of electron     111.9999921 magnetization 
 augmentation part       25.2521786 magnetization 

 Broyden mixing:
  rms(total) = 0.10752E-01    rms(broyden)= 0.10743E-01
  rms(prec ) = 0.16682E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.77246766
  -Hartree energ DENC   =      -964.29776939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12090735
  PAW double counting   =     15503.27621627   -14650.91376951
  entropy T*S    EENTRO =         0.00449695
  eigenvalues    EBANDS =      -259.84680800
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.33987822 eV

  energy without entropy =     -176.34437517  energy(sigma->0) =     -176.34137721


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




----------------------------------------- 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    0.69: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1834319E-03  (-0.1588004E-03)
 number of electron     111.9999921 magnetization 
 augmentation part       25.2498602 magnetization 

 Broyden mixing:
  rms(total) = 0.10167E-01    rms(broyden)= 0.10164E-01
  rms(prec ) = 0.20263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5642
  0.5642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.77246766
  -Hartree energ DENC   =      -964.28539687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12355029
  PAW double counting   =     15500.25404881   -14647.89459404
  entropy T*S    EENTRO =         0.00449695
  eigenvalues    EBANDS =      -259.85372903
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.34006166 eV

  energy without entropy =     -176.34455861  energy(sigma->0) =     -176.34156064


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




----------------------------------------- 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    0.31: real time    0.31
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.62: real time    0.62

 eigenvalue-minimisations  :   764
 total energy-change (2. order) : 0.1380617E-03  (-0.4050987E-05)
 number of electron     111.9999921 magnetization 
 augmentation part       25.2507749 magnetization 

 Broyden mixing:
  rms(total) = 0.54205E-02    rms(broyden)= 0.54182E-02
  rms(prec ) = 0.59174E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4000
  2.3932  0.4068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.77246766
  -Hartree energ DENC   =      -964.30688028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12178465
  PAW double counting   =     15499.75498112   -14647.39329131
  entropy T*S    EENTRO =         0.00449695
  eigenvalues    EBANDS =      -259.83610823
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.33992360 eV

  energy without entropy =     -176.34442054  energy(sigma->0) =     -176.34142258


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




----------------------------------------- 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    0.27: 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  :   646
 total energy-change (2. order) :-0.6827137E-05  (-0.2251597E-06)
 number of electron     111.9999921 magnetization 
 augmentation part       25.2507749 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.77246766
  -Hartree energ DENC   =      -964.28806646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12219823
  PAW double counting   =     15497.21306733   -14644.85215262
  entropy T*S    EENTRO =         0.00449695
  eigenvalues    EBANDS =      -259.85374019
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.33993042 eV

  energy without entropy =     -176.34442737  energy(sigma->0) =     -176.34142940


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




 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 -36.6244       2 -36.8623       3 -36.4842       4 -36.3177       5 -34.2926
       6 -33.8005       7 -33.7798       8 -33.8672       9 -34.6223      10 -35.1964
      11 -34.3512      12 -34.4827      13 -38.6194      14 -38.6398      15 -38.7251
      16 -38.3964
 
 
 
 E-fermi :   6.2586     XC(G=0): -12.6464     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0166      2.00000
      2     -24.7644      2.00000
      3     -24.7074      2.00000
      4     -24.5695      2.00000
      5     -24.5477      2.00000
      6     -24.3279      2.00000
      7     -24.3077      2.00000
      8     -24.2001      2.00000
      9     -24.1319      2.00000
     10     -24.0882      2.00000
     11     -23.6522      2.00000
     12     -23.5303      2.00000
     13      -1.4239      2.00000
     14       1.2439      2.00000
     15       1.4559      2.00000
     16       1.5183      2.00000
     17       1.7888      2.00000
     18       1.8506      2.00000
     19       1.9485      2.00000
     20       2.1123      2.00000
     21       2.2664      2.00000
     22       2.3931      2.00000
     23       2.4550      2.00000
     24       2.6109      2.00000
     25       2.6276      2.00000
     26       2.7540      2.00000
     27       3.0182      2.00000
     28       3.1056      2.00000
     29       3.2510      2.00000
     30       3.3287      2.00000
     31       3.4038      2.00000
     32       3.6161      2.00000
     33       3.6875      2.00000
     34       3.6996      2.00000
     35       3.7554      2.00000
     36       3.9097      2.00000
     37       4.0132      2.00000
     38       4.0864      2.00000
     39       4.2343      2.00000
     40       4.3127      2.00000
     41       4.3635      2.00000
     42       4.5420      2.00000
     43       4.6932      2.00000
     44       4.8583      2.00000
     45       4.9474      2.00000
     46       5.0591      2.00000
     47       5.1452      2.00000
     48       5.2850      2.00000
     49       5.3859      2.00000
     50       5.4707      2.00000
     51       5.5509      2.00000
     52       5.7341      2.00000
     53       5.8179      2.00000
     54       5.8914      2.00000
     55       5.9557      2.00000
     56       6.1933      2.00000
     57       6.7725     -0.00000
     58       6.9613     -0.00000
     59       7.0984     -0.00000
     60       7.1675     -0.00000
     61       7.4032     -0.00000
     62       7.4921     -0.00000
     63       7.6248     -0.00000
     64       7.7403     -0.00000
     65       7.8467     -0.00000
     66       8.0083     -0.00000
     67       8.1200     -0.00000
     68       8.1663     -0.00000
     69       8.3858      0.00000
     70       8.3976      0.00000
     71       8.5478      0.00000
     72       8.6258      0.00000
     73       8.7832      0.00000
     74       9.0042      0.00000
     75       9.2145      0.00000
     76       9.2794      0.00000
     77       9.3709      0.00000
     78       9.5156      0.00000
     79       9.6405      0.00000
     80       9.6905      0.00000
     81       9.7083      0.00000
     82       9.8385      0.00000
     83      10.0801      0.00000
     84      10.1707      0.00000
     85      10.2605      0.00000
     86      10.3333      0.00000
     87      10.4155      0.00000
     88      10.5528      0.00000
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    488      69.9587      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
 -7.269   0.029   0.005  -0.021   0.005  -7.494   0.029   0.005
  0.029  -7.239  -0.002  -0.017   0.015   0.029  -7.464  -0.002
  0.005  -0.002  -7.246   0.004   0.015   0.005  -0.002  -7.471
 -0.021  -0.017   0.004  -7.253   0.019  -0.021  -0.017   0.004
  0.005   0.015   0.015   0.019  -7.271   0.004   0.015   0.015
 -7.494   0.029   0.005  -0.021   0.004  -7.708   0.029   0.004
  0.029  -7.464  -0.002  -0.017   0.015   0.029  -7.679  -0.002
  0.005  -0.002  -7.471   0.004   0.015   0.004  -0.002  -7.686
 -0.021  -0.017   0.004  -7.478   0.019  -0.020  -0.016   0.004
  0.004   0.015   0.015   0.019  -7.496   0.004   0.015   0.015
  0.008   0.012  -0.008  -0.014   0.006   0.008   0.012  -0.008
  0.016   0.023  -0.016  -0.028   0.013   0.017   0.024  -0.016
 -0.046  -0.020   0.016  -0.001   0.022  -0.046  -0.020   0.017
 -0.001  -0.012  -0.011  -0.033   0.004  -0.001  -0.012  -0.011
 -0.018  -0.001   0.023  -0.013  -0.026  -0.019  -0.001   0.023
 -0.058  -0.026   0.021  -0.001   0.029  -0.059  -0.026   0.021
 -0.001  -0.017  -0.016  -0.043   0.005  -0.001  -0.017  -0.016
 -0.024  -0.001   0.029  -0.017  -0.035  -0.025  -0.001   0.029
 total augmentation occupancy for first ion, spin component:           1
  1.550  -0.217   0.103   0.153   0.264  -2.511   0.239  -0.126  -0.191  -0.301   0.026  -0.009  -0.055   0.001  -0.016   0.019
 -0.217   1.908   0.244   0.225   0.046   0.234  -2.870  -0.263  -0.281  -0.052  -0.040  -0.010  -0.009  -0.003  -0.019   0.006
  0.103   0.244   1.445   0.088   0.176  -0.106  -0.262  -2.219  -0.162  -0.358  -0.002   0.013   0.046   0.051   0.001  -0.010
  0.153   0.225   0.088   1.487   0.153  -0.183  -0.266  -0.174  -2.297  -0.177  -0.220   0.013  -0.010   0.049   0.047   0.001
  0.264   0.046   0.176   0.153   1.453  -0.307  -0.060  -0.344  -0.161  -2.324   0.184  -0.009   0.053  -0.003   0.021  -0.012
 -2.511   0.234  -0.106  -0.183  -0.307   4.375  -0.041   0.010   0.137   0.336  -0.039   0.027   0.006   0.014   0.013  -0.029
  0.239  -2.870  -0.262  -0.266  -0.060  -0.041   4.781   0.329   0.188   0.040   0.056   0.028  -0.003  -0.003   0.021  -0.014
 -0.126  -0.263  -2.219  -0.174  -0.344   0.010   0.329   3.870   0.136   0.646   0.009  -0.022  -0.030  -0.040   0.030   0.016
 -0.191  -0.281  -0.162  -2.297  -0.161   0.137   0.188   0.136   4.050   0.182   0.187  -0.030   0.002  -0.037  -0.085   0.001
 -0.301  -0.052  -0.358  -0.177  -2.324   0.336   0.040   0.646   0.182   4.085  -0.363   0.013  -0.056  -0.028  -0.011   0.020
  0.026  -0.040  -0.002  -0.220   0.184  -0.039   0.056   0.009   0.187  -0.363   1.981  -0.078  -0.004  -0.001   0.037  -0.005
 -0.009  -0.010   0.013   0.013  -0.009   0.027   0.028  -0.022  -0.030   0.013  -0.078   0.005  -0.003   0.000   0.001   0.000
 -0.055  -0.009   0.046  -0.010   0.053   0.006  -0.003  -0.030   0.002  -0.056  -0.004  -0.003   0.296  -0.024  -0.009  -0.030
  0.001  -0.003   0.051   0.049  -0.003   0.014  -0.003  -0.040  -0.037  -0.028  -0.001   0.000  -0.024   0.314   0.005   0.003
 -0.016  -0.019   0.001   0.047   0.021   0.013   0.021   0.030  -0.085  -0.011   0.037   0.001  -0.009   0.005   0.221   0.001
  0.019   0.006  -0.010   0.001  -0.012  -0.029  -0.014   0.016   0.001   0.020  -0.005   0.000  -0.030   0.003   0.001   0.003
 -0.001   0.004  -0.003   0.000  -0.001  -0.001  -0.005   0.002  -0.008   0.006  -0.002   0.000   0.003  -0.035  -0.000  -0.000
  0.007   0.002  -0.005  -0.003  -0.000  -0.012  -0.003   0.007   0.004  -0.003  -0.008  -0.000   0.002  -0.000  -0.026  -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
 -----------------------------------------------------------------------------------------------
   -.418E+01 0.387E+02 0.585E+02   0.592E+01 -.376E+02 -.579E+02   -.611E+00 -.106E+00 -.339E+00   -.625E-02 0.851E-02 -.318E-01
   0.255E+02 -.361E+02 0.394E+02   -.262E+02 0.341E+02 -.411E+02   0.107E+01 0.122E+01 0.541E+00   -.183E-01 -.651E-02 -.215E-01
   -.337E+02 0.486E+02 0.285E+02   0.326E+02 -.495E+02 -.290E+02   0.710E+00 -.196E+00 -.871E+00   0.198E-01 -.148E-01 -.536E-02
   0.531E+02 -.473E+01 -.533E+02   -.523E+02 0.703E+01 0.551E+02   -.760E+00 -.252E+01 -.417E+00   -.263E-01 -.109E-01 -.164E-02
   0.306E+02 -.700E+02 0.950E+02   -.287E+02 0.698E+02 -.100E+03   -.167E+01 0.157E+01 0.289E+01   -.415E-02 -.349E-01 -.682E-01
   0.932E+02 0.643E+02 -.588E+02   -.955E+02 -.627E+02 0.585E+02   0.182E+01 -.108E+01 -.647E+00   -.356E-01 0.565E-01 0.203E-01
   -.459E+02 -.102E+03 0.882E+02   0.462E+02 0.105E+03 -.908E+02   -.680E+00 -.224E+01 0.602E+00   0.290E-01 0.259E-01 -.325E-01
   -.112E+03 0.653E+02 -.894E+02   0.115E+03 -.667E+02 0.902E+02   -.187E+01 0.474E+00 -.735E+00   0.306E-01 0.486E-01 0.349E-01
   -.272E+02 -.118E+02 0.241E+02   0.267E+02 0.116E+02 -.240E+02   0.748E+00 -.143E+01 0.127E+01   0.794E-02 -.129E-01 -.187E-01
   0.363E+02 0.281E+02 -.285E+02   -.354E+02 -.287E+02 0.302E+02   -.133E+01 -.272E+00 -.537E+00   -.159E-01 -.235E-02 0.207E-01
   0.288E+02 -.336E+02 -.169E+02   -.289E+02 0.340E+02 0.167E+02   -.293E+00 0.969E+00 -.817E-01   -.157E-01 0.369E-02 0.142E-01
   -.470E+02 -.995E+01 -.344E+02   0.468E+02 0.858E+01 0.358E+02   0.762E+00 -.219E+00 -.970E+00   0.709E-02 -.214E-01 0.251E-01
   -.371E+01 0.435E+02 -.519E+02   0.321E+01 -.433E+02 0.526E+02   0.441E+00 -.463E-01 0.141E+01   0.209E-01 -.482E-02 0.258E-01
   0.805E+01 -.520E+02 -.284E+02   -.676E+01 0.520E+02 0.286E+02   0.351E+00 0.161E+01 -.470E+00   0.118E-01 -.101E-01 0.234E-01
   0.341E+02 0.524E+02 0.267E+02   -.339E+02 -.517E+02 -.274E+02   -.113E+01 -.214E+01 0.165E+01   -.608E-03 0.162E-01 -.102E-01
   -.341E+02 -.187E+02 -.218E+01   0.315E+02 0.181E+02 0.226E+01   0.196E+00 0.181E+01 -.850E-01   0.133E-01 0.149E-01 0.555E-02
 -----------------------------------------------------------------------------------------------
   0.222E+01 0.253E+01 -.319E+01   0.497E-13 -.355E-14 0.906E-13   -.224E+01 -.259E+01 0.321E+01   0.176E-01 0.559E-01 -.201E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.14303      2.34295      0.87507         1.122132      0.978419      0.228388
      1.78402      4.70572      1.73955         0.348712     -0.762328     -1.200532
      5.04293      1.25674      2.45932        -0.367135     -1.144981     -1.347967
      2.34413      0.42666      2.51008         0.044517     -0.228352      1.432611
      3.60937      0.03973      0.45296         0.248823      1.356370     -2.108010
      3.37588      3.03670      3.02422        -0.580791      0.552292     -0.970835
      5.16102      4.54851      1.95838        -0.371627      1.280637     -1.959006
      0.18319      3.17720      3.40742         1.261152     -0.885575      0.099988
      0.20788      0.15913      0.28530         0.262588     -1.677579      1.440232
      2.41108      1.56129      4.95300        -0.366380     -0.830872      1.187089
      2.09450      4.75786      4.97542        -0.490791      1.361269     -0.214662
      0.12693      6.42162      3.73528         0.617387     -1.609649      0.520010
      5.42553      1.78013      5.21076        -0.038765      0.219425      2.160416
      4.32026      5.48818      4.41131         1.657534      1.571811     -0.256967
      3.80906      3.54867      6.33301        -0.901811     -1.412169      0.989076
      6.36684      4.19112      5.90948        -2.447244      1.229039      0.001572
 -----------------------------------------------------------------------------------
    total drift:                               -0.001699     -0.002244      0.001403


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.33993042 eV

  energy  without entropy=     -176.34442737  energy(sigma->0) =     -176.34142940
 
 d Force = 0.9892229E-02[ 0.162E-02, 0.182E-01]  d Energy = 0.9880025E-02 0.122E-04
 d Force =-0.8467366E+00[-0.921E+00,-0.773E+00]  d Ewald  =-0.8468296E+00 0.930E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9972

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.339930  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.594910 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.32: real time    0.32
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time    3.99: real time    4.01


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: 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    1.32: real time    1.33

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1089862E-01  (-0.4658422E-04)
 number of electron     111.9999924 magnetization 
 augmentation part       25.2505402 magnetization 

 Broyden mixing:
  rms(total) = 0.72055E-02    rms(broyden)= 0.72032E-02
  rms(prec ) = 0.92598E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.22551671
  -Hartree energ DENC   =      -964.78684032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11729941
  PAW double counting   =     15482.41501154   -14630.05327662
  entropy T*S    EENTRO =         0.00449709
  eigenvalues    EBANDS =      -259.91852824
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.35082221 eV

  energy without entropy =     -176.35531931  energy(sigma->0) =     -176.35232124


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




----------------------------------------- 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    0.70: real time    0.70

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.1058757E-03  (-0.1301644E-03)
 number of electron     111.9999924 magnetization 
 augmentation part       25.2508117 magnetization 

 Broyden mixing:
  rms(total) = 0.59243E-02    rms(broyden)= 0.59225E-02
  rms(prec ) = 0.95567E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8433
  0.8433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.22551671
  -Hartree energ DENC   =      -964.85831676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11329753
  PAW double counting   =     15485.12997102   -14632.76451316
  entropy T*S    EENTRO =         0.00449708
  eigenvalues    EBANDS =      -259.85488250
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.35092809 eV

  energy without entropy =     -176.35542517  energy(sigma->0) =     -176.35242712


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




----------------------------------------- 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  :   724
 total energy-change (2. order) : 0.2639473E-04  (-0.3337746E-05)
 number of electron     111.9999924 magnetization 
 augmentation part       25.2508117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.22551671
  -Hartree energ DENC   =      -964.81282345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11542569
  PAW double counting   =     15485.63325092   -14633.27014077
  entropy T*S    EENTRO =         0.00449709
  eigenvalues    EBANDS =      -259.89587355
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.35090169 eV

  energy without entropy =     -176.35539878  energy(sigma->0) =     -176.35240072


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




 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 -36.6281       2 -36.8606       3 -36.4736       4 -36.3120       5 -34.2908
       6 -33.7993       7 -33.7836       8 -33.8599       9 -34.6346      10 -35.1965
      11 -34.3669      12 -34.4826      13 -38.6241      14 -38.6427      15 -38.7291
      16 -38.4012
 
 
 
 E-fermi :   6.2540     XC(G=0): -12.6466     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0077      2.00000
      2     -24.7662      2.00000
      3     -24.7054      2.00000
      4     -24.5701      2.00000
      5     -24.5483      2.00000
      6     -24.3253      2.00000
      7     -24.3034      2.00000
      8     -24.1975      2.00000
      9     -24.1289      2.00000
     10     -24.0910      2.00000
     11     -23.6505      2.00000
     12     -23.5373      2.00000
     13      -1.4234      2.00000
     14       1.2430      2.00000
     15       1.4548      2.00000
     16       1.5201      2.00000
     17       1.7907      2.00000
     18       1.8494      2.00000
     19       1.9491      2.00000
     20       2.1133      2.00000
     21       2.2651      2.00000
     22       2.3911      2.00000
     23       2.4559      2.00000
     24       2.6103      2.00000
     25       2.6236      2.00000
     26       2.7552      2.00000
     27       3.0085      2.00000
     28       3.1080      2.00000
     29       3.2499      2.00000
     30       3.3250      2.00000
     31       3.4087      2.00000
     32       3.6162      2.00000
     33       3.6814      2.00000
     34       3.6986      2.00000
     35       3.7569      2.00000
     36       3.9074      2.00000
     37       4.0049      2.00000
     38       4.0869      2.00000
     39       4.2367      2.00000
     40       4.3135      2.00000
     41       4.3676      2.00000
     42       4.5451      2.00000
     43       4.6893      2.00000
     44       4.8572      2.00000
     45       4.9537      2.00000
     46       5.0537      2.00000
     47       5.1462      2.00000
     48       5.2859      2.00000
     49       5.3836      2.00000
     50       5.4634      2.00000
     51       5.5455      2.00000
     52       5.7332      2.00000
     53       5.8084      2.00000
     54       5.9019      2.00000
     55       5.9595      2.00000
     56       6.1887      2.00000
     57       6.7545     -0.00000
     58       6.9520     -0.00000
     59       7.1153     -0.00000
     60       7.1647     -0.00000
     61       7.4046     -0.00000
     62       7.4921     -0.00000
     63       7.6236     -0.00000
     64       7.7391     -0.00000
     65       7.8440     -0.00000
     66       8.0108     -0.00000
     67       8.1187     -0.00000
     68       8.1719     -0.00000
     69       8.3916      0.00000
     70       8.4105      0.00000
     71       8.5495      0.00000
     72       8.6276      0.00000
     73       8.7831      0.00000
     74       9.0108      0.00000
     75       9.2169      0.00000
     76       9.2916      0.00000
     77       9.3723      0.00000
     78       9.5151      0.00000
     79       9.6467      0.00000
     80       9.6780      0.00000
     81       9.7163      0.00000
     82       9.8540      0.00000
     83      10.0712      0.00000
     84      10.1703      0.00000
     85      10.2660      0.00000
     86      10.3324      0.00000
     87      10.4130      0.00000
     88      10.5492      0.00000
     89      10.7246      0.00000
     90      10.7867      0.00000
     91      10.9379      0.00000
     92      10.9802      0.00000
     93      11.1764      0.00000
     94      11.2599      0.00000
     95      11.3675      0.00000
     96      11.4429      0.00000
     97      11.6656      0.00000
     98      11.7347      0.00000
     99      11.9460      0.00000
    100      12.0804      0.00000
    101      12.3111      0.00000
    102      12.3405      0.00000
    103      12.5742      0.00000
    104      12.6865      0.00000
    105      13.1829      0.00000
    106      14.8509      0.00000
    107      15.2163      0.00000
    108      15.6601      0.00000
    109      16.0253      0.00000
    110      16.1740      0.00000
    111      16.4972      0.00000
    112      16.8282      0.00000
    113      17.1277      0.00000
    114      17.2605      0.00000
    115      17.8753      0.00000
    116      17.9069      0.00000
    117      18.0635      0.00000
    118      18.3730      0.00000
    119      18.9367      0.00000
    120      19.1600      0.00000
    121      19.4235      0.00000
    122      19.6759      0.00000
    123      19.7706      0.00000
    124      19.8791      0.00000
    125      19.9203      0.00000
    126      20.3868      0.00000
    127      20.4997      0.00000
    128      20.5018      0.00000
    129      20.6124      0.00000
    130      20.6554      0.00000
    131      20.7297      0.00000
    132      21.0255      0.00000
    133      21.2920      0.00000
    134      21.3889      0.00000
    135      21.6329      0.00000
    136      21.8885      0.00000
    137      22.2538      0.00000
    138      22.3450      0.00000
    139      22.4358      0.00000
    140      22.6154      0.00000
    141      22.6613      0.00000
    142      22.9577      0.00000
    143      23.0067      0.00000
    144      23.1691      0.00000
    145      23.2973      0.00000
    146      23.3430      0.00000
    147      23.6557      0.00000
    148      24.1035      0.00000
    149      24.1469      0.00000
    150      24.3780      0.00000
    151      24.6808      0.00000
    152      24.9163      0.00000
    153      25.0610      0.00000
    154      25.1131      0.00000
    155      25.3529      0.00000
    156      25.5185      0.00000
    157      25.5970      0.00000
    158      25.8442      0.00000
    159      26.0530      0.00000
    160      26.1381      0.00000
    161      26.5946      0.00000
    162      26.6789      0.00000
    163      26.7395      0.00000
    164      27.1504      0.00000
    165      27.4160      0.00000
    166      27.4914      0.00000
    167      27.8883      0.00000
    168      28.1017      0.00000
    169      28.1874      0.00000
    170      28.3894      0.00000
    171      28.4364      0.00000
    172      28.7743      0.00000
    173      28.9035      0.00000
    174      29.0298      0.00000
    175      29.2873      0.00000
    176      29.4051      0.00000
    177      29.5057      0.00000
    178      29.8030      0.00000
    179      29.9803      0.00000
    180      30.3090      0.00000
    181      30.4453      0.00000
    182      30.7173      0.00000
    183      30.8922      0.00000
    184      31.2236      0.00000
    185      31.4189      0.00000
    186      31.5710      0.00000
    187      31.6472      0.00000
    188      31.7231      0.00000
    189      31.9759      0.00000
    190      32.0891      0.00000
    191      32.4474      0.00000
    192      32.5714      0.00000
    193      32.6703      0.00000
    194      32.7899      0.00000
    195      32.9794      0.00000
    196      33.1203      0.00000
    197      33.2523      0.00000
    198      33.5636      0.00000
    199      33.6904      0.00000
    200      33.8125      0.00000
    201      33.9064      0.00000
    202      33.9987      0.00000
    203      34.1980      0.00000
    204      34.3225      0.00000
    205      34.3677      0.00000
    206      34.4314      0.00000
    207      34.5346      0.00000
    208      34.7527      0.00000
    209      34.7668      0.00000
    210      34.9310      0.00000
    211      35.0509      0.00000
    212      35.2712      0.00000
    213      35.4141      0.00000
    214      35.6352      0.00000
    215      35.7456      0.00000
    216      35.8292      0.00000
    217      35.9797      0.00000
    218      36.1219      0.00000
    219      36.2770      0.00000
    220      36.3343      0.00000
    221      36.4667      0.00000
    222      36.6974      0.00000
    223      36.7751      0.00000
    224      37.0072      0.00000
    225      37.1495      0.00000
    226      37.4551      0.00000
    227      37.5174      0.00000
    228      37.6261      0.00000
    229      37.7194      0.00000
    230      37.9906      0.00000
    231      38.2120      0.00000
    232      38.2641      0.00000
    233      38.5267      0.00000
    234      38.6495      0.00000
    235      38.6767      0.00000
    236      38.8531      0.00000
    237      38.9498      0.00000
    238      38.9723      0.00000
    239      39.1723      0.00000
    240      39.2537      0.00000
    241      39.3460      0.00000
    242      39.4683      0.00000
    243      39.5538      0.00000
    244      39.6503      0.00000
    245      39.8343      0.00000
    246      39.9251      0.00000
    247      40.0825      0.00000
    248      40.3161      0.00000
    249      40.3576      0.00000
    250      40.5956      0.00000
    251      40.9034      0.00000
    252      40.9604      0.00000
    253      41.0888      0.00000
    254      41.2242      0.00000
    255      41.2747      0.00000
    256      41.4648      0.00000
    257      41.5059      0.00000
    258      41.6138      0.00000
    259      41.6521      0.00000
    260      41.7108      0.00000
    261      41.7533      0.00000
    262      41.7704      0.00000
    263      41.8004      0.00000
    264      41.8155      0.00000
    265      41.8233      0.00000
    266      41.8580      0.00000
    267      41.8943      0.00000
    268      41.9000      0.00000
    269      41.9261      0.00000
    270      41.9545      0.00000
    271      41.9589      0.00000
    272      42.0020      0.00000
    273      42.0495      0.00000
    274      42.0573      0.00000
    275      42.0692      0.00000
    276      42.1018      0.00000
    277      42.1476      0.00000
    278      42.1740      0.00000
    279      42.2262      0.00000
    280      42.2632      0.00000
    281      42.3081      0.00000
    282      42.3377      0.00000
    283      42.3496      0.00000
    284      42.4154      0.00000
    285      42.4509      0.00000
    286      42.4639      0.00000
    287      42.5602      0.00000
    288      42.6007      0.00000
    289      42.6579      0.00000
    290      42.7066      0.00000
    291      42.7479      0.00000
    292      42.9415      0.00000
    293      43.2281      0.00000
    294      43.3631      0.00000
    295      43.4779      0.00000
    296      43.5730      0.00000
    297      43.7532      0.00000
    298      43.8411      0.00000
    299      44.0768      0.00000
    300      44.1806      0.00000
    301      44.2701      0.00000
    302      44.5411      0.00000
    303      44.6213      0.00000
    304      45.0168      0.00000
    305      45.1277      0.00000
    306      45.1556      0.00000
    307      45.2633      0.00000
    308      45.4775      0.00000
    309      45.5747      0.00000
    310      45.8541      0.00000
    311      45.9822      0.00000
    312      46.1251      0.00000
    313      46.2707      0.00000
    314      46.4552      0.00000
    315      46.5051      0.00000
    316      46.6849      0.00000
    317      46.8036      0.00000
    318      46.9883      0.00000
    319      47.0192      0.00000
    320      47.0927      0.00000
    321      47.1871      0.00000
    322      47.2660      0.00000
    323      47.3494      0.00000
    324      47.3594      0.00000
    325      47.4230      0.00000
    326      47.5022      0.00000
    327      47.5486      0.00000
    328      47.6547      0.00000
    329      47.7371      0.00000
    330      47.7688      0.00000
    331      47.7880      0.00000
    332      47.8384      0.00000
    333      47.8568      0.00000
    334      47.9592      0.00000
    335      47.9853      0.00000
    336      48.2579      0.00000
    337      48.5877      0.00000
    338      48.6281      0.00000
    339      48.6777      0.00000
    340      48.8455      0.00000
    341      48.9867      0.00000
    342      49.2045      0.00000
    343      49.3630      0.00000
    344      49.4232      0.00000
    345      49.6860      0.00000
    346      49.7102      0.00000
    347      49.8174      0.00000
    348      49.9390      0.00000
    349      50.0184      0.00000
    350      50.3564      0.00000
    351      50.6080      0.00000
    352      50.7017      0.00000
    353      50.8774      0.00000
    354      50.9887      0.00000
    355      51.1498      0.00000
    356      51.3110      0.00000
    357      51.4820      0.00000
    358      51.6651      0.00000
    359      51.7555      0.00000
    360      51.8979      0.00000
    361      52.0026      0.00000
    362      52.0682      0.00000
    363      52.3050      0.00000
    364      52.3477      0.00000
    365      52.7158      0.00000
    366      52.8834      0.00000
    367      52.9396      0.00000
    368      53.0211      0.00000
    369      53.1039      0.00000
    370      53.3036      0.00000
    371      53.3853      0.00000
    372      53.7509      0.00000
    373      53.8194      0.00000
    374      53.9531      0.00000
    375      54.1044      0.00000
    376      54.2220      0.00000
    377      54.3219      0.00000
    378      54.4561      0.00000
    379      54.5362      0.00000
    380      54.5943      0.00000
    381      54.7905      0.00000
    382      54.8153      0.00000
    383      54.9109      0.00000
    384      55.0566      0.00000
    385      55.1766      0.00000
    386      55.4068      0.00000
    387      55.4724      0.00000
    388      55.6419      0.00000
    389      55.6647      0.00000
    390      55.8189      0.00000
    391      56.0178      0.00000
    392      56.1231      0.00000
    393      56.2366      0.00000
    394      56.5397      0.00000
    395      56.6197      0.00000
    396      56.7399      0.00000
    397      56.8022      0.00000
    398      57.0759      0.00000
    399      57.2704      0.00000
    400      57.3208      0.00000
    401      57.3819      0.00000
    402      57.4859      0.00000
    403      57.7064      0.00000
    404      57.7794      0.00000
    405      58.0959      0.00000
    406      58.1604      0.00000
    407      58.2414      0.00000
    408      58.3676      0.00000
    409      58.5783      0.00000
    410      58.7882      0.00000
    411      58.8162      0.00000
    412      59.0311      0.00000
    413      59.0793      0.00000
    414      59.2071      0.00000
    415      59.3279      0.00000
    416      59.4152      0.00000
    417      59.5697      0.00000
    418      59.6778      0.00000
    419      59.7722      0.00000
    420      59.9474      0.00000
    421      60.0097      0.00000
    422      60.1377      0.00000
    423      60.4030      0.00000
    424      60.4434      0.00000
    425      60.6148      0.00000
    426      60.8129      0.00000
    427      60.8798      0.00000
    428      61.2252      0.00000
    429      61.2488      0.00000
    430      61.4259      0.00000
    431      61.5256      0.00000
    432      61.5596      0.00000
    433      61.6609      0.00000
    434      61.8633      0.00000
    435      61.9379      0.00000
    436      62.1378      0.00000
    437      62.2437      0.00000
    438      62.3777      0.00000
    439      62.4128      0.00000
    440      62.6389      0.00000
    441      62.8626      0.00000
    442      63.1039      0.00000
    443      63.1386      0.00000
    444      63.2392      0.00000
    445      63.3567      0.00000
    446      63.5153      0.00000
    447      63.7056      0.00000
    448      63.8457      0.00000
    449      63.9533      0.00000
    450      64.0257      0.00000
    451      64.0994      0.00000
    452      64.2966      0.00000
    453      64.3448      0.00000
    454      64.3775      0.00000
    455      64.4834      0.00000
    456      64.5793      0.00000
    457      64.7701      0.00000
    458      64.8099      0.00000
    459      65.1252      0.00000
    460      65.2097      0.00000
    461      65.3259      0.00000
    462      65.3932      0.00000
    463      65.4984      0.00000
    464      65.7018      0.00000
    465      65.7845      0.00000
    466      65.9523      0.00000
    467      65.9833      0.00000
    468      66.2206      0.00000
    469      66.2734      0.00000
    470      66.5851      0.00000
    471      66.6390      0.00000
    472      66.7696      0.00000
    473      67.1062      0.00000
    474      67.2326      0.00000
    475      67.4010      0.00000
    476      67.4693      0.00000
    477      67.7090      0.00000
    478      68.0474      0.00000
    479      68.1374      0.00000
    480      68.4656      0.00000
    481      68.8379      0.00000
    482      68.9769      0.00000
    483      69.1496      0.00000
    484      69.2598      0.00000
    485      69.4552      0.00000
    486      69.6890      0.00000
    487      69.8004      0.00000
    488      69.9642      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
 -7.270   0.029   0.005  -0.020   0.004  -7.495   0.029   0.005
  0.029  -7.240  -0.002  -0.017   0.015   0.029  -7.465  -0.002
  0.005  -0.002  -7.248   0.004   0.015   0.005  -0.002  -7.473
 -0.020  -0.017   0.004  -7.254   0.019  -0.020  -0.016   0.004
  0.004   0.015   0.015   0.019  -7.273   0.004   0.015   0.015
 -7.495   0.029   0.005  -0.020   0.004  -7.710   0.029   0.005
  0.029  -7.465  -0.002  -0.016   0.015   0.029  -7.680  -0.002
  0.005  -0.002  -7.473   0.004   0.015   0.005  -0.002  -7.687
 -0.020  -0.016   0.004  -7.479   0.019  -0.020  -0.016   0.004
  0.004   0.015   0.015   0.019  -7.498   0.004   0.015   0.015
  0.008   0.012  -0.008  -0.014   0.006   0.008   0.012  -0.008
  0.016   0.023  -0.016  -0.028   0.012   0.017   0.023  -0.016
 -0.047  -0.019   0.017  -0.001   0.022  -0.047  -0.020   0.017
 -0.001  -0.012  -0.010  -0.034   0.004  -0.001  -0.012  -0.010
 -0.018  -0.001   0.023  -0.012  -0.027  -0.018  -0.001   0.023
 -0.059  -0.025   0.021  -0.001   0.029  -0.060  -0.025   0.022
 -0.001  -0.016  -0.014  -0.045   0.005  -0.001  -0.016  -0.014
 -0.024  -0.001   0.029  -0.015  -0.036  -0.024  -0.001   0.029
 total augmentation occupancy for first ion, spin component:           1
  1.545  -0.218   0.103   0.151   0.264  -2.505   0.240  -0.125  -0.191  -0.301   0.031  -0.010  -0.053  -0.001  -0.014   0.018
 -0.218   1.910   0.247   0.219   0.041   0.236  -2.869  -0.266  -0.275  -0.047  -0.040  -0.010  -0.012  -0.001  -0.020   0.006
  0.103   0.247   1.444   0.083   0.178  -0.104  -0.266  -2.214  -0.156  -0.360  -0.004   0.013   0.046   0.051  -0.000  -0.010
  0.151   0.219   0.083   1.480   0.147  -0.184  -0.260  -0.168  -2.284  -0.170  -0.213   0.012  -0.014   0.050   0.044   0.002
  0.264   0.041   0.178   0.147   1.448  -0.307  -0.055  -0.346  -0.155  -2.317   0.187  -0.009   0.054  -0.002   0.022  -0.012
 -2.505   0.236  -0.104  -0.184  -0.307   4.368  -0.044   0.009   0.141   0.335  -0.043   0.027   0.004   0.016   0.010  -0.029
  0.240  -2.869  -0.266  -0.260  -0.055  -0.044   4.778   0.334   0.183   0.035   0.060   0.027   0.001  -0.004   0.023  -0.014
 -0.125  -0.266  -2.214  -0.168  -0.346   0.009   0.334   3.864   0.130   0.649   0.008  -0.022  -0.028  -0.038   0.031   0.016
 -0.191  -0.275  -0.156  -2.284  -0.155   0.141   0.183   0.130   4.036   0.174   0.180  -0.030   0.004  -0.040  -0.082   0.001
 -0.301  -0.047  -0.360  -0.170  -2.317   0.335   0.035   0.649   0.174   4.075  -0.365   0.013  -0.056  -0.029  -0.015   0.020
  0.031  -0.040  -0.004  -0.213   0.187  -0.043   0.060   0.008   0.180  -0.365   1.974  -0.077  -0.006   0.002   0.036  -0.005
 -0.010  -0.010   0.013   0.012  -0.009   0.027   0.027  -0.022  -0.030   0.013  -0.077   0.005  -0.003   0.000   0.001   0.000
 -0.053  -0.012   0.046  -0.014   0.054   0.004   0.001  -0.028   0.004  -0.056  -0.006  -0.003   0.295  -0.023  -0.009  -0.030
 -0.001  -0.001   0.051   0.050  -0.002   0.016  -0.004  -0.038  -0.040  -0.029   0.002   0.000  -0.023   0.313   0.004   0.003
 -0.014  -0.020  -0.000   0.044   0.022   0.010   0.023   0.031  -0.082  -0.015   0.036   0.001  -0.009   0.004   0.221   0.001
  0.018   0.006  -0.010   0.002  -0.012  -0.029  -0.014   0.016   0.001   0.020  -0.005   0.000  -0.030   0.003   0.001   0.003
 -0.000   0.004  -0.004   0.000  -0.001  -0.001  -0.004   0.003  -0.008   0.006  -0.002   0.000   0.003  -0.035  -0.000  -0.000
  0.007   0.002  -0.004  -0.003  -0.000  -0.012  -0.003   0.007   0.004  -0.003  -0.008  -0.000   0.002  -0.000  -0.026  -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
 -----------------------------------------------------------------------------------------------
   -.483E+01 0.381E+02 0.597E+02   0.659E+01 -.370E+02 -.592E+02   -.546E+00 -.543E-01 -.392E+00   0.241E-02 0.945E-02 0.216E-02
   0.251E+02 -.343E+02 0.393E+02   -.258E+02 0.322E+02 -.411E+02   0.104E+01 0.122E+01 0.612E+00   -.643E-02 -.484E-02 -.865E-03
   -.343E+02 0.488E+02 0.288E+02   0.333E+02 -.498E+02 -.293E+02   0.722E+00 -.177E+00 -.876E+00   0.782E-02 0.181E-02 -.771E-03
   0.533E+02 -.518E+01 -.545E+02   -.524E+02 0.763E+01 0.565E+02   -.807E+00 -.253E+01 -.490E+00   -.144E-01 -.722E-02 -.344E-02
   0.294E+02 -.680E+02 0.966E+02   -.273E+02 0.677E+02 -.102E+03   -.168E+01 0.155E+01 0.296E+01   -.153E-01 -.140E-01 0.845E-03
   0.953E+02 0.629E+02 -.588E+02   -.979E+02 -.610E+02 0.584E+02   0.184E+01 -.118E+01 -.684E+00   -.256E-01 0.230E-01 -.113E-01
   -.460E+02 -.103E+03 0.881E+02   0.463E+02 0.106E+03 -.906E+02   -.651E+00 -.229E+01 0.564E+00   0.204E-01 -.886E-02 -.288E-02
   -.113E+03 0.635E+02 -.895E+02   0.116E+03 -.648E+02 0.905E+02   -.187E+01 0.524E+00 -.742E+00   0.212E-01 0.155E-01 -.290E-02
   -.262E+02 -.115E+02 0.253E+02   0.257E+02 0.113E+02 -.251E+02   0.685E+00 -.141E+01 0.122E+01   0.976E-02 -.342E-02 0.174E-02
   0.375E+02 0.279E+02 -.287E+02   -.366E+02 -.284E+02 0.304E+02   -.140E+01 -.286E+00 -.491E+00   -.887E-02 0.311E-02 0.774E-03
   0.294E+02 -.331E+02 -.171E+02   -.296E+02 0.335E+02 0.170E+02   -.368E+00 0.100E+01 -.472E-01   -.769E-02 -.290E-02 0.338E-03
   -.469E+02 -.845E+01 -.351E+02   0.468E+02 0.704E+01 0.366E+02   0.740E+00 -.294E+00 -.943E+00   0.103E-01 -.618E-02 -.120E-02
   -.451E+01 0.446E+02 -.529E+02   0.404E+01 -.443E+02 0.537E+02   0.473E+00 -.138E+00 0.143E+01   0.852E-02 0.719E-02 0.411E-02
   0.778E+01 -.518E+02 -.295E+02   -.653E+01 0.518E+02 0.298E+02   0.369E+00 0.162E+01 -.449E+00   -.173E-02 -.707E-02 -.103E-02
   0.349E+02 0.514E+02 0.268E+02   -.347E+02 -.507E+02 -.275E+02   -.118E+01 -.212E+01 0.167E+01   -.632E-02 0.246E-02 0.294E-02
   -.350E+02 -.192E+02 -.170E+01   0.325E+02 0.187E+02 0.173E+01   0.286E+00 0.177E+01 -.479E-01   0.117E-01 -.154E-02 0.495E-02
 -----------------------------------------------------------------------------------------------
   0.233E+01 0.278E+01 -.329E+01   0.426E-13 0.497E-13 0.302E-13   -.235E+01 -.278E+01 0.330E+01   0.576E-02 0.649E-02 -.654E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.13593      2.34175      0.88163         1.215663      1.005742      0.124710
      1.78268      4.70561      1.73552         0.347734     -0.906614     -1.150871
      5.03812      1.25413      2.45470        -0.267540     -1.164836     -1.368770
      2.34226      0.41690      2.51042         0.057775     -0.087481      1.447463
      3.59738      0.04753      0.45268         0.368937      1.244496     -2.127635
      3.38492      3.02940      3.03148        -0.729144      0.686900     -1.102725
      5.15437      4.55213      1.96096        -0.264620      1.254765     -1.967617
      0.18774      3.17404      3.39966         1.177020     -0.764079      0.172670
      0.20811      0.15708      0.28987         0.174479     -1.637521      1.352417
      2.41581      1.56198      4.95315        -0.449574     -0.844900      1.232106
      2.09668      4.75403      4.97422        -0.571066      1.383173     -0.143512
      0.12820      6.43036      3.73250         0.605877     -1.710766      0.573589
      5.42734      1.78523      5.20609         0.016854      0.122653      2.236538
      4.32319      5.48981      4.41161         1.619637      1.539149     -0.192486
      3.81368      3.54574      6.33809        -1.048436     -1.371083      0.927987
      6.35964      4.19048      5.90807        -2.259881      1.247994     -0.010444
 -----------------------------------------------------------------------------------
    total drift:                               -0.006287     -0.002408      0.003420


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.35090169 eV

  energy  without entropy=     -176.35539878  energy(sigma->0) =     -176.35240072
 
 d Force = 0.1105149E-01[ 0.271E-02, 0.194E-01]  d Energy = 0.1097127E-01 0.802E-04
 d Force =-0.5468725E+00[-0.615E+00,-0.478E+00]  d Ewald  =-0.5469510E+00 0.784E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9968

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.350902  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.605881 eV

  maximum distance moved by ions :      0.22E-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=-1.003
     LOOP+:  cpu time    3.35: real time    3.36


----------------------------------------- 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    1.28
       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  :  1608
 total energy-change (2. order) :-0.1223406E-01  (-0.4507967E-04)
 number of electron     111.9999924 magnetization 
 augmentation part       25.2504565 magnetization 

 Broyden mixing:
  rms(total) = 0.33190E-02    rms(broyden)= 0.33157E-02
  rms(prec ) = 0.42801E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6512.99287637
  -Hartree energ DENC   =      -965.00242294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11117214
  PAW double counting   =     15479.98325219   -14627.62053961
  entropy T*S    EENTRO =         0.00449738
  eigenvalues    EBANDS =      -259.95503112
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.36316215 eV

  energy without entropy =     -176.36765953  energy(sigma->0) =     -176.36466128


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




----------------------------------------- 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    0.38: 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  :   975
 total energy-change (2. order) :-0.1270814E-03  (-0.1629604E-03)
 number of electron     111.9999924 magnetization 
 augmentation part       25.2508939 magnetization 

 Broyden mixing:
  rms(total) = 0.28599E-02    rms(broyden)= 0.28584E-02
  rms(prec ) = 0.42574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6762
  0.6762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6512.99287637
  -Hartree energ DENC   =      -965.04337557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10885967
  PAW double counting   =     15481.01931646   -14628.65308668
  entropy T*S    EENTRO =         0.00449736
  eigenvalues    EBANDS =      -259.92003524
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.36328923 eV

  energy without entropy =     -176.36778659  energy(sigma->0) =     -176.36478835


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




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


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

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8746162E-05  (-0.3490260E-05)
 number of electron     111.9999924 magnetization 
 augmentation part       25.2508939 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6512.99287637
  -Hartree energ DENC   =      -965.02492378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11005019
  PAW double counting   =     15481.16944990   -14628.80395081
  entropy T*S    EENTRO =         0.00449737
  eigenvalues    EBANDS =      -259.93655708
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.36328049 eV

  energy without entropy =     -176.36777786  energy(sigma->0) =     -176.36477961


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




 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 -36.6322       2 -36.8602       3 -36.4641       4 -36.3095       5 -34.2880
       6 -33.7996       7 -33.7877       8 -33.8545       9 -34.6446      10 -35.1962
      11 -34.3829      12 -34.4818      13 -38.6282      14 -38.6452      15 -38.7333
      16 -38.4046
 
 
 
 E-fermi :   6.2500     XC(G=0): -12.6468     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9968      2.00000
      2     -24.7670      2.00000
      3     -24.7021      2.00000
      4     -24.5696      2.00000
      5     -24.5475      2.00000
      6     -24.3241      2.00000
      7     -24.3002      2.00000
      8     -24.1958      2.00000
      9     -24.1269      2.00000
     10     -24.0948      2.00000
     11     -23.6501      2.00000
     12     -23.5467      2.00000
     13      -1.4228      2.00000
     14       1.2424      2.00000
     15       1.4528      2.00000
     16       1.5220      2.00000
     17       1.7925      2.00000
     18       1.8486      2.00000
     19       1.9497      2.00000
     20       2.1139      2.00000
     21       2.2634      2.00000
     22       2.3888      2.00000
     23       2.4571      2.00000
     24       2.6085      2.00000
     25       2.6216      2.00000
     26       2.7573      2.00000
     27       2.9983      2.00000
     28       3.1107      2.00000
     29       3.2494      2.00000
     30       3.3216      2.00000
     31       3.4124      2.00000
     32       3.6166      2.00000
     33       3.6733      2.00000
     34       3.6973      2.00000
     35       3.7607      2.00000
     36       3.9054      2.00000
     37       3.9966      2.00000
     38       4.0873      2.00000
     39       4.2385      2.00000
     40       4.3161      2.00000
     41       4.3714      2.00000
     42       4.5482      2.00000
     43       4.6852      2.00000
     44       4.8561      2.00000
     45       4.9572      2.00000
     46       5.0469      2.00000
     47       5.1483      2.00000
     48       5.2889      2.00000
     49       5.3799      2.00000
     50       5.4572      2.00000
     51       5.5408      2.00000
     52       5.7328      2.00000
     53       5.7988      2.00000
     54       5.9128      2.00000
     55       5.9638      2.00000
     56       6.1847      2.00000
     57       6.7347     -0.00000
     58       6.9445     -0.00000
     59       7.1279     -0.00000
     60       7.1651     -0.00000
     61       7.4065     -0.00000
     62       7.4916     -0.00000
     63       7.6224     -0.00000
     64       7.7376     -0.00000
     65       7.8421     -0.00000
     66       8.0107     -0.00000
     67       8.1179     -0.00000
     68       8.1782     -0.00000
     69       8.3956      0.00000
     70       8.4249      0.00000
     71       8.5476      0.00000
     72       8.6314      0.00000
     73       8.7834      0.00000
     74       9.0168      0.00000
     75       9.2190      0.00000
     76       9.2993      0.00000
     77       9.3776      0.00000
     78       9.5132      0.00000
     79       9.6500      0.00000
     80       9.6670      0.00000
     81       9.7247      0.00000
     82       9.8699      0.00000
     83      10.0634      0.00000
     84      10.1688      0.00000
     85      10.2719      0.00000
     86      10.3318      0.00000
     87      10.4092      0.00000
     88      10.5466      0.00000
     89      10.7285      0.00000
     90      10.7833      0.00000
     91      10.9359      0.00000
     92      10.9788      0.00000
     93      11.1817      0.00000
     94      11.2610      0.00000
     95      11.3793      0.00000
     96      11.4535      0.00000
     97      11.6657      0.00000
     98      11.7201      0.00000
     99      11.9242      0.00000
    100      12.0750      0.00000
    101      12.3058      0.00000
    102      12.3354      0.00000
    103      12.5768      0.00000
    104      12.6769      0.00000
    105      13.1838      0.00000
    106      14.8832      0.00000
    107      15.2126      0.00000
    108      15.6536      0.00000
    109      16.0320      0.00000
    110      16.1597      0.00000
    111      16.5005      0.00000
    112      16.8176      0.00000
    113      17.1255      0.00000
    114      17.2662      0.00000
    115      17.8723      0.00000
    116      17.9082      0.00000
    117      18.0635      0.00000
    118      18.3670      0.00000
    119      18.9319      0.00000
    120      19.1515      0.00000
    121      19.4117      0.00000
    122      19.6759      0.00000
    123      19.7715      0.00000
    124      19.8929      0.00000
    125      19.9249      0.00000
    126      20.3763      0.00000
    127      20.4915      0.00000
    128      20.5053      0.00000
    129      20.6132      0.00000
    130      20.6236      0.00000
    131      20.7105      0.00000
    132      21.0330      0.00000
    133      21.2799      0.00000
    134      21.4003      0.00000
    135      21.6332      0.00000
    136      21.8753      0.00000
    137      22.2272      0.00000
    138      22.3367      0.00000
    139      22.4388      0.00000
    140      22.6028      0.00000
    141      22.6773      0.00000
    142      22.9510      0.00000
    143      22.9963      0.00000
    144      23.1433      0.00000
    145      23.3010      0.00000
    146      23.3290      0.00000
    147      23.6663      0.00000
    148      24.1203      0.00000
    149      24.1544      0.00000
    150      24.3853      0.00000
    151      24.6721      0.00000
    152      24.9124      0.00000
    153      25.0566      0.00000
    154      25.1087      0.00000
    155      25.3699      0.00000
    156      25.5305      0.00000
    157      25.6118      0.00000
    158      25.8655      0.00000
    159      26.0412      0.00000
    160      26.1278      0.00000
    161      26.6074      0.00000
    162      26.6657      0.00000
    163      26.7389      0.00000
    164      27.1485      0.00000
    165      27.4384      0.00000
    166      27.5003      0.00000
    167      27.8766      0.00000
    168      28.1067      0.00000
    169      28.1925      0.00000
    170      28.4020      0.00000
    171      28.4418      0.00000
    172      28.7656      0.00000
    173      28.8962      0.00000
    174      29.0446      0.00000
    175      29.2797      0.00000
    176      29.4278      0.00000
    177      29.4927      0.00000
    178      29.8142      0.00000
    179      29.9826      0.00000
    180      30.3267      0.00000
    181      30.4372      0.00000
    182      30.7131      0.00000
    183      30.8956      0.00000
    184      31.2425      0.00000
    185      31.3961      0.00000
    186      31.5847      0.00000
    187      31.6238      0.00000
    188      31.7283      0.00000
    189      31.9630      0.00000
    190      32.0982      0.00000
    191      32.4361      0.00000
    192      32.5892      0.00000
    193      32.6780      0.00000
    194      32.7980      0.00000
    195      32.9895      0.00000
    196      33.1165      0.00000
    197      33.2612      0.00000
    198      33.5648      0.00000
    199      33.6876      0.00000
    200      33.8178      0.00000
    201      33.9058      0.00000
    202      34.0030      0.00000
    203      34.1914      0.00000
    204      34.3161      0.00000
    205      34.3581      0.00000
    206      34.4378      0.00000
    207      34.5438      0.00000
    208      34.7583      0.00000
    209      34.7807      0.00000
    210      34.9404      0.00000
    211      35.0456      0.00000
    212      35.2926      0.00000
    213      35.3986      0.00000
    214      35.6274      0.00000
    215      35.7620      0.00000
    216      35.8219      0.00000
    217      35.9736      0.00000
    218      36.1179      0.00000
    219      36.2664      0.00000
    220      36.3300      0.00000
    221      36.4787      0.00000
    222      36.6829      0.00000
    223      36.7746      0.00000
    224      36.9845      0.00000
    225      37.1466      0.00000
    226      37.4456      0.00000
    227      37.5162      0.00000
    228      37.6364      0.00000
    229      37.7097      0.00000
    230      37.9965      0.00000
    231      38.1981      0.00000
    232      38.2636      0.00000
    233      38.5278      0.00000
    234      38.6337      0.00000
    235      38.6768      0.00000
    236      38.8663      0.00000
    237      38.9451      0.00000
    238      38.9739      0.00000
    239      39.1606      0.00000
    240      39.2514      0.00000
    241      39.3376      0.00000
    242      39.4488      0.00000
    243      39.5153      0.00000
    244      39.6416      0.00000
    245      39.8293      0.00000
    246      39.9110      0.00000
    247      40.0816      0.00000
    248      40.3247      0.00000
    249      40.3669      0.00000
    250      40.5850      0.00000
    251      40.9166      0.00000
    252      40.9660      0.00000
    253      41.0851      0.00000
    254      41.2275      0.00000
    255      41.2600      0.00000
    256      41.4629      0.00000
    257      41.4983      0.00000
    258      41.6204      0.00000
    259      41.6570      0.00000
    260      41.7165      0.00000
    261      41.7516      0.00000
    262      41.7736      0.00000
    263      41.7995      0.00000
    264      41.8126      0.00000
    265      41.8206      0.00000
    266      41.8596      0.00000
    267      41.8870      0.00000
    268      41.8979      0.00000
    269      41.9270      0.00000
    270      41.9568      0.00000
    271      41.9591      0.00000
    272      42.0028      0.00000
    273      42.0473      0.00000
    274      42.0568      0.00000
    275      42.0699      0.00000
    276      42.1029      0.00000
    277      42.1470      0.00000
    278      42.1732      0.00000
    279      42.2211      0.00000
    280      42.2638      0.00000
    281      42.3093      0.00000
    282      42.3396      0.00000
    283      42.3503      0.00000
    284      42.4091      0.00000
    285      42.4484      0.00000
    286      42.4619      0.00000
    287      42.5600      0.00000
    288      42.6061      0.00000
    289      42.6465      0.00000
    290      42.6953      0.00000
    291      42.7369      0.00000
    292      42.9401      0.00000
    293      43.2280      0.00000
    294      43.3370      0.00000
    295      43.4788      0.00000
    296      43.5763      0.00000
    297      43.7466      0.00000
    298      43.8192      0.00000
    299      44.0716      0.00000
    300      44.1811      0.00000
    301      44.2759      0.00000
    302      44.5575      0.00000
    303      44.6348      0.00000
    304      45.0287      0.00000
    305      45.1452      0.00000
    306      45.1803      0.00000
    307      45.3008      0.00000
    308      45.4825      0.00000
    309      45.5882      0.00000
    310      45.8593      0.00000
    311      45.9815      0.00000
    312      46.1274      0.00000
    313      46.2669      0.00000
    314      46.4495      0.00000
    315      46.4940      0.00000
    316      46.6944      0.00000
    317      46.7977      0.00000
    318      46.9971      0.00000
    319      47.0320      0.00000
    320      47.0900      0.00000
    321      47.1992      0.00000
    322      47.2679      0.00000
    323      47.3395      0.00000
    324      47.3667      0.00000
    325      47.4300      0.00000
    326      47.4973      0.00000
    327      47.5381      0.00000
    328      47.6509      0.00000
    329      47.7380      0.00000
    330      47.7690      0.00000
    331      47.7930      0.00000
    332      47.8332      0.00000
    333      47.8553      0.00000
    334      47.9648      0.00000
    335      47.9886      0.00000
    336      48.2609      0.00000
    337      48.5801      0.00000
    338      48.6181      0.00000
    339      48.6789      0.00000
    340      48.8480      0.00000
    341      48.9576      0.00000
    342      49.2184      0.00000
    343      49.3738      0.00000
    344      49.4272      0.00000
    345      49.6650      0.00000
    346      49.7157      0.00000
    347      49.8277      0.00000
    348      49.9283      0.00000
    349      50.0177      0.00000
    350      50.3583      0.00000
    351      50.6248      0.00000
    352      50.6858      0.00000
    353      50.8850      0.00000
    354      51.0069      0.00000
    355      51.1516      0.00000
    356      51.3196      0.00000
    357      51.4899      0.00000
    358      51.6752      0.00000
    359      51.7381      0.00000
    360      51.9079      0.00000
    361      52.0060      0.00000
    362      52.0921      0.00000
    363      52.2798      0.00000
    364      52.3454      0.00000
    365      52.7061      0.00000
    366      52.8512      0.00000
    367      52.9348      0.00000
    368      52.9898      0.00000
    369      53.1165      0.00000
    370      53.3034      0.00000
    371      53.3632      0.00000
    372      53.7079      0.00000
    373      53.7835      0.00000
    374      53.9741      0.00000
    375      54.0907      0.00000
    376      54.2144      0.00000
    377      54.3020      0.00000
    378      54.4661      0.00000
    379      54.5390      0.00000
    380      54.5899      0.00000
    381      54.7823      0.00000
    382      54.8054      0.00000
    383      54.9181      0.00000
    384      55.0868      0.00000
    385      55.1907      0.00000
    386      55.4239      0.00000
    387      55.4807      0.00000
    388      55.6362      0.00000
    389      55.6714      0.00000
    390      55.8334      0.00000
    391      56.0312      0.00000
    392      56.1270      0.00000
    393      56.2314      0.00000
    394      56.5348      0.00000
    395      56.6291      0.00000
    396      56.7482      0.00000
    397      56.8126      0.00000
    398      57.0705      0.00000
    399      57.2705      0.00000
    400      57.3252      0.00000
    401      57.3942      0.00000
    402      57.4839      0.00000
    403      57.7060      0.00000
    404      57.7655      0.00000
    405      58.1207      0.00000
    406      58.1290      0.00000
    407      58.2175      0.00000
    408      58.3558      0.00000
    409      58.5662      0.00000
    410      58.7714      0.00000
    411      58.7965      0.00000
    412      59.0186      0.00000
    413      59.0521      0.00000
    414      59.2126      0.00000
    415      59.3346      0.00000
    416      59.4236      0.00000
    417      59.5832      0.00000
    418      59.6652      0.00000
    419      59.7604      0.00000
    420      59.9408      0.00000
    421      60.0199      0.00000
    422      60.1594      0.00000
    423      60.3967      0.00000
    424      60.4605      0.00000
    425      60.6094      0.00000
    426      60.7961      0.00000
    427      60.8776      0.00000
    428      61.2301      0.00000
    429      61.2624      0.00000
    430      61.4337      0.00000
    431      61.5040      0.00000
    432      61.5519      0.00000
    433      61.6652      0.00000
    434      61.8579      0.00000
    435      61.9248      0.00000
    436      62.1335      0.00000
    437      62.2259      0.00000
    438      62.3699      0.00000
    439      62.4123      0.00000
    440      62.6459      0.00000
    441      62.8780      0.00000
    442      63.1133      0.00000
    443      63.1406      0.00000
    444      63.2480      0.00000
    445      63.3560      0.00000
    446      63.5076      0.00000
    447      63.7217      0.00000
    448      63.8399      0.00000
    449      63.9533      0.00000
    450      64.0198      0.00000
    451      64.1066      0.00000
    452      64.2995      0.00000
    453      64.3531      0.00000
    454      64.3653      0.00000
    455      64.4824      0.00000
    456      64.5775      0.00000
    457      64.7632      0.00000
    458      64.8179      0.00000
    459      65.1312      0.00000
    460      65.2051      0.00000
    461      65.3211      0.00000
    462      65.3934      0.00000
    463      65.4923      0.00000
    464      65.6802      0.00000
    465      65.7939      0.00000
    466      65.9495      0.00000
    467      65.9842      0.00000
    468      66.2286      0.00000
    469      66.2767      0.00000
    470      66.5718      0.00000
    471      66.6363      0.00000
    472      66.7722      0.00000
    473      67.1028      0.00000
    474      67.2283      0.00000
    475      67.3988      0.00000
    476      67.4707      0.00000
    477      67.7116      0.00000
    478      68.0560      0.00000
    479      68.1405      0.00000
    480      68.4407      0.00000
    481      68.8434      0.00000
    482      68.9701      0.00000
    483      69.1460      0.00000
    484      69.2799      0.00000
    485      69.4291      0.00000
    486      69.7203      0.00000
    487      69.8262      0.00000
    488      70.0715      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
 -7.271   0.029   0.005  -0.020   0.004  -7.496   0.029   0.005
  0.029  -7.242  -0.002  -0.016   0.015   0.029  -7.467  -0.002
  0.005  -0.002  -7.249   0.005   0.014   0.005  -0.002  -7.474
 -0.020  -0.016   0.005  -7.255   0.019  -0.020  -0.016   0.005
  0.004   0.015   0.014   0.019  -7.274   0.004   0.015   0.014
 -7.496   0.029   0.005  -0.020   0.004  -7.711   0.029   0.005
  0.029  -7.467  -0.002  -0.016   0.015   0.029  -7.682  -0.002
  0.005  -0.002  -7.474   0.005   0.014   0.005  -0.002  -7.689
 -0.020  -0.016   0.005  -7.480   0.019  -0.020  -0.016   0.004
  0.004   0.015   0.014   0.019  -7.499   0.004   0.014   0.014
  0.008   0.011  -0.008  -0.014   0.005   0.008   0.011  -0.008
  0.017   0.022  -0.016  -0.028   0.011   0.017   0.022  -0.016
 -0.047  -0.018   0.017  -0.001   0.022  -0.048  -0.019   0.017
 -0.001  -0.011  -0.008  -0.035   0.004  -0.001  -0.011  -0.008
 -0.018  -0.001   0.023  -0.011  -0.028  -0.018  -0.001   0.023
 -0.060  -0.024   0.021  -0.001   0.029  -0.061  -0.024   0.022
 -0.001  -0.016  -0.012  -0.046   0.005  -0.001  -0.016  -0.012
 -0.024  -0.001   0.029  -0.014  -0.037  -0.024  -0.001   0.030
 total augmentation occupancy for first ion, spin component:           1
  1.542  -0.219   0.102   0.150   0.263  -2.502   0.242  -0.122  -0.191  -0.300   0.035  -0.010  -0.050  -0.002  -0.013   0.018
 -0.219   1.913   0.251   0.214   0.036   0.239  -2.872  -0.269  -0.269  -0.042  -0.041  -0.009  -0.015  -0.000  -0.020   0.007
  0.102   0.251   1.445   0.079   0.178  -0.103  -0.269  -2.214  -0.151  -0.361  -0.006   0.013   0.045   0.051  -0.002  -0.010
  0.150   0.214   0.079   1.475   0.142  -0.184  -0.254  -0.161  -2.276  -0.163  -0.206   0.012  -0.018   0.051   0.041   0.002
  0.263   0.036   0.178   0.142   1.445  -0.307  -0.050  -0.348  -0.148  -2.313   0.190  -0.009   0.054   0.000   0.023  -0.012
 -2.502   0.239  -0.103  -0.184  -0.307   4.364  -0.048   0.007   0.145   0.334  -0.046   0.028   0.002   0.018   0.007  -0.029
  0.242  -2.872  -0.269  -0.254  -0.050  -0.048   4.778   0.339   0.178   0.029   0.065   0.027   0.005  -0.005   0.024  -0.014
 -0.122  -0.269  -2.214  -0.161  -0.348   0.007   0.339   3.862   0.124   0.652   0.008  -0.022  -0.027  -0.036   0.032   0.016
 -0.191  -0.269  -0.151  -2.276  -0.148   0.145   0.178   0.124   4.026   0.165   0.172  -0.030   0.007  -0.043  -0.078   0.000
 -0.300  -0.042  -0.361  -0.163  -2.313   0.334   0.029   0.652   0.165   4.067  -0.367   0.012  -0.057  -0.029  -0.017   0.020
  0.035  -0.041  -0.006  -0.206   0.190  -0.046   0.065   0.008   0.172  -0.367   1.968  -0.077  -0.007   0.005   0.035  -0.004
 -0.010  -0.009   0.013   0.012  -0.009   0.028   0.027  -0.022  -0.030   0.012  -0.077   0.005  -0.003   0.000   0.001   0.000
 -0.050  -0.015   0.045  -0.018   0.054   0.002   0.005  -0.027   0.007  -0.057  -0.007  -0.003   0.295  -0.022  -0.009  -0.030
 -0.002  -0.000   0.051   0.051   0.000   0.018  -0.005  -0.036  -0.043  -0.029   0.005   0.000  -0.022   0.312   0.004   0.003
 -0.013  -0.020  -0.002   0.041   0.023   0.007   0.024   0.032  -0.078  -0.017   0.035   0.001  -0.009   0.004   0.221   0.001
  0.018   0.007  -0.010   0.002  -0.012  -0.029  -0.014   0.016   0.000   0.020  -0.004   0.000  -0.030   0.003   0.001   0.003
 -0.000   0.003  -0.004   0.000  -0.002  -0.002  -0.004   0.003  -0.008   0.006  -0.002   0.000   0.003  -0.034  -0.000  -0.000
  0.007   0.002  -0.004  -0.002  -0.000  -0.011  -0.004   0.007   0.004  -0.003  -0.008  -0.000   0.002  -0.000  -0.026  -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
 -----------------------------------------------------------------------------------------------
   -.538E+01 0.375E+02 0.611E+02   0.716E+01 -.365E+02 -.606E+02   -.484E+00 -.299E-02 -.442E+00   -.787E-03 -.756E-03 0.302E-02
   0.247E+02 -.327E+02 0.392E+02   -.254E+02 0.305E+02 -.410E+02   0.100E+01 0.121E+01 0.689E+00   0.200E-03 0.291E-02 0.255E-02
   -.350E+02 0.489E+02 0.291E+02   0.341E+02 -.499E+02 -.296E+02   0.735E+00 -.151E+00 -.876E+00   -.132E-02 0.867E-03 0.159E-02
   0.534E+02 -.553E+01 -.558E+02   -.525E+02 0.811E+01 0.578E+02   -.864E+00 -.254E+01 -.562E+00   0.942E-03 -.116E-02 -.860E-03
   0.284E+02 -.660E+02 0.981E+02   -.262E+02 0.656E+02 -.103E+03   -.168E+01 0.152E+01 0.302E+01   -.199E-02 0.127E-02 0.118E-01
   0.970E+02 0.614E+02 -.590E+02   -.997E+02 -.593E+02 0.585E+02   0.185E+01 -.126E+01 -.726E+00   0.481E-02 -.795E-02 -.485E-02
   -.461E+02 -.104E+03 0.875E+02   0.466E+02 0.107E+03 -.900E+02   -.625E+00 -.233E+01 0.517E+00   0.211E-02 0.173E-03 0.467E-02
   -.113E+03 0.617E+02 -.896E+02   0.116E+03 -.629E+02 0.906E+02   -.185E+01 0.568E+00 -.740E+00   -.299E-02 -.315E-03 -.505E-02
   -.254E+02 -.113E+02 0.264E+02   0.248E+02 0.111E+02 -.263E+02   0.625E+00 -.138E+01 0.115E+01   -.485E-03 0.205E-03 0.198E-02
   0.387E+02 0.275E+02 -.287E+02   -.378E+02 -.281E+02 0.304E+02   -.146E+01 -.292E+00 -.447E+00   0.333E-03 -.555E-03 -.291E-02
   0.300E+02 -.327E+02 -.173E+02   -.302E+02 0.330E+02 0.173E+02   -.442E+00 0.103E+01 -.141E-01   -.827E-03 0.499E-03 -.163E-02
   -.468E+02 -.700E+01 -.358E+02   0.467E+02 0.557E+01 0.374E+02   0.717E+00 -.363E+00 -.918E+00   -.341E-03 0.123E-02 -.272E-02
   -.536E+01 0.455E+02 -.538E+02   0.493E+01 -.453E+02 0.546E+02   0.511E+00 -.237E+00 0.145E+01   -.236E-03 -.146E-02 -.238E-02
   0.748E+01 -.515E+02 -.305E+02   -.629E+01 0.514E+02 0.308E+02   0.385E+00 0.162E+01 -.434E+00   0.757E-03 0.173E-02 -.333E-02
   0.356E+02 0.505E+02 0.270E+02   -.356E+02 -.497E+02 -.278E+02   -.123E+01 -.209E+01 0.169E+01   0.763E-03 -.578E-03 0.200E-02
   -.360E+02 -.196E+02 -.112E+01   0.335E+02 0.191E+02 0.110E+01   0.376E+00 0.173E+01 -.856E-02   0.164E-03 0.305E-03 0.138E-03
 -----------------------------------------------------------------------------------------------
   0.243E+01 0.297E+01 -.335E+01   -.853E-13 -.284E-13 -.187E-12   -.243E+01 -.297E+01 0.335E+01   0.110E-02 -.359E-02 0.407E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.12933      2.34096      0.88822         1.303031      1.022921      0.022502
      1.78148      4.70515      1.73104         0.342369     -1.038923     -1.096264
      5.03322      1.25107      2.44955        -0.166391     -1.174807     -1.377720
      2.34042      0.40712      2.51134         0.070829      0.046622      1.447788
      3.58557      0.05583      0.45151         0.484913      1.131566     -2.122559
      3.39363      3.02240      3.03825        -0.867648      0.806456     -1.233395
      5.14763      4.55627      1.96271        -0.150448      1.215830     -1.957990
      0.19278      3.17057      3.39200         1.080452     -0.634676      0.243204
      0.20837      0.15468      0.29471         0.091387     -1.582010      1.260437
      2.42043      1.56248      4.95356        -0.529245     -0.848648      1.266532
      2.09873      4.75050      4.97298        -0.642434      1.398093     -0.073321
      0.12960      6.43870      3.72985         0.591951     -1.797432      0.617968
      5.42915      1.79035      5.20190         0.077193      0.018473      2.297502
      4.32644      5.49176      4.41186         1.573112      1.502111     -0.132672
      3.81806      3.54254      6.34334        -1.195280     -1.322801      0.865085
      6.35199      4.19011      5.90666        -2.066295      1.255679     -0.025191
 -----------------------------------------------------------------------------------
    total drift:                               -0.002505     -0.001544      0.001904


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.36328049 eV

  energy  without entropy=     -176.36777786  energy(sigma->0) =     -176.36477961
 
 d Force = 0.1234585E-01[ 0.414E-02, 0.205E-01]  d Energy = 0.1237879E-01-0.329E-04
 d Force =-0.2325800E+00[-0.296E+00,-0.169E+00]  d Ewald  =-0.2326403E+00 0.603E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9965

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.363280  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.618260 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.002
     LOOP+:  cpu time    3.37: real time    3.40


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.24: real time    1.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1372788E-01  (-0.5341449E-04)
 number of electron     111.9999927 magnetization 
 augmentation part       25.2502180 magnetization 

 Broyden mixing:
  rms(total) = 0.25997E-02    rms(broyden)= 0.25959E-02
  rms(prec ) = 0.39062E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.08256986
  -Hartree energ DENC   =      -964.96967359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10516651
  PAW double counting   =     15475.62637502   -14623.25620609
  entropy T*S    EENTRO =         0.00449720
  eigenvalues    EBANDS =      -259.92540374
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.37701711 eV

  energy without entropy =     -176.38151431  energy(sigma->0) =     -176.37851618


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




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


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

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.1676008E-03  (-0.2048003E-03)
 number of electron     111.9999927 magnetization 
 augmentation part       25.2503397 magnetization 

 Broyden mixing:
  rms(total) = 0.18484E-02    rms(broyden)= 0.18459E-02
  rms(prec ) = 0.36037E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7178
  0.7178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.08256986
  -Hartree energ DENC   =      -964.90612412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10828498
  PAW double counting   =     15475.47748623   -14623.10897644
  entropy T*S    EENTRO =         0.00449792
  eigenvalues    EBANDS =      -259.98434392
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.37718471 eV

  energy without entropy =     -176.38168263  energy(sigma->0) =     -176.37868402


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




----------------------------------------- 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    0.30: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.61

 eigenvalue-minimisations  :   733
 total energy-change (2. order) : 0.8568053E-05  (-0.4127044E-05)
 number of electron     111.9999927 magnetization 
 augmentation part       25.2503397 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.08256986
  -Hartree energ DENC   =      -964.94251777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10658756
  PAW double counting   =     15475.63292717   -14623.26271096
  entropy T*S    EENTRO =         0.00449790
  eigenvalues    EBANDS =      -259.95134553
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.37717614 eV

  energy without entropy =     -176.38167405  energy(sigma->0) =     -176.37867544


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




 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 -36.6350       2 -36.8583       3 -36.4566       4 -36.3077       5 -34.2843
       6 -33.7999       7 -33.7914       8 -33.8488       9 -34.6538      10 -35.1952
      11 -34.3993      12 -34.4807      13 -38.6318      14 -38.6480      15 -38.7375
      16 -38.4074
 
 
 
 E-fermi :   6.2468     XC(G=0): -12.6471     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9836      2.00000
      2     -24.7659      2.00000
      3     -24.6977      2.00000
      4     -24.5689      2.00000
      5     -24.5457      2.00000
      6     -24.3228      2.00000
      7     -24.2968      2.00000
      8     -24.1936      2.00000
      9     -24.1243      2.00000
     10     -24.0987      2.00000
     11     -23.6506      2.00000
     12     -23.5577      2.00000
     13      -1.4223      2.00000
     14       1.2423      2.00000
     15       1.4502      2.00000
     16       1.5242      2.00000
     17       1.7945      2.00000
     18       1.8483      2.00000
     19       1.9507      2.00000
     20       2.1142      2.00000
     21       2.2611      2.00000
     22       2.3862      2.00000
     23       2.4586      2.00000
     24       2.6052      2.00000
     25       2.6223      2.00000
     26       2.7606      2.00000
     27       2.9880      2.00000
     28       3.1136      2.00000
     29       3.2495      2.00000
     30       3.3187      2.00000
     31       3.4149      2.00000
     32       3.6173      2.00000
     33       3.6640      2.00000
     34       3.6957      2.00000
     35       3.7660      2.00000
     36       3.9039      2.00000
     37       3.9885      2.00000
     38       4.0877      2.00000
     39       4.2397      2.00000
     40       4.3204      2.00000
     41       4.3752      2.00000
     42       4.5515      2.00000
     43       4.6814      2.00000
     44       4.8550      2.00000
     45       4.9579      2.00000
     46       5.0394      2.00000
     47       5.1518      2.00000
     48       5.2940      2.00000
     49       5.3751      2.00000
     50       5.4519      2.00000
     51       5.5373      2.00000
     52       5.7330      2.00000
     53       5.7893      2.00000
     54       5.9241      2.00000
     55       5.9684      2.00000
     56       6.1815      2.00000
     57       6.7138     -0.00000
     58       6.9390     -0.00000
     59       7.1325     -0.00000
     60       7.1724     -0.00000
     61       7.4089     -0.00000
     62       7.4908     -0.00000
     63       7.6212     -0.00000
     64       7.7361     -0.00000
     65       7.8413     -0.00000
     66       8.0074     -0.00000
     67       8.1188     -0.00000
     68       8.1850     -0.00000
     69       8.3993      0.00000
     70       8.4382      0.00000
     71       8.5431      0.00000
     72       8.6377      0.00000
     73       8.7844      0.00000
     74       9.0225      0.00000
     75       9.2212      0.00000
     76       9.3013      0.00000
     77       9.3878      0.00000
     78       9.5105      0.00000
     79       9.6454      0.00000
     80       9.6643      0.00000
     81       9.7327      0.00000
     82       9.8851      0.00000
     83      10.0576      0.00000
     84      10.1660      0.00000
     85      10.2781      0.00000
     86      10.3318      0.00000
     87      10.4046      0.00000
     88      10.5454      0.00000
     89      10.7291      0.00000
     90      10.7810      0.00000
     91      10.9343      0.00000
     92      10.9764      0.00000
     93      11.1862      0.00000
     94      11.2615      0.00000
     95      11.3917      0.00000
     96      11.4644      0.00000
     97      11.6654      0.00000
     98      11.7065      0.00000
     99      11.9022      0.00000
    100      12.0684      0.00000
    101      12.3009      0.00000
    102      12.3305      0.00000
    103      12.5804      0.00000
    104      12.6678      0.00000
    105      13.1845      0.00000
    106      14.9152      0.00000
    107      15.2092      0.00000
    108      15.6478      0.00000
    109      16.0398      0.00000
    110      16.1464      0.00000
    111      16.5040      0.00000
    112      16.8068      0.00000
    113      17.1236      0.00000
    114      17.2745      0.00000
    115      17.8688      0.00000
    116      17.9095      0.00000
    117      18.0639      0.00000
    118      18.3595      0.00000
    119      18.9267      0.00000
    120      19.1442      0.00000
    121      19.3993      0.00000
    122      19.6761      0.00000
    123      19.7734      0.00000
    124      19.9058      0.00000
    125      19.9290      0.00000
    126      20.3660      0.00000
    127      20.4782      0.00000
    128      20.5106      0.00000
    129      20.5915      0.00000
    130      20.6177      0.00000
    131      20.6910      0.00000
    132      21.0403      0.00000
    133      21.2675      0.00000
    134      21.4133      0.00000
    135      21.6345      0.00000
    136      21.8603      0.00000
    137      22.1985      0.00000
    138      22.3270      0.00000
    139      22.4440      0.00000
    140      22.5892      0.00000
    141      22.6933      0.00000
    142      22.9451      0.00000
    143      22.9894      0.00000
    144      23.1189      0.00000
    145      23.2943      0.00000
    146      23.3271      0.00000
    147      23.6793      0.00000
    148      24.1293      0.00000
    149      24.1679      0.00000
    150      24.3934      0.00000
    151      24.6629      0.00000
    152      24.9099      0.00000
    153      25.0492      0.00000
    154      25.1067      0.00000
    155      25.3850      0.00000
    156      25.5431      0.00000
    157      25.6265      0.00000
    158      25.8863      0.00000
    159      26.0304      0.00000
    160      26.1171      0.00000
    161      26.6207      0.00000
    162      26.6528      0.00000
    163      26.7371      0.00000
    164      27.1443      0.00000
    165      27.4601      0.00000
    166      27.5104      0.00000
    167      27.8652      0.00000
    168      28.1105      0.00000
    169      28.1957      0.00000
    170      28.4126      0.00000
    171      28.4472      0.00000
    172      28.7579      0.00000
    173      28.8908      0.00000
    174      29.0557      0.00000
    175      29.2758      0.00000
    176      29.4502      0.00000
    177      29.4789      0.00000
    178      29.8244      0.00000
    179      29.9843      0.00000
    180      30.3430      0.00000
    181      30.4270      0.00000
    182      30.7084      0.00000
    183      30.9004      0.00000
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    185      31.3751      0.00000
    186      31.5683      0.00000
    187      31.6276      0.00000
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    190      32.1081      0.00000
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    192      32.6051      0.00000
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    200      33.8237      0.00000
    201      33.9038      0.00000
    202      34.0068      0.00000
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    210      34.9508      0.00000
    211      35.0432      0.00000
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    213      35.3828      0.00000
    214      35.6147      0.00000
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    218      36.1069      0.00000
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    220      36.3328      0.00000
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    236      38.8762      0.00000
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    239      39.1486      0.00000
    240      39.2496      0.00000
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    242      39.4270      0.00000
    243      39.4813      0.00000
    244      39.6334      0.00000
    245      39.8246      0.00000
    246      39.8988      0.00000
    247      40.0841      0.00000
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    250      40.5741      0.00000
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    255      41.2500      0.00000
    256      41.4627      0.00000
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    258      41.6283      0.00000
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    260      41.7208      0.00000
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    262      41.7776      0.00000
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    264      41.8112      0.00000
    265      41.8189      0.00000
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    267      41.8785      0.00000
    268      41.8967      0.00000
    269      41.9269      0.00000
    270      41.9588      0.00000
    271      41.9603      0.00000
    272      42.0040      0.00000
    273      42.0453      0.00000
    274      42.0551      0.00000
    275      42.0713      0.00000
    276      42.1045      0.00000
    277      42.1470      0.00000
    278      42.1725      0.00000
    279      42.2160      0.00000
    280      42.2640      0.00000
    281      42.3111      0.00000
    282      42.3386      0.00000
    283      42.3536      0.00000
    284      42.4038      0.00000
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    294      43.3090      0.00000
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    296      43.5806      0.00000
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    299      44.0694      0.00000
    300      44.1776      0.00000
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    303      44.6542      0.00000
    304      45.0356      0.00000
    305      45.1575      0.00000
    306      45.2080      0.00000
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    312      46.1283      0.00000
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    314      46.4429      0.00000
    315      46.4841      0.00000
    316      46.7036      0.00000
    317      46.7923      0.00000
    318      47.0058      0.00000
    319      47.0439      0.00000
    320      47.0890      0.00000
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    325      47.4380      0.00000
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    327      47.5285      0.00000
    328      47.6450      0.00000
    329      47.7367      0.00000
    330      47.7671      0.00000
    331      47.7974      0.00000
    332      47.8286      0.00000
    333      47.8516      0.00000
    334      47.9691      0.00000
    335      47.9959      0.00000
    336      48.2625      0.00000
    337      48.5621      0.00000
    338      48.6165      0.00000
    339      48.6822      0.00000
    340      48.8488      0.00000
    341      48.9282      0.00000
    342      49.2298      0.00000
    343      49.3744      0.00000
    344      49.4363      0.00000
    345      49.6434      0.00000
    346      49.7155      0.00000
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    348      49.9168      0.00000
    349      50.0205      0.00000
    350      50.3617      0.00000
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    352      50.6784      0.00000
    353      50.8911      0.00000
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    355      51.1570      0.00000
    356      51.3270      0.00000
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    359      51.7161      0.00000
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    362      52.1170      0.00000
    363      52.2485      0.00000
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    386      55.4412      0.00000
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    390      55.8498      0.00000
    391      56.0454      0.00000
    392      56.1292      0.00000
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    398      57.0657      0.00000
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    400      57.3297      0.00000
    401      57.4074      0.00000
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    403      57.7038      0.00000
    404      57.7548      0.00000
    405      58.0974      0.00000
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    412      59.0006      0.00000
    413      59.0236      0.00000
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    415      59.3347      0.00000
    416      59.4407      0.00000
    417      59.5965      0.00000
    418      59.6524      0.00000
    419      59.7520      0.00000
    420      59.9361      0.00000
    421      60.0277      0.00000
    422      60.1839      0.00000
    423      60.3879      0.00000
    424      60.4771      0.00000
    425      60.6035      0.00000
    426      60.7796      0.00000
    427      60.8807      0.00000
    428      61.2297      0.00000
    429      61.2778      0.00000
    430      61.4462      0.00000
    431      61.4817      0.00000
    432      61.5494      0.00000
    433      61.6711      0.00000
    434      61.8544      0.00000
    435      61.9099      0.00000
    436      62.1305      0.00000
    437      62.2084      0.00000
    438      62.3633      0.00000
    439      62.4140      0.00000
    440      62.6528      0.00000
    441      62.8936      0.00000
    442      63.1108      0.00000
    443      63.1495      0.00000
    444      63.2563      0.00000
    445      63.3553      0.00000
    446      63.5048      0.00000
    447      63.7369      0.00000
    448      63.8302      0.00000
    449      63.9520      0.00000
    450      64.0150      0.00000
    451      64.1174      0.00000
    452      64.3042      0.00000
    453      64.3528      0.00000
    454      64.3637      0.00000
    455      64.4850      0.00000
    456      64.5763      0.00000
    457      64.7583      0.00000
    458      64.8278      0.00000
    459      65.1353      0.00000
    460      65.2015      0.00000
    461      65.3141      0.00000
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    466      65.9417      0.00000
    467      65.9854      0.00000
    468      66.2373      0.00000
    469      66.2805      0.00000
    470      66.5578      0.00000
    471      66.6317      0.00000
    472      66.7789      0.00000
    473      67.0975      0.00000
    474      67.2276      0.00000
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    476      67.4712      0.00000
    477      67.7137      0.00000
    478      68.0638      0.00000
    479      68.1435      0.00000
    480      68.4131      0.00000
    481      68.8509      0.00000
    482      68.9615      0.00000
    483      69.1431      0.00000
    484      69.3008      0.00000
    485      69.3866      0.00000
    486      69.7495      0.00000
    487      69.8286      0.00000
    488      70.1492      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
 -7.272   0.029   0.005  -0.020   0.004  -7.497   0.029   0.005
  0.029  -7.243  -0.002  -0.016   0.014   0.029  -7.468  -0.001
  0.005  -0.002  -7.250   0.005   0.014   0.005  -0.001  -7.475
 -0.020  -0.016   0.005  -7.255   0.019  -0.019  -0.016   0.005
  0.004   0.014   0.014   0.019  -7.275   0.004   0.014   0.014
 -7.497   0.029   0.005  -0.019   0.004  -7.712   0.029   0.005
  0.029  -7.468  -0.001  -0.016   0.014   0.029  -7.683  -0.001
  0.005  -0.001  -7.475   0.005   0.014   0.005  -0.001  -7.690
 -0.019  -0.016   0.005  -7.480   0.019  -0.019  -0.016   0.005
  0.004   0.014   0.014   0.019  -7.500   0.004   0.014   0.014
  0.008   0.011  -0.008  -0.014   0.005   0.009   0.011  -0.008
  0.017   0.022  -0.016  -0.029   0.011   0.017   0.022  -0.016
 -0.048  -0.018   0.017  -0.001   0.022  -0.048  -0.018   0.017
 -0.001  -0.010  -0.007  -0.036   0.004  -0.001  -0.010  -0.007
 -0.017  -0.001   0.023  -0.010  -0.029  -0.017  -0.001   0.023
 -0.061  -0.022   0.021  -0.001   0.028  -0.061  -0.023   0.022
 -0.001  -0.015  -0.010  -0.048   0.005  -0.001  -0.015  -0.010
 -0.023  -0.001   0.030  -0.012  -0.038  -0.023  -0.001   0.030
 total augmentation occupancy for first ion, spin component:           1
  1.539  -0.220   0.101   0.149   0.263  -2.498   0.244  -0.120  -0.192  -0.300   0.039  -0.010  -0.048  -0.004  -0.012   0.018
 -0.220   1.917   0.255   0.208   0.030   0.242  -2.874  -0.273  -0.263  -0.036  -0.042  -0.009  -0.018   0.001  -0.021   0.007
  0.101   0.255   1.446   0.074   0.179  -0.101  -0.273  -2.214  -0.144  -0.362  -0.008   0.013   0.045   0.051  -0.003  -0.010
  0.149   0.208   0.074   1.470   0.136  -0.186  -0.249  -0.154  -2.267  -0.156  -0.199   0.012  -0.021   0.052   0.038   0.002
  0.263   0.030   0.179   0.136   1.441  -0.307  -0.044  -0.349  -0.142  -2.308   0.193  -0.009   0.054   0.002   0.023  -0.012
 -2.498   0.242  -0.101  -0.186  -0.307   4.360  -0.052   0.005   0.149   0.332  -0.048   0.028   0.000   0.020   0.005  -0.028
  0.244  -2.874  -0.273  -0.249  -0.044  -0.052   4.778   0.344   0.174   0.023   0.071   0.026   0.008  -0.005   0.025  -0.014
 -0.120  -0.273  -2.214  -0.154  -0.349   0.005   0.344   3.860   0.118   0.654   0.007  -0.022  -0.025  -0.034   0.032   0.016
 -0.192  -0.263  -0.144  -2.267  -0.142   0.149   0.174   0.118   4.016   0.156   0.165  -0.030   0.010  -0.045  -0.075  -0.000
 -0.300  -0.036  -0.362  -0.156  -2.308   0.332   0.023   0.654   0.156   4.059  -0.368   0.012  -0.057  -0.030  -0.020   0.020
  0.039  -0.042  -0.008  -0.199   0.193  -0.048   0.071   0.007   0.165  -0.368   1.962  -0.077  -0.008   0.008   0.034  -0.004
 -0.010  -0.009   0.013   0.012  -0.009   0.028   0.026  -0.022  -0.030   0.012  -0.077   0.005  -0.003   0.000   0.001   0.000
 -0.048  -0.018   0.045  -0.021   0.054   0.000   0.008  -0.025   0.010  -0.057  -0.008  -0.003   0.295  -0.021  -0.009  -0.030
 -0.004   0.001   0.051   0.052   0.002   0.020  -0.005  -0.034  -0.045  -0.030   0.008   0.000  -0.021   0.312   0.004   0.002
 -0.012  -0.021  -0.003   0.038   0.023   0.005   0.025   0.032  -0.075  -0.020   0.034   0.001  -0.009   0.004   0.221   0.001
  0.018   0.007  -0.010   0.002  -0.012  -0.028  -0.014   0.016  -0.000   0.020  -0.004   0.000  -0.030   0.002   0.001   0.003
  0.000   0.003  -0.004   0.000  -0.002  -0.002  -0.003   0.003  -0.008   0.006  -0.002   0.000   0.003  -0.034  -0.000  -0.000
  0.006   0.002  -0.004  -0.002  -0.000  -0.011  -0.004   0.006   0.004  -0.003  -0.008  -0.000   0.002  -0.000  -0.026  -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
 -----------------------------------------------------------------------------------------------
   -.582E+01 0.371E+02 0.625E+02   0.763E+01 -.361E+02 -.621E+02   -.426E+00 0.490E-01 -.490E+00   0.497E-03 0.929E-03 -.246E-02
   0.244E+02 -.313E+02 0.391E+02   -.250E+02 0.289E+02 -.410E+02   0.964E+00 0.120E+01 0.771E+00   0.122E-02 -.199E-02 -.111E-02
   -.356E+02 0.488E+02 0.292E+02   0.348E+02 -.498E+02 -.297E+02   0.749E+00 -.118E+00 -.870E+00   -.188E-02 0.121E-02 0.958E-03
   0.534E+02 -.576E+01 -.569E+02   -.524E+02 0.847E+01 0.589E+02   -.930E+00 -.254E+01 -.629E+00   0.223E-02 0.810E-03 0.405E-03
   0.275E+02 -.639E+02 0.993E+02   -.252E+02 0.634E+02 -.104E+03   -.168E+01 0.149E+01 0.306E+01   0.142E-02 -.256E-02 -.986E-02
   0.984E+02 0.599E+02 -.593E+02   -.101E+03 -.576E+02 0.587E+02   0.185E+01 -.134E+01 -.770E+00   0.296E-02 0.346E-02 0.565E-02
   -.463E+02 -.104E+03 0.867E+02   0.469E+02 0.108E+03 -.890E+02   -.611E+00 -.236E+01 0.464E+00   -.212E-02 -.112E-02 0.926E-03
   -.113E+03 0.598E+02 -.897E+02   0.116E+03 -.609E+02 0.908E+02   -.181E+01 0.607E+00 -.736E+00   -.238E-02 0.573E-02 0.511E-02
   -.246E+02 -.112E+02 0.275E+02   0.240E+02 0.111E+02 -.274E+02   0.568E+00 -.135E+01 0.108E+01   -.781E-03 -.102E-02 -.232E-02
   0.398E+02 0.270E+02 -.286E+02   -.389E+02 -.276E+02 0.303E+02   -.151E+01 -.290E+00 -.405E+00   0.169E-02 0.684E-03 0.156E-02
   0.305E+02 -.322E+02 -.175E+02   -.307E+02 0.325E+02 0.175E+02   -.514E+00 0.105E+01 0.179E-01   0.228E-02 -.705E-03 0.262E-03
   -.466E+02 -.560E+01 -.365E+02   0.465E+02 0.416E+01 0.381E+02   0.693E+00 -.426E+00 -.898E+00   -.107E-02 -.196E-02 0.301E-02
   -.627E+01 0.464E+02 -.544E+02   0.586E+01 -.461E+02 0.553E+02   0.550E+00 -.338E+00 0.145E+01   -.202E-02 0.104E-02 0.466E-03
   0.717E+01 -.511E+02 -.314E+02   -.605E+01 0.509E+02 0.318E+02   0.399E+00 0.162E+01 -.423E+00   -.732E-03 -.259E-02 0.211E-02
   0.363E+02 0.495E+02 0.273E+02   -.364E+02 -.487E+02 -.282E+02   -.126E+01 -.206E+01 0.171E+01   0.729E-03 0.149E-02 -.242E-02
   -.370E+02 -.200E+02 -.449E+00   0.346E+02 0.195E+02 0.377E+00   0.463E+00 0.168E+01 0.296E-01   -.222E-02 0.221E-03 -.196E-02
 -----------------------------------------------------------------------------------------------
   0.250E+01 0.312E+01 -.336E+01   -.142E-13 0.355E-13 -.266E-13   -.251E+01 -.312E+01 0.336E+01   -.176E-03 0.361E-02 0.336E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.12329      2.34058      0.89480         1.383159      1.027455     -0.080033
      1.78042      4.70426      1.72613         0.333582     -1.157414     -1.038374
      5.02827      1.24755      2.44386        -0.064881     -1.175012     -1.374063
      2.33861      0.39741      2.51283         0.084900      0.175008      1.433833
      3.57402      0.06457      0.44946         0.596833      1.012889     -2.089648
      3.40195      3.01578      3.04447        -0.994183      0.913664     -1.359244
      5.14085      4.56090      1.96363        -0.035468      1.166633     -1.926352
      0.19825      3.16685      3.38447         0.968741     -0.498444      0.312783
      0.20865      0.15196      0.29981         0.012164     -1.512719      1.162697
      2.42492      1.56281      4.95424        -0.604997     -0.841890      1.289481
      2.10063      4.74729      4.97173        -0.705367      1.407212     -0.003527
      0.13111      6.44663      3.72734         0.573088     -1.870425      0.654640
      5.43096      1.79545      5.19821         0.140106     -0.093407      2.346227
      4.33001      5.49402      4.41208         1.518982      1.461590     -0.075894
      3.82218      3.53906      6.34876        -1.342176     -1.268532      0.797985
      6.34393      4.19000      5.90526        -1.869565      1.254601     -0.044524
 -----------------------------------------------------------------------------------
    total drift:                               -0.005083      0.001209      0.005984


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.37717614 eV

  energy  without entropy=     -176.38167405  energy(sigma->0) =     -176.37867544
 
 d Force = 0.1383633E-01[ 0.568E-02, 0.220E-01]  d Energy = 0.1389566E-01-0.593E-04
 d Force = 0.8972876E-01[ 0.295E-01, 0.150E+00]  d Ewald  = 0.8969349E-01 0.353E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9961

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.377176  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.632156 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time    3.33: real time    3.35


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.19: real time    1.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.23

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1522169E-01  (-0.1617324E-04)
 number of electron     111.9999944 magnetization 
 augmentation part       25.2499108 magnetization 

 Broyden mixing:
  rms(total) = 0.48083E-02    rms(broyden)= 0.48065E-02
  rms(prec ) = 0.49859E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.49515266
  -Hartree energ DENC   =      -964.55622493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10551424
  PAW double counting   =     15470.93281767   -14618.55671277
  entropy T*S    EENTRO =         0.00449886
  eigenvalues    EBANDS =      -259.94724878
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.39240640 eV

  energy without entropy =     -176.39690525  energy(sigma->0) =     -176.39390602


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




----------------------------------------- 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    0.70

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.1763201E-03  (-0.2136015E-03)
 number of electron     111.9999944 magnetization 
 augmentation part       25.2497771 magnetization 

 Broyden mixing:
  rms(total) = 0.30198E-02    rms(broyden)= 0.30189E-02
  rms(prec ) = 0.32134E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0555
  2.0555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.49515266
  -Hartree energ DENC   =      -964.54761590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10605936
  PAW double counting   =     15469.20199919   -14616.82579451
  entropy T*S    EENTRO =         0.00449885
  eigenvalues    EBANDS =      -259.95558879
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.39258272 eV

  energy without entropy =     -176.39708157  energy(sigma->0) =     -176.39408234


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




----------------------------------------- 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    0.31: real time    0.31
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.62

 eigenvalue-minimisations  :   737
 total energy-change (2. order) :-0.2022040E-05  (-0.3571352E-05)
 number of electron     111.9999944 magnetization 
 augmentation part       25.2497771 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.49515266
  -Hartree energ DENC   =      -964.55503368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10556825
  PAW double counting   =     15467.76134404   -14615.38460537
  entropy T*S    EENTRO =         0.00449884
  eigenvalues    EBANDS =      -259.94919812
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.39258474 eV

  energy without entropy =     -176.39708358  energy(sigma->0) =     -176.39408435


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




 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 -36.6371       2 -36.8557       3 -36.4502       4 -36.3066       5 -34.2794
       6 -33.8002       7 -33.7955       8 -33.8437       9 -34.6621      10 -35.1936
      11 -34.4160      12 -34.4791      13 -38.6351      14 -38.6515      15 -38.7421
      16 -38.4095
 
 
 
 E-fermi :   6.2443     XC(G=0): -12.6474     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9691      2.00000
      2     -24.7633      2.00000
      3     -24.6920      2.00000
      4     -24.5674      2.00000
      5     -24.5429      2.00000
      6     -24.3220      2.00000
      7     -24.2936      2.00000
      8     -24.1912      2.00000
      9     -24.1216      2.00000
     10     -24.1030      2.00000
     11     -23.6522      2.00000
     12     -23.5704      2.00000
     13      -1.4220      2.00000
     14       1.2424      2.00000
     15       1.4467      2.00000
     16       1.5265      2.00000
     17       1.7966      2.00000
     18       1.8484      2.00000
     19       1.9519      2.00000
     20       2.1139      2.00000
     21       2.2585      2.00000
     22       2.3832      2.00000
     23       2.4605      2.00000
     24       2.6014      2.00000
     25       2.6244      2.00000
     26       2.7650      2.00000
     27       2.9780      2.00000
     28       3.1169      2.00000
     29       3.2504      2.00000
     30       3.3164      2.00000
     31       3.4160      2.00000
     32       3.6177      2.00000
     33       3.6548      2.00000
     34       3.6936      2.00000
     35       3.7719      2.00000
     36       3.9028      2.00000
     37       3.9807      2.00000
     38       4.0884      2.00000
     39       4.2399      2.00000
     40       4.3265      2.00000
     41       4.3785      2.00000
     42       4.5549      2.00000
     43       4.6782      2.00000
     44       4.8537      2.00000
     45       4.9552      2.00000
     46       5.0315      2.00000
     47       5.1568      2.00000
     48       5.3011      2.00000
     49       5.3691      2.00000
     50       5.4472      2.00000
     51       5.5353      2.00000
     52       5.7335      2.00000
     53       5.7800      2.00000
     54       5.9356      2.00000
     55       5.9732      2.00001
     56       6.1790      1.99999
     57       6.6926     -0.00000
     58       6.9347     -0.00000
     59       7.1309     -0.00000
     60       7.1850     -0.00000
     61       7.4116     -0.00000
     62       7.4896     -0.00000
     63       7.6199     -0.00000
     64       7.7344     -0.00000
     65       7.8418     -0.00000
     66       8.0008     -0.00000
     67       8.1214     -0.00000
     68       8.1919     -0.00000
     69       8.4030      0.00000
     70       8.4478      0.00000
     71       8.5385      0.00000
     72       8.6459      0.00000
     73       8.7866      0.00000
     74       9.0279      0.00000
     75       9.2231      0.00000
     76       9.2981      0.00000
     77       9.4016      0.00000
     78       9.5073      0.00000
     79       9.6361      0.00000
     80       9.6671      0.00000
     81       9.7402      0.00000
     82       9.8985      0.00000
     83      10.0547      0.00000
     84      10.1617      0.00000
     85      10.2843      0.00000
     86      10.3326      0.00000
     87      10.3993      0.00000
     88      10.5454      0.00000
     89      10.7268      0.00000
     90      10.7794      0.00000
     91      10.9327      0.00000
     92      10.9729      0.00000
     93      11.1898      0.00000
     94      11.2613      0.00000
     95      11.4046      0.00000
     96      11.4753      0.00000
     97      11.6624      0.00000
     98      11.6966      0.00000
     99      11.8802      0.00000
    100      12.0605      0.00000
    101      12.2961      0.00000
    102      12.3260      0.00000
    103      12.5847      0.00000
    104      12.6593      0.00000
    105      13.1852      0.00000
    106      14.9465      0.00000
    107      15.2063      0.00000
    108      15.6426      0.00000
    109      16.0484      0.00000
    110      16.1343      0.00000
    111      16.5078      0.00000
    112      16.7959      0.00000
    113      17.1224      0.00000
    114      17.2849      0.00000
    115      17.8652      0.00000
    116      17.9102      0.00000
    117      18.0646      0.00000
    118      18.3509      0.00000
    119      18.9212      0.00000
    120      19.1380      0.00000
    121      19.3866      0.00000
    122      19.6763      0.00000
    123      19.7760      0.00000
    124      19.9159      0.00000
    125      19.9339      0.00000
    126      20.3564      0.00000
    127      20.4595      0.00000
    128      20.5167      0.00000
    129      20.5666      0.00000
    130      20.6206      0.00000
    131      20.6713      0.00000
    132      21.0476      0.00000
    133      21.2552      0.00000
    134      21.4270      0.00000
    135      21.6368      0.00000
    136      21.8444      0.00000
    137      22.1687      0.00000
    138      22.3157      0.00000
    139      22.4510      0.00000
    140      22.5761      0.00000
    141      22.7074      0.00000
    142      22.9403      0.00000
    143      22.9852      0.00000
    144      23.0970      0.00000
    145      23.2788      0.00000
    146      23.3352      0.00000
    147      23.6940      0.00000
    148      24.1330      0.00000
    149      24.1852      0.00000
    150      24.4019      0.00000
    151      24.6534      0.00000
    152      24.9080      0.00000
    153      25.0390      0.00000
    154      25.1066      0.00000
    155      25.3979      0.00000
    156      25.5572      0.00000
    157      25.6408      0.00000
    158      25.9062      0.00000
    159      26.0211      0.00000
    160      26.1061      0.00000
    161      26.6333      0.00000
    162      26.6403      0.00000
    163      26.7354      0.00000
    164      27.1384      0.00000
    165      27.4796      0.00000
    166      27.5222      0.00000
    167      27.8546      0.00000
    168      28.1135      0.00000
    169      28.1961      0.00000
    170      28.4211      0.00000
    171      28.4525      0.00000
    172      28.7532      0.00000
    173      28.8866      0.00000
    174      29.0618      0.00000
    175      29.2757      0.00000
    176      29.4665      0.00000
    177      29.4719      0.00000
    178      29.8331      0.00000
    179      29.9850      0.00000
    180      30.3576      0.00000
    181      30.4148      0.00000
    182      30.7031      0.00000
    183      30.9060      0.00000
    184      31.2791      0.00000
    185      31.3570      0.00000
    186      31.5382      0.00000
    187      31.6432      0.00000
    188      31.7440      0.00000
    189      31.9261      0.00000
    190      32.1188      0.00000
    191      32.4085      0.00000
    192      32.6190      0.00000
    193      32.7005      0.00000
    194      32.8094      0.00000
    195      33.0064      0.00000
    196      33.1176      0.00000
    197      33.2667      0.00000
    198      33.5691      0.00000
    199      33.6903      0.00000
    200      33.8300      0.00000
    201      33.8994      0.00000
    202      34.0095      0.00000
    203      34.1827      0.00000
    204      34.3108      0.00000
    205      34.3329      0.00000
    206      34.4424      0.00000
    207      34.5550      0.00000
    208      34.7666      0.00000
    209      34.8029      0.00000
    210      34.9621      0.00000
    211      35.0439      0.00000
    212      35.3203      0.00000
    213      35.3741      0.00000
    214      35.5974      0.00000
    215      35.7960      0.00000
    216      35.8064      0.00000
    217      35.9637      0.00000
    218      36.0897      0.00000
    219      36.2680      0.00000
    220      36.3401      0.00000
    221      36.5104      0.00000
    222      36.6570      0.00000
    223      36.7762      0.00000
    224      36.9478      0.00000
    225      37.1355      0.00000
    226      37.4167      0.00000
    227      37.5083      0.00000
    228      37.6426      0.00000
    229      37.7157      0.00000
    230      38.0044      0.00000
    231      38.1696      0.00000
    232      38.2700      0.00000
    233      38.5258      0.00000
    234      38.6037      0.00000
    235      38.6770      0.00000
    236      38.8804      0.00000
    237      38.9435      0.00000
    238      38.9781      0.00000
    239      39.1387      0.00000
    240      39.2475      0.00000
    241      39.3232      0.00000
    242      39.4005      0.00000
    243      39.4564      0.00000
    244      39.6254      0.00000
    245      39.8185      0.00000
    246      39.8892      0.00000
    247      40.0900      0.00000
    248      40.3214      0.00000
    249      40.4096      0.00000
    250      40.5633      0.00000
    251      40.9092      0.00000
    252      41.0023      0.00000
    253      41.0749      0.00000
    254      41.2143      0.00000
    255      41.2453      0.00000
    256      41.4646      0.00000
    257      41.4892      0.00000
    258      41.6369      0.00000
    259      41.6640      0.00000
    260      41.7232      0.00000
    261      41.7487      0.00000
    262      41.7817      0.00000
    263      41.7915      0.00000
    264      41.8104      0.00000
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    266      41.8614      0.00000
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    272      42.0054      0.00000
    273      42.0436      0.00000
    274      42.0526      0.00000
    275      42.0725      0.00000
    276      42.1058      0.00000
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    278      42.1716      0.00000
    279      42.2115      0.00000
    280      42.2638      0.00000
    281      42.3125      0.00000
    282      42.3368      0.00000
    283      42.3571      0.00000
    284      42.3997      0.00000
    285      42.4391      0.00000
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    287      42.5498      0.00000
    288      42.6030      0.00000
    289      42.6229      0.00000
    290      42.6819      0.00000
    291      42.7273      0.00000
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    300      44.1725      0.00000
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    309      45.6163      0.00000
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    311      45.9825      0.00000
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    318      47.0133      0.00000
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    320      47.0915      0.00000
    321      47.2250      0.00000
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    330      47.7644      0.00000
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    333      47.8463      0.00000
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    335      48.0057      0.00000
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    339      48.6868      0.00000
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    426      60.7661      0.00000
    427      60.8851      0.00000
    428      61.2284      0.00000
    429      61.2905      0.00000
    430      61.4524      0.00000
    431      61.4620      0.00000
    432      61.5580      0.00000
    433      61.6770      0.00000
    434      61.8521      0.00000
    435      61.8947      0.00000
    436      62.1250      0.00000
    437      62.1938      0.00000
    438      62.3583      0.00000
    439      62.4159      0.00000
    440      62.6598      0.00000
    441      62.9084      0.00000
    442      63.1017      0.00000
    443      63.1589      0.00000
    444      63.2634      0.00000
    445      63.3536      0.00000
    446      63.5074      0.00000
    447      63.7493      0.00000
    448      63.8184      0.00000
    449      63.9495      0.00000
    450      64.0116      0.00000
    451      64.1311      0.00000
    452      64.3111      0.00000
    453      64.3405      0.00000
    454      64.3746      0.00000
    455      64.4904      0.00000
    456      64.5752      0.00000
    457      64.7562      0.00000
    458      64.8389      0.00000
    459      65.1372      0.00000
    460      65.1990      0.00000
    461      65.3059      0.00000
    462      65.3924      0.00000
    463      65.4768      0.00000
    464      65.6410      0.00000
    465      65.8032      0.00000
    466      65.9298      0.00000
    467      65.9867      0.00000
    468      66.2462      0.00000
    469      66.2860      0.00000
    470      66.5438      0.00000
    471      66.6256      0.00000
    472      66.7898      0.00000
    473      67.0911      0.00000
    474      67.2289      0.00000
    475      67.4004      0.00000
    476      67.4700      0.00000
    477      67.7148      0.00000
    478      68.0699      0.00000
    479      68.1443      0.00000
    480      68.3854      0.00000
    481      68.8578      0.00000
    482      68.9529      0.00000
    483      69.1445      0.00000
    484      69.3180      0.00000
    485      69.3554      0.00000
    486      69.7649      0.00000
    487      69.8269      0.00000
    488      70.0438      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
 -7.273   0.030   0.006  -0.019   0.004  -7.498   0.029   0.005
  0.030  -7.245  -0.001  -0.016   0.014   0.029  -7.470  -0.001
  0.006  -0.001  -7.251   0.005   0.013   0.005  -0.001  -7.476
 -0.019  -0.016   0.005  -7.255   0.019  -0.019  -0.016   0.005
  0.004   0.014   0.013   0.019  -7.276   0.004   0.014   0.013
 -7.498   0.029   0.005  -0.019   0.004  -7.712   0.029   0.005
  0.029  -7.470  -0.001  -0.016   0.014   0.029  -7.684  -0.001
  0.005  -0.001  -7.476   0.005   0.013   0.005  -0.001  -7.691
 -0.019  -0.016   0.005  -7.480   0.019  -0.019  -0.016   0.005
  0.004   0.014   0.013   0.019  -7.501   0.004   0.014   0.013
  0.008   0.011  -0.008  -0.014   0.004   0.009   0.011  -0.008
  0.017   0.021  -0.016  -0.029   0.010   0.017   0.021  -0.016
 -0.048  -0.016   0.016  -0.001   0.021  -0.048  -0.017   0.016
 -0.001  -0.009  -0.005  -0.037   0.004  -0.001  -0.009  -0.005
 -0.016  -0.001   0.023  -0.009  -0.029  -0.017  -0.001   0.023
 -0.061  -0.021   0.021  -0.001   0.028  -0.062  -0.021   0.021
 -0.001  -0.013  -0.008  -0.049   0.005  -0.001  -0.013  -0.008
 -0.022  -0.001   0.030  -0.011  -0.039  -0.022  -0.001   0.030
 total augmentation occupancy for first ion, spin component:           1
  1.537  -0.221   0.100   0.148   0.262  -2.496   0.246  -0.117  -0.194  -0.299   0.043  -0.011  -0.045  -0.006  -0.012   0.018
 -0.221   1.923   0.260   0.201   0.023   0.244  -2.879  -0.276  -0.258  -0.030  -0.043  -0.008  -0.020   0.001  -0.022   0.007
  0.100   0.260   1.449   0.069   0.180  -0.098  -0.277  -2.216  -0.138  -0.363  -0.009   0.014   0.045   0.050  -0.005  -0.010
  0.148   0.201   0.069   1.466   0.130  -0.187  -0.243  -0.147  -2.260  -0.149  -0.192   0.012  -0.025   0.052   0.035   0.003
  0.262   0.023   0.180   0.130   1.440  -0.307  -0.037  -0.350  -0.135  -2.304   0.196  -0.009   0.054   0.003   0.023  -0.012
 -2.496   0.244  -0.098  -0.187  -0.307   4.357  -0.056   0.003   0.155   0.331  -0.050   0.028  -0.001   0.022   0.003  -0.028
  0.246  -2.879  -0.277  -0.243  -0.037  -0.056   4.780   0.349   0.170   0.015   0.077   0.025   0.012  -0.005   0.026  -0.014
 -0.117  -0.276  -2.216  -0.147  -0.350   0.003   0.349   3.861   0.112   0.655   0.007  -0.022  -0.024  -0.031   0.032   0.015
 -0.194  -0.258  -0.138  -2.260  -0.135   0.155   0.170   0.112   4.008   0.147   0.158  -0.030   0.012  -0.047  -0.072  -0.001
 -0.299  -0.030  -0.363  -0.149  -2.304   0.331   0.015   0.655   0.147   4.052  -0.369   0.011  -0.058  -0.031  -0.021   0.020
  0.043  -0.043  -0.009  -0.192   0.196  -0.050   0.077   0.007   0.158  -0.369   1.956  -0.076  -0.009   0.012   0.033  -0.004
 -0.011  -0.008   0.014   0.012  -0.009   0.028   0.025  -0.022  -0.030   0.011  -0.076   0.005  -0.002   0.000   0.002   0.000
 -0.045  -0.020   0.045  -0.025   0.054  -0.001   0.012  -0.024   0.012  -0.058  -0.009  -0.002   0.295  -0.020  -0.008  -0.030
 -0.006   0.001   0.050   0.052   0.003   0.022  -0.005  -0.031  -0.047  -0.031   0.012   0.000  -0.020   0.311   0.004   0.002
 -0.012  -0.022  -0.005   0.035   0.023   0.003   0.026   0.032  -0.072  -0.021   0.033   0.002  -0.008   0.004   0.222   0.001
  0.018   0.007  -0.010   0.003  -0.012  -0.028  -0.014   0.015  -0.001   0.020  -0.004   0.000  -0.030   0.002   0.001   0.003
  0.001   0.002  -0.004   0.000  -0.002  -0.002  -0.002   0.004  -0.009   0.006  -0.002   0.000   0.003  -0.034  -0.000  -0.000
  0.006   0.002  -0.004  -0.002  -0.000  -0.010  -0.004   0.006   0.004  -0.003  -0.008  -0.000   0.002  -0.000  -0.026  -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
 -----------------------------------------------------------------------------------------------
   -.615E+01 0.367E+02 0.639E+02   0.798E+01 -.358E+02 -.635E+02   -.375E+00 0.102E+00 -.535E+00   0.355E-02 0.292E-02 -.118E-01
   0.240E+02 -.300E+02 0.391E+02   -.246E+02 0.276E+02 -.409E+02   0.922E+00 0.118E+01 0.857E+00   0.106E-02 -.963E-02 -.636E-02
   -.362E+02 0.484E+02 0.292E+02   0.355E+02 -.495E+02 -.297E+02   0.764E+00 -.779E-01 -.859E+00   -.276E-02 0.139E-03 -.181E-02
   0.534E+02 -.588E+01 -.579E+02   -.523E+02 0.870E+01 0.600E+02   -.100E+01 -.253E+01 -.691E+00   0.783E-03 0.335E-02 0.989E-03
   0.269E+02 -.618E+02 0.100E+03   -.245E+02 0.612E+02 -.105E+03   -.166E+01 0.146E+01 0.308E+01   -.438E-02 -.118E-01 -.398E-01
   0.993E+02 0.584E+02 -.598E+02   -.102E+03 -.560E+02 0.591E+02   0.185E+01 -.141E+01 -.814E+00   -.101E-01 0.265E-01 0.193E-01
   -.466E+02 -.105E+03 0.854E+02   0.473E+02 0.108E+03 -.877E+02   -.599E+00 -.239E+01 0.400E+00   -.905E-02 -.442E-02 -.199E-02
   -.112E+03 0.578E+02 -.898E+02   0.115E+03 -.588E+02 0.908E+02   -.176E+01 0.639E+00 -.731E+00   0.883E-02 0.206E-01 0.130E-01
   -.239E+02 -.112E+02 0.286E+02   0.233E+02 0.111E+02 -.285E+02   0.515E+00 -.131E+01 0.100E+01   0.222E-02 -.347E-02 -.988E-02
   0.410E+02 0.265E+02 -.284E+02   -.401E+02 -.270E+02 0.301E+02   -.156E+01 -.279E+00 -.366E+00   -.363E-03 0.131E-02 0.759E-02
   0.310E+02 -.317E+02 -.176E+02   -.311E+02 0.320E+02 0.176E+02   -.584E+00 0.107E+01 0.485E-01   0.323E-02 -.883E-03 0.312E-02
   -.464E+02 -.427E+01 -.372E+02   0.463E+02 0.283E+01 0.388E+02   0.669E+00 -.485E+00 -.881E+00   0.943E-03 -.101E-01 0.129E-01
   -.721E+01 0.471E+02 -.549E+02   0.682E+01 -.468E+02 0.558E+02   0.593E+00 -.441E+00 0.144E+01   0.465E-03 0.146E-02 0.768E-02
   0.685E+01 -.505E+02 -.322E+02   -.580E+01 0.503E+02 0.326E+02   0.413E+00 0.161E+01 -.417E+00   -.217E-02 -.884E-02 0.997E-02
   0.370E+02 0.485E+02 0.278E+02   -.372E+02 -.477E+02 -.288E+02   -.129E+01 -.201E+01 0.172E+01   -.193E-02 0.783E-02 -.649E-02
   -.379E+02 -.202E+02 0.309E+00   0.357E+02 0.199E+02 -.442E+00   0.550E+00 0.163E+01 0.689E-01   0.402E-03 0.381E-02 -.212E-02
 -----------------------------------------------------------------------------------------------
   0.257E+01 0.324E+01 -.332E+01   0.355E-13 -.711E-14 -.497E-13   -.256E+01 -.325E+01 0.333E+01   -.931E-02 0.189E-01 -.564E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.11782      2.34061      0.90131         1.454560      1.019883     -0.182033
      1.77950      4.70292      1.72083         0.321770     -1.260043     -0.976403
      5.02331      1.24357      2.43764         0.035136     -1.165155     -1.359314
      2.33684      0.38780      2.51490         0.099464      0.293609      1.404984
      3.56276      0.07371      0.44653         0.703319      0.886812     -2.031878
      3.40981      3.00956      3.05011        -1.104468      1.005590     -1.479941
      5.13409      4.56601      1.96375         0.082924      1.109470     -1.879108
      0.20410      3.16293      3.37710         0.846782     -0.358555      0.378159
      0.20894      0.14892      0.30513        -0.061870     -1.430430      1.059856
      2.42926      1.56295      4.95519        -0.675808     -0.823472      1.299984
      2.10238      4.74439      4.97049        -0.759667      1.410396      0.065648
      0.13275      6.45413      3.72498         0.550991     -1.930531      0.684168
      5.43280      1.80051      5.19503         0.206069     -0.211356      2.380199
      4.33389      5.49657      4.41229         1.458723      1.418862     -0.022853
      3.82599      3.53534      6.35433        -1.488052     -1.208245      0.727528
      6.33551      4.19016      5.90385        -1.667223      1.246570     -0.065700
 -----------------------------------------------------------------------------------
    total drift:                                0.002651      0.003405      0.003296


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.39258474 eV

  energy  without entropy=     -176.39708358  energy(sigma->0) =     -176.39408435
 
 d Force = 0.1536929E-01[ 0.728E-02, 0.235E-01]  d Energy = 0.1540860E-01-0.393E-04
 d Force = 0.4125964E+00[ 0.355E+00, 0.471E+00]  d Ewald  = 0.4125828E+00 0.136E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9956

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.392585  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.647564 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.997
     LOOP+:  cpu time    3.27: real time    3.29


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: 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) :-0.1665807E-01  (-0.3764576E-04)
 number of electron     111.9999975 magnetization 
 augmentation part       25.2494820 magnetization 

 Broyden mixing:
  rms(total) = 0.30695E-02    rms(broyden)= 0.30658E-02
  rms(prec ) = 0.35399E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6514.22383264
  -Hartree energ DENC   =      -963.84575288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10857401
  PAW double counting   =     15454.88980876   -14602.50687062
  entropy T*S    EENTRO =         0.00450041
  eigenvalues    EBANDS =      -259.94965027
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.40924078 eV

  energy without entropy =     -176.41374120  energy(sigma->0) =     -176.41074092


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




----------------------------------------- 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    0.38: 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) :-0.1650992E-03  (-0.2031003E-03)
 number of electron     111.9999975 magnetization 
 augmentation part       25.2495919 magnetization 

 Broyden mixing:
  rms(total) = 0.22831E-02    rms(broyden)= 0.22818E-02
  rms(prec ) = 0.29944E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0827
  1.0827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6514.22383264
  -Hartree energ DENC   =      -963.86547701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10741050
  PAW double counting   =     15455.21881839   -14602.83419255
  entropy T*S    EENTRO =         0.00450036
  eigenvalues    EBANDS =      -259.93294240
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.40940588 eV

  energy without entropy =     -176.41390624  energy(sigma->0) =     -176.41090600


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  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    0.60: real time    0.61

 eigenvalue-minimisations  :   727
 total energy-change (2. order) : 0.3838979E-05  (-0.3953088E-05)
 number of electron     111.9999975 magnetization 
 augmentation part       25.2495919 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6514.22383264
  -Hartree energ DENC   =      -963.85404898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10808667
  PAW double counting   =     15455.27163387   -14602.88768464
  entropy T*S    EENTRO =         0.00450040
  eigenvalues    EBANDS =      -259.94301384
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.40940205 eV

  energy without entropy =     -176.41390244  energy(sigma->0) =     -176.41090218


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




 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 -36.6406       2 -36.8499       3 -36.4398       4 -36.3034       5 -34.2752
       6 -33.8021       7 -33.8007       8 -33.8390       9 -34.6698      10 -35.1922
      11 -34.4338      12 -34.4770      13 -38.6366      14 -38.6571      15 -38.7463
      16 -38.4123
 
 
 
 E-fermi :   6.2427     XC(G=0): -12.6477     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9545      2.00000
      2     -24.7601      2.00000
      3     -24.6866      2.00000
      4     -24.5665      2.00000
      5     -24.5409      2.00000
      6     -24.3222      2.00000
      7     -24.2914      2.00000
      8     -24.1894      2.00000
      9     -24.1193      2.00000
     10     -24.1084      2.00000
     11     -23.6560      2.00000
     12     -23.5848      2.00000
     13      -1.4220      2.00000
     14       1.2429      2.00000
     15       1.4426      2.00000
     16       1.5289      2.00000
     17       1.7993      2.00000
     18       1.8492      2.00000
     19       1.9536      2.00000
     20       2.1131      2.00000
     21       2.2558      2.00000
     22       2.3799      2.00000
     23       2.4625      2.00000
     24       2.5981      2.00000
     25       2.6275      2.00000
     26       2.7707      2.00000
     27       2.9687      2.00000
     28       3.1207      2.00000
     29       3.2524      2.00000
     30       3.3151      2.00000
     31       3.4157      2.00000
     32       3.6171      2.00000
     33       3.6466      2.00000
     34       3.6903      2.00000
     35       3.7777      2.00000
     36       3.9021      2.00000
     37       3.9731      2.00000
     38       4.0895      2.00000
     39       4.2395      2.00000
     40       4.3339      2.00000
     41       4.3814      2.00000
     42       4.5584      2.00000
     43       4.6762      2.00000
     44       4.8523      2.00000
     45       4.9495      2.00000
     46       5.0239      2.00000
     47       5.1629      2.00000
     48       5.3102      2.00000
     49       5.3623      2.00000
     50       5.4432      2.00000
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    488      69.9788      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
 -7.274   0.030   0.006  -0.019   0.004  -7.499   0.030   0.006
  0.030  -7.246  -0.001  -0.017   0.014   0.030  -7.471  -0.001
  0.006  -0.001  -7.252   0.006   0.013   0.006  -0.001  -7.477
 -0.019  -0.017   0.006  -7.256   0.019  -0.018  -0.016   0.006
  0.004   0.014   0.013   0.019  -7.277   0.004   0.013   0.013
 -7.499   0.030   0.006  -0.018   0.004  -7.713   0.030   0.006
  0.030  -7.471  -0.001  -0.016   0.013   0.030  -7.686  -0.001
  0.006  -0.001  -7.477   0.006   0.013   0.006  -0.001  -7.692
 -0.018  -0.016   0.006  -7.481   0.019  -0.018  -0.016   0.006
  0.004   0.013   0.013   0.019  -7.502   0.004   0.013   0.013
  0.009   0.010  -0.008  -0.015   0.004   0.009   0.010  -0.008
  0.017   0.020  -0.016  -0.030   0.009   0.017   0.020  -0.016
 -0.048  -0.015   0.016  -0.001   0.020  -0.048  -0.015   0.016
 -0.001  -0.008  -0.004  -0.038   0.004  -0.001  -0.008  -0.004
 -0.015  -0.001   0.023  -0.007  -0.030  -0.015  -0.001   0.023
 -0.061  -0.019   0.020  -0.001   0.026  -0.062  -0.019   0.021
 -0.001  -0.012  -0.006  -0.050   0.005  -0.002  -0.012  -0.005
 -0.021  -0.001   0.030  -0.009  -0.039  -0.021  -0.002   0.030
 total augmentation occupancy for first ion, spin component:           1
  1.537  -0.221   0.098   0.148   0.261  -2.496   0.247  -0.113  -0.196  -0.298   0.046  -0.011  -0.043  -0.008  -0.012   0.017
 -0.221   1.931   0.265   0.195   0.016   0.246  -2.886  -0.280  -0.252  -0.022  -0.045  -0.008  -0.022   0.001  -0.022   0.007
  0.098   0.265   1.454   0.063   0.180  -0.095  -0.281  -2.220  -0.131  -0.364  -0.010   0.014   0.044   0.048  -0.006  -0.010
  0.148   0.195   0.063   1.464   0.125  -0.190  -0.237  -0.139  -2.256  -0.142  -0.185   0.011  -0.028   0.052   0.032   0.003
  0.261   0.016   0.180   0.125   1.439  -0.306  -0.030  -0.351  -0.129  -2.302   0.199  -0.008   0.055   0.004   0.023  -0.012
 -2.496   0.246  -0.095  -0.190  -0.306   4.357  -0.060  -0.001   0.161   0.329  -0.052   0.029  -0.003   0.024   0.002  -0.027
  0.247  -2.886  -0.281  -0.237  -0.030  -0.060   4.785   0.354   0.166   0.007   0.083   0.024   0.015  -0.005   0.027  -0.014
 -0.113  -0.280  -2.220  -0.139  -0.351  -0.001   0.354   3.865   0.106   0.657   0.006  -0.022  -0.022  -0.027   0.032   0.015
 -0.196  -0.252  -0.131  -2.256  -0.129   0.161   0.166   0.106   4.003   0.138   0.151  -0.030   0.015  -0.048  -0.069  -0.001
 -0.298  -0.022  -0.364  -0.142  -2.302   0.329   0.007   0.657   0.138   4.047  -0.371   0.010  -0.058  -0.031  -0.023   0.019
  0.046  -0.045  -0.010  -0.185   0.199  -0.052   0.083   0.006   0.151  -0.371   1.950  -0.076  -0.010   0.015   0.033  -0.003
 -0.011  -0.008   0.014   0.011  -0.008   0.029   0.024  -0.022  -0.030   0.010  -0.076   0.005  -0.002   0.000   0.002   0.000
 -0.043  -0.022   0.044  -0.028   0.055  -0.003   0.015  -0.022   0.015  -0.058  -0.010  -0.002   0.296  -0.019  -0.008  -0.030
 -0.008   0.001   0.048   0.052   0.004   0.024  -0.005  -0.027  -0.048  -0.031   0.015   0.000  -0.019   0.310   0.004   0.002
 -0.012  -0.022  -0.006   0.032   0.023   0.002   0.027   0.032  -0.069  -0.023   0.033   0.002  -0.008   0.004   0.222   0.001
  0.017   0.007  -0.010   0.003  -0.012  -0.027  -0.014   0.015  -0.001   0.019  -0.003   0.000  -0.030   0.002   0.001   0.003
  0.001   0.002  -0.004   0.000  -0.002  -0.003  -0.002   0.004  -0.009   0.007  -0.002   0.000   0.003  -0.034  -0.000  -0.000
  0.006   0.002  -0.004  -0.002   0.000  -0.009  -0.004   0.006   0.005  -0.003  -0.008  -0.000   0.002  -0.000  -0.026  -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
 -----------------------------------------------------------------------------------------------
   -.637E+01 0.365E+02 0.653E+02   0.822E+01 -.356E+02 -.650E+02   -.331E+00 0.155E+00 -.576E+00   -.146E-03 -.472E-02 0.295E-02
   0.237E+02 -.290E+02 0.390E+02   -.243E+02 0.265E+02 -.409E+02   0.876E+00 0.116E+01 0.948E+00   0.195E-02 0.874E-02 0.287E-02
   -.369E+02 0.479E+02 0.290E+02   0.362E+02 -.490E+02 -.295E+02   0.781E+00 -.317E-01 -.846E+00   -.295E-02 -.374E-02 0.641E-04
   0.532E+02 -.587E+01 -.588E+02   -.520E+02 0.881E+01 0.609E+02   -.109E+01 -.253E+01 -.748E+00   0.390E-02 -.192E-02 0.234E-03
   0.264E+02 -.596E+02 0.101E+03   -.240E+02 0.590E+02 -.106E+03   -.163E+01 0.143E+01 0.308E+01   0.299E-02 0.234E-02 0.148E-01
   0.998E+02 0.570E+02 -.604E+02   -.103E+03 -.544E+02 0.596E+02   0.183E+01 -.147E+01 -.856E+00   0.957E-02 -.117E-01 -.354E-02
   -.470E+02 -.105E+03 0.839E+02   0.478E+02 0.108E+03 -.860E+02   -.595E+00 -.241E+01 0.329E+00   -.490E-02 0.563E-02 0.135E-02
   -.111E+03 0.559E+02 -.898E+02   0.114E+03 -.568E+02 0.909E+02   -.170E+01 0.668E+00 -.723E+00   -.794E-02 -.640E-02 -.334E-02
   -.233E+02 -.113E+02 0.296E+02   0.227E+02 0.112E+02 -.295E+02   0.466E+00 -.127E+01 0.917E+00   -.239E-02 -.595E-03 0.304E-02
   0.421E+02 0.259E+02 -.280E+02   -.412E+02 -.264E+02 0.297E+02   -.160E+01 -.259E+00 -.330E+00   0.217E-02 -.382E-02 -.390E-02
   0.314E+02 -.311E+02 -.177E+02   -.316E+02 0.315E+02 0.177E+02   -.651E+00 0.108E+01 0.783E-01   0.894E-03 0.391E-02 -.152E-02
   -.461E+02 -.304E+01 -.378E+02   0.460E+02 0.159E+01 0.394E+02   0.645E+00 -.538E+00 -.868E+00   -.191E-02 0.246E-02 -.432E-02
   -.816E+01 0.476E+02 -.552E+02   0.781E+01 -.474E+02 0.561E+02   0.636E+00 -.547E+00 0.143E+01   -.264E-02 -.513E-02 -.294E-02
   0.652E+01 -.498E+02 -.328E+02   -.556E+01 0.496E+02 0.332E+02   0.423E+00 0.159E+01 -.416E+00   -.242E-03 0.536E-02 -.386E-02
   0.376E+02 0.475E+02 0.284E+02   -.379E+02 -.467E+02 -.294E+02   -.131E+01 -.196E+01 0.173E+01   0.145E-02 0.319E-03 0.176E-02
   -.389E+02 -.205E+02 0.115E+01   0.368E+02 0.201E+02 -.134E+01   0.631E+00 0.157E+01 0.106E+00   -.145E-02 0.400E-02 0.641E-03
 -----------------------------------------------------------------------------------------------
   0.261E+01 0.336E+01 -.325E+01   -.284E-13 -.391E-13 0.000E+00   -.261E+01 -.335E+01 0.325E+01   -.163E-02 -.523E-02 0.426E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.11296      2.34105      0.90773         1.514963      1.000289     -0.284380
      1.77872      4.70107      1.71515         0.306987     -1.348788     -0.911058
      5.01839      1.23913      2.43090         0.132495     -1.144275     -1.335659
      2.33512      0.37835      2.51752         0.114433      0.405122      1.360769
      3.55184      0.08317      0.44277         0.800109      0.754542     -1.951938
      3.41718      3.00378      3.05510        -1.206483      1.084093     -1.591943
      5.12738      4.57156      1.96307         0.198159      1.043958     -1.815218
      0.21029      3.15888      3.36991         0.715690     -0.212985      0.445294
      0.20921      0.14559      0.31066        -0.128175     -1.336109      0.950273
      2.43344      1.56292      4.95641        -0.741463     -0.792374      1.298189
      2.10396      4.74181      4.96927        -0.805473      1.407421      0.134204
      0.13449      6.46119      3.72278         0.527323     -1.982184      0.711892
      5.43467      1.80550      5.19237         0.274392     -0.337139      2.401496
      4.33806      5.49941      4.41249         1.389691      1.372758      0.025807
      3.82948      3.53138      6.36002        -1.630693     -1.140650      0.657709
      6.32678      4.19058      5.90243        -1.463332      1.230350     -0.090349
 -----------------------------------------------------------------------------------
    total drift:                               -0.001377      0.004030      0.005088


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.40940205 eV

  energy  without entropy=     -176.41390244  energy(sigma->0) =     -176.41090218
 
 d Force = 0.1679919E-01[ 0.869E-02, 0.249E-01]  d Energy = 0.1681730E-01-0.181E-04
 d Force = 0.7286805E+00[ 0.672E+00, 0.786E+00]  d Ewald  = 0.7286800E+00 0.544E-06


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9952

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.409402  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.664381 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
     LOOP+:  cpu time    3.35: real time    3.36


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.15: real time    1.15
       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    1.19: real time    1.19

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1794043E-01  (-0.1719945E-04)
 number of electron     112.0000010 magnetization 
 augmentation part       25.2491402 magnetization 

 Broyden mixing:
  rms(total) = 0.26858E-02    rms(broyden)= 0.26820E-02
  rms(prec ) = 0.31271E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.25503393
  -Hartree energ DENC   =      -962.86815271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11219407
  PAW double counting   =     15441.94576629   -14589.55347212
  entropy T*S    EENTRO =         0.00449683
  eigenvalues    EBANDS =      -259.91988707
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.42734631 eV

  energy without entropy =     -176.43184314  energy(sigma->0) =     -176.42884525


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




----------------------------------------- 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    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.8307168E-04  (-0.1224935E-03)
 number of electron     112.0000010 magnetization 
 augmentation part       25.2490363 magnetization 

 Broyden mixing:
  rms(total) = 0.20732E-02    rms(broyden)= 0.20717E-02
  rms(prec ) = 0.30538E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0950
  1.0950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.25503393
  -Hartree energ DENC   =      -962.89131378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11113501
  PAW double counting   =     15442.81099848   -14590.41684651
  entropy T*S    EENTRO =         0.00449683
  eigenvalues    EBANDS =      -259.89972592
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.42742938 eV

  energy without entropy =     -176.43192621  energy(sigma->0) =     -176.42892833


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




----------------------------------------- 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    0.29: 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  :   700
 total energy-change (2. order) : 0.2015439E-05  (-0.2477161E-05)
 number of electron     112.0000010 magnetization 
 augmentation part       25.2490363 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.25503393
  -Hartree energ DENC   =      -962.87730979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11179790
  PAW double counting   =     15443.05264725   -14590.65913960
  entropy T*S    EENTRO =         0.00449683
  eigenvalues    EBANDS =      -259.91242069
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.42742737 eV

  energy without entropy =     -176.43192419  energy(sigma->0) =     -176.42892631


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




 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 -36.6419       2 -36.8446       3 -36.4336       4 -36.3025       5 -34.2699
       6 -33.8040       7 -33.8055       8 -33.8342       9 -34.6766      10 -35.1896
      11 -34.4514      12 -34.4747      13 -38.6378      14 -38.6627      15 -38.7501
      16 -38.4142
 
 
 
 E-fermi :   6.5864     XC(G=0): -12.6481     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9390      2.00000
      2     -24.7548      2.00000
      3     -24.6797      2.00000
      4     -24.5643      2.00000
      5     -24.5378      2.00000
      6     -24.3223      2.00000
      7     -24.2893      2.00000
      8     -24.1872      2.00000
      9     -24.1166      2.00000
     10     -24.1134      2.00000
     11     -23.6607      2.00000
     12     -23.5993      2.00000
     13      -1.4220      2.00000
     14       1.2439      2.00000
     15       1.4380      2.00000
     16       1.5314      2.00000
     17       1.8021      2.00000
     18       1.8503      2.00000
     19       1.9555      2.00000
     20       2.1116      2.00000
     21       2.2530      2.00000
     22       2.3763      2.00000
     23       2.4649      2.00000
     24       2.5952      2.00000
     25       2.6310      2.00000
     26       2.7770      2.00000
     27       2.9602      2.00000
     28       3.1246      2.00000
     29       3.2548      2.00000
     30       3.3144      2.00000
     31       3.4143      2.00000
     32       3.6139      2.00000
     33       3.6409      2.00000
     34       3.6864      2.00000
     35       3.7834      2.00000
     36       3.9019      2.00000
     37       3.9657      2.00000
     38       4.0910      2.00000
     39       4.2387      2.00000
     40       4.3424      2.00000
     41       4.3837      2.00000
     42       4.5619      2.00000
     43       4.6754      2.00000
     44       4.8502      2.00000
     45       4.9409      2.00000
     46       5.0165      2.00000
     47       5.1700      2.00000
     48       5.3205      2.00000
     49       5.3544      2.00000
     50       5.4394      2.00000
     51       5.5376      2.00000
     52       5.7343      2.00000
     53       5.7637      2.00000
     54       5.9590      2.00000
     55       5.9832      2.00000
     56       6.1766      2.00000
     57       6.6517      0.00000
     58       6.9285     -0.00000
     59       7.1237     -0.00000
     60       7.2120     -0.00000
     61       7.4158     -0.00000
     62       7.4874     -0.00000
     63       7.6167     -0.00000
     64       7.7309     -0.00000
     65       7.8462     -0.00000
     66       7.9796     -0.00000
     67       8.1295     -0.00000
     68       8.2047     -0.00000
     69       8.4103     -0.00000
     70       8.4440     -0.00000
     71       8.5441     -0.00000
     72       8.6663     -0.00000
     73       8.7955      0.00000
     74       9.0372      0.00000
     75       9.2253      0.00000
     76       9.2817      0.00000
     77       9.4318      0.00000
     78       9.5012      0.00000
     79       9.6213      0.00000
     80       9.6730      0.00000
     81       9.7535      0.00000
     82       9.9156      0.00000
     83      10.0594      0.00000
     84      10.1499      0.00000
     85      10.2931      0.00000
     86      10.3390      0.00000
     87      10.3882      0.00000
     88      10.5489      0.00000
     89      10.7145      0.00000
     90      10.7781      0.00000
     91      10.9271      0.00000
     92      10.9638      0.00000
     93      11.1948      0.00000
     94      11.2580      0.00000
     95      11.4306      0.00000
     96      11.4963      0.00000
     97      11.6398      0.00000
     98      11.6974      0.00000
     99      11.8377      0.00000
    100      12.0418      0.00000
    101      12.2849      0.00000
    102      12.3192      0.00000
    103      12.5947      0.00000
    104      12.6440      0.00000
    105      13.1860      0.00000
    106      15.0051      0.00000
    107      15.2024      0.00000
    108      15.6338      0.00000
    109      16.0662      0.00000
    110      16.1151      0.00000
    111      16.5155      0.00000
    112      16.7745      0.00000
    113      17.1227      0.00000
    114      17.3101      0.00000
    115      17.8584      0.00000
    116      17.9097      0.00000
    117      18.0675      0.00000
    118      18.3322      0.00000
    119      18.9097      0.00000
    120      19.1284      0.00000
    121      19.3624      0.00000
    122      19.6751      0.00000
    123      19.7827      0.00000
    124      19.9191      0.00000
    125      19.9516      0.00000
    126      20.3384      0.00000
    127      20.4064      0.00000
    128      20.5279      0.00000
    129      20.5346      0.00000
    130      20.6246      0.00000
    131      20.6347      0.00000
    132      21.0630      0.00000
    133      21.2309      0.00000
    134      21.4548      0.00000
    135      21.6438      0.00000
    136      21.8127      0.00000
    137      22.1103      0.00000
    138      22.2893      0.00000
    139      22.4685      0.00000
    140      22.5510      0.00000
    141      22.7288      0.00000
    142      22.9349      0.00000
    143      22.9771      0.00000
    144      23.0665      0.00000
    145      23.2457      0.00000
    146      23.3582      0.00000
    147      23.7257      0.00000
    148      24.1357      0.00000
    149      24.2208      0.00000
    150      24.4194      0.00000
    151      24.6348      0.00000
    152      24.9009      0.00000
    153      25.0154      0.00000
    154      25.1083      0.00000
    155      25.4183      0.00000
    156      25.5904      0.00000
    157      25.6665      0.00000
    158      25.9415      0.00000
    159      26.0084      0.00000
    160      26.0839      0.00000
    161      26.6129      0.00000
    162      26.6522      0.00000
    163      26.7401      0.00000
    164      27.1226      0.00000
    165      27.5075      0.00000
    166      27.5522      0.00000
    167      27.8373      0.00000
    168      28.1174      0.00000
    169      28.1885      0.00000
    170      28.4322      0.00000
    171      28.4612      0.00000
    172      28.7560      0.00000
    173      28.8795      0.00000
    174      29.0602      0.00000
    175      29.2825      0.00000
    176      29.4558      0.00000
    177      29.5113      0.00000
    178      29.8456      0.00000
    179      29.9834      0.00000
    180      30.3807      0.00000
    181      30.3850      0.00000
    182      30.6908      0.00000
    183      30.9183      0.00000
    184      31.3020      0.00000
    185      31.3381      0.00000
    186      31.4822      0.00000
    187      31.6655      0.00000
    188      31.7643      0.00000
    189      31.8812      0.00000
    190      32.1429      0.00000
    191      32.3770      0.00000
    192      32.6429      0.00000
    193      32.7251      0.00000
    194      32.8153      0.00000
    195      33.0167      0.00000
    196      33.1266      0.00000
    197      33.2583      0.00000
    198      33.5776      0.00000
    199      33.7006      0.00000
    200      33.8421      0.00000
    201      33.8806      0.00000
    202      34.0147      0.00000
    203      34.1803      0.00000
    204      34.2813      0.00000
    205      34.3360      0.00000
    206      34.4358      0.00000
    207      34.5664      0.00000
    208      34.7753      0.00000
    209      34.8138      0.00000
    210      34.9847      0.00000
    211      35.0540      0.00000
    212      35.3067      0.00000
    213      35.3890      0.00000
    214      35.5558      0.00000
    215      35.7629      0.00000
    216      35.8509      0.00000
    217      35.9563      0.00000
    218      36.0509      0.00000
    219      36.2886      0.00000
    220      36.3629      0.00000
    221      36.5492      0.00000
    222      36.6364      0.00000
    223      36.7819      0.00000
    224      36.9275      0.00000
    225      37.1173      0.00000
    226      37.3854      0.00000
    227      37.4912      0.00000
    228      37.6312      0.00000
    229      37.7509      0.00000
    230      38.0079      0.00000
    231      38.1390      0.00000
    232      38.2796      0.00000
    233      38.5052      0.00000
    234      38.5925      0.00000
    235      38.6756      0.00000
    236      38.8736      0.00000
    237      38.9378      0.00000
    238      38.9885      0.00000
    239      39.1339      0.00000
    240      39.2386      0.00000
    241      39.3077      0.00000
    242      39.3527      0.00000
    243      39.4256      0.00000
    244      39.6111      0.00000
    245      39.8018      0.00000
    246      39.8760      0.00000
    247      40.1098      0.00000
    248      40.3180      0.00000
    249      40.4495      0.00000
    250      40.5468      0.00000
    251      40.8906      0.00000
    252      41.0251      0.00000
    253      41.0709      0.00000
    254      41.1897      0.00000
    255      41.2379      0.00000
    256      41.4717      0.00000
    257      41.4904      0.00000
    258      41.6530      0.00000
    259      41.6671      0.00000
    260      41.7210      0.00000
    261      41.7466      0.00000
    262      41.7800      0.00000
    263      41.7883      0.00000
    264      41.8069      0.00000
    265      41.8247      0.00000
    266      41.8492      0.00000
    267      41.8673      0.00000
    268      41.8941      0.00000
    269      41.9201      0.00000
    270      41.9606      0.00000
    271      41.9689      0.00000
    272      42.0076      0.00000
    273      42.0405      0.00000
    274      42.0477      0.00000
    275      42.0720      0.00000
    276      42.1042      0.00000
    277      42.1519      0.00000
    278      42.1680      0.00000
    279      42.2040      0.00000
    280      42.2615      0.00000
    281      42.3119      0.00000
    282      42.3319      0.00000
    283      42.3622      0.00000
    284      42.3932      0.00000
    285      42.4267      0.00000
    286      42.4703      0.00000
    287      42.5396      0.00000
    288      42.5840      0.00000
    289      42.5995      0.00000
    290      42.6675      0.00000
    291      42.7303      0.00000
    292      42.9816      0.00000
    293      43.2198      0.00000
    294      43.2410      0.00000
    295      43.4659      0.00000
    296      43.5954      0.00000
    297      43.7267      0.00000
    298      43.7288      0.00000
    299      44.0751      0.00000
    300      44.1614      0.00000
    301      44.3107      0.00000
    302      44.6027      0.00000
    303      44.7267      0.00000
    304      45.0265      0.00000
    305      45.1896      0.00000
    306      45.2830      0.00000
    307      45.4466      0.00000
    308      45.5128      0.00000
    309      45.6505      0.00000
    310      45.8814      0.00000
    311      45.9922      0.00000
    312      46.1287      0.00000
    313      46.2468      0.00000
    314      46.4206      0.00000
    315      46.4724      0.00000
    316      46.7230      0.00000
    317      46.7845      0.00000
    318      47.0163      0.00000
    319      47.0605      0.00000
    320      47.1109      0.00000
    321      47.2443      0.00000
    322      47.2581      0.00000
    323      47.3469      0.00000
    324      47.3876      0.00000
    325      47.4602      0.00000
    326      47.4869      0.00000
    327      47.5213      0.00000
    328      47.6256      0.00000
    329      47.7092      0.00000
    330      47.7663      0.00000
    331      47.8110      0.00000
    332      47.8282      0.00000
    333      47.8363      0.00000
    334      47.9752      0.00000
    335      48.0282      0.00000
    336      48.2645      0.00000
    337      48.4936      0.00000
    338      48.6193      0.00000
    339      48.6959      0.00000
    340      48.8141      0.00000
    341      48.8738      0.00000
    342      49.2606      0.00000
    343      49.3119      0.00000
    344      49.4858      0.00000
    345      49.5812      0.00000
    346      49.6862      0.00000
    347      49.8426      0.00000
    348      49.9121      0.00000
    349      50.0428      0.00000
    350      50.3763      0.00000
    351      50.5795      0.00000
    352      50.7135      0.00000
    353      50.8965      0.00000
    354      51.0906      0.00000
    355      51.1859      0.00000
    356      51.3512      0.00000
    357      51.5015      0.00000
    358      51.6413      0.00000
    359      51.7383      0.00000
    360      51.9421      0.00000
    361      52.0464      0.00000
    362      52.1052      0.00000
    363      52.2257      0.00000
    364      52.3669      0.00000
    365      52.6417      0.00000
    366      52.7330      0.00000
    367      52.8856      0.00000
    368      52.9487      0.00000
    369      53.1119      0.00000
    370      53.2977      0.00000
    371      53.3163      0.00000
    372      53.5039      0.00000
    373      53.6852      0.00000
    374      53.9729      0.00000
    375      54.0725      0.00000
    376      54.1740      0.00000
    377      54.2301      0.00000
    378      54.4571      0.00000
    379      54.5497      0.00000
    380      54.5889      0.00000
    381      54.7862      0.00000
    382      54.8001      0.00000
    383      54.9526      0.00000
    384      55.2112      0.00000
    385      55.2537      0.00000
    386      55.4661      0.00000
    387      55.5102      0.00000
    388      55.6400      0.00000
    389      55.7290      0.00000
    390      55.8987      0.00000
    391      56.1000      0.00000
    392      56.1287      0.00000
    393      56.2009      0.00000
    394      56.5336      0.00000
    395      56.6396      0.00000
    396      56.7981      0.00000
    397      56.8606      0.00000
    398      57.0584      0.00000
    399      57.2600      0.00000
    400      57.3280      0.00000
    401      57.4199      0.00000
    402      57.4938      0.00000
    403      57.7033      0.00000
    404      57.7318      0.00000
    405      58.0079      0.00000
    406      58.0824      0.00000
    407      58.2052      0.00000
    408      58.3166      0.00000
    409      58.5418      0.00000
    410      58.7091      0.00000
    411      58.7474      0.00000
    412      58.9144      0.00000
    413      58.9621      0.00000
    414      59.2366      0.00000
    415      59.3220      0.00000
    416      59.4943      0.00000
    417      59.6029      0.00000
    418      59.6416      0.00000
    419      59.7355      0.00000
    420      59.9369      0.00000
    421      60.0393      0.00000
    422      60.2556      0.00000
    423      60.3542      0.00000
    424      60.5149      0.00000
    425      60.5848      0.00000
    426      60.7515      0.00000
    427      60.8925      0.00000
    428      61.2230      0.00000
    429      61.3087      0.00000
    430      61.4107      0.00000
    431      61.4525      0.00000
    432      61.6134      0.00000
    433      61.6832      0.00000
    434      61.8396      0.00000
    435      61.8830      0.00000
    436      62.0941      0.00000
    437      62.1886      0.00000
    438      62.3543      0.00000
    439      62.4164      0.00000
    440      62.6752      0.00000
    441      62.9349      0.00000
    442      63.0759      0.00000
    443      63.1714      0.00000
    444      63.2739      0.00000
    445      63.3510      0.00000
    446      63.5285      0.00000
    447      63.7470      0.00000
    448      63.8073      0.00000
    449      63.9412      0.00000
    450      64.0073      0.00000
    451      64.1667      0.00000
    452      64.3203      0.00000
    453      64.3306      0.00000
    454      64.3944      0.00000
    455      64.5057      0.00000
    456      64.5729      0.00000
    457      64.7620      0.00000
    458      64.8605      0.00000
    459      65.1363      0.00000
    460      65.1931      0.00000
    461      65.2868      0.00000
    462      65.3939      0.00000
    463      65.4553      0.00000
    464      65.6098      0.00000
    465      65.8007      0.00000
    466      65.8985      0.00000
    467      65.9883      0.00000
    468      66.2632      0.00000
    469      66.3042      0.00000
    470      66.5160      0.00000
    471      66.6125      0.00000
    472      66.8225      0.00000
    473      67.0797      0.00000
    474      67.2343      0.00000
    475      67.4052      0.00000
    476      67.4652      0.00000
    477      67.7146      0.00000
    478      68.0777      0.00000
    479      68.1311      0.00000
    480      68.3430      0.00000
    481      68.8654      0.00000
    482      68.9368      0.00000
    483      69.1517      0.00000
    484      69.3196      0.00000
    485      69.3552      0.00000
    486      69.7568      0.00000
    487      69.8662      0.00000
    488      69.9699      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
 -7.274   0.030   0.006  -0.018   0.004  -7.499   0.030   0.006
  0.030  -7.247  -0.000  -0.017   0.013   0.030  -7.472  -0.000
  0.006  -0.000  -7.253   0.006   0.012   0.006  -0.000  -7.478
 -0.018  -0.017   0.006  -7.256   0.020  -0.018  -0.017   0.006
  0.004   0.013   0.012   0.020  -7.278   0.004   0.013   0.012
 -7.499   0.030   0.006  -0.018   0.004  -7.714   0.030   0.006
  0.030  -7.472  -0.000  -0.017   0.013   0.030  -7.687  -0.000
  0.006  -0.000  -7.478   0.006   0.012   0.006  -0.000  -7.693
 -0.018  -0.017   0.006  -7.481   0.019  -0.018  -0.017   0.006
  0.004   0.013   0.012   0.019  -7.503   0.004   0.013   0.012
  0.009   0.010  -0.008  -0.015   0.003   0.009   0.010  -0.008
  0.018   0.019  -0.015  -0.030   0.008   0.018   0.020  -0.015
 -0.048  -0.014   0.015  -0.001   0.019  -0.048  -0.014   0.015
 -0.001  -0.007  -0.002  -0.039   0.004  -0.001  -0.006  -0.002
 -0.014  -0.001   0.023  -0.006  -0.030  -0.014  -0.001   0.023
 -0.061  -0.017   0.019  -0.002   0.025  -0.062  -0.018   0.020
 -0.002  -0.010  -0.003  -0.050   0.005  -0.002  -0.010  -0.003
 -0.019  -0.002   0.029  -0.007  -0.040  -0.019  -0.002   0.029
 total augmentation occupancy for first ion, spin component:           1
  1.537  -0.221   0.096   0.148   0.261  -2.496   0.249  -0.108  -0.199  -0.297   0.048  -0.011  -0.040  -0.010  -0.012   0.017
 -0.221   1.939   0.271   0.188   0.008   0.248  -2.892  -0.284  -0.247  -0.014  -0.047  -0.007  -0.024   0.001  -0.022   0.007
  0.096   0.271   1.459   0.057   0.180  -0.091  -0.286  -2.224  -0.124  -0.365  -0.011   0.014   0.043   0.046  -0.007  -0.009
  0.148   0.188   0.057   1.462   0.120  -0.192  -0.232  -0.131  -2.251  -0.136  -0.178   0.011  -0.031   0.052   0.029   0.003
  0.261   0.008   0.180   0.120   1.438  -0.305  -0.022  -0.352  -0.122  -2.300   0.202  -0.008   0.055   0.005   0.022  -0.011
 -2.496   0.248  -0.091  -0.192  -0.305   4.357  -0.064  -0.005   0.168   0.327  -0.052   0.029  -0.005   0.025   0.002  -0.027
  0.249  -2.892  -0.286  -0.232  -0.022  -0.064   4.789   0.359   0.162  -0.002   0.090   0.023   0.018  -0.004   0.029  -0.013
 -0.108  -0.284  -2.224  -0.131  -0.352  -0.005   0.359   3.871   0.099   0.658   0.006  -0.022  -0.020  -0.023   0.032   0.014
 -0.199  -0.247  -0.124  -2.251  -0.122   0.168   0.162   0.099   3.999   0.129   0.145  -0.030   0.018  -0.049  -0.066  -0.002
 -0.297  -0.014  -0.365  -0.136  -2.300   0.327  -0.002   0.658   0.129   4.042  -0.371   0.010  -0.059  -0.032  -0.023   0.018
  0.048  -0.047  -0.011  -0.178   0.202  -0.052   0.090   0.006   0.145  -0.371   1.945  -0.076  -0.010   0.019   0.032  -0.003
 -0.011  -0.007   0.014   0.011  -0.008   0.029   0.023  -0.022  -0.030   0.010  -0.076   0.005  -0.002   0.000   0.002   0.000
 -0.040  -0.024   0.043  -0.031   0.055  -0.005   0.018  -0.020   0.018  -0.059  -0.010  -0.002   0.296  -0.018  -0.007  -0.030
 -0.010   0.001   0.046   0.052   0.005   0.025  -0.004  -0.023  -0.049  -0.032   0.019   0.000  -0.018   0.309   0.004   0.002
 -0.012  -0.022  -0.007   0.029   0.022   0.002   0.029   0.032  -0.066  -0.023   0.032   0.002  -0.007   0.004   0.223   0.001
  0.017   0.007  -0.009   0.003  -0.011  -0.027  -0.013   0.014  -0.002   0.018  -0.003   0.000  -0.030   0.002   0.001   0.003
  0.001   0.002  -0.004   0.000  -0.002  -0.003  -0.001   0.004  -0.009   0.007  -0.002   0.000   0.003  -0.034  -0.000  -0.000
  0.005   0.003  -0.003  -0.002   0.000  -0.009  -0.004   0.006   0.005  -0.003  -0.008  -0.000   0.002  -0.000  -0.026  -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
 -----------------------------------------------------------------------------------------------
   -.647E+01 0.363E+02 0.667E+02   0.833E+01 -.356E+02 -.665E+02   -.293E+00 0.209E+00 -.613E+00   -.654E-03 0.433E-02 0.136E-03
   0.234E+02 -.282E+02 0.390E+02   -.239E+02 0.257E+02 -.409E+02   0.826E+00 0.113E+01 0.104E+01   -.453E-02 -.507E-02 -.649E-03
   -.375E+02 0.471E+02 0.287E+02   0.369E+02 -.482E+02 -.291E+02   0.801E+00 0.212E-01 -.826E+00   0.520E-02 0.251E-02 0.189E-03
   0.530E+02 -.577E+01 -.595E+02   -.517E+02 0.879E+01 0.616E+02   -.117E+01 -.251E+01 -.797E+00   -.672E-02 -.293E-03 -.252E-03
   0.261E+02 -.575E+02 0.101E+03   -.236E+02 0.567E+02 -.106E+03   -.158E+01 0.140E+01 0.305E+01   -.441E-02 -.447E-02 -.208E-02
   0.998E+02 0.556E+02 -.611E+02   -.103E+03 -.529E+02 0.603E+02   0.180E+01 -.151E+01 -.894E+00   -.770E-02 0.757E-02 -.145E-02
   -.474E+02 -.104E+03 0.821E+02   0.483E+02 0.108E+03 -.840E+02   -.599E+00 -.242E+01 0.255E+00   0.101E-01 -.795E-02 -.913E-03
   -.110E+03 0.540E+02 -.898E+02   0.112E+03 -.548E+02 0.910E+02   -.163E+01 0.692E+00 -.716E+00   0.848E-02 0.350E-02 -.295E-02
   -.228E+02 -.114E+02 0.306E+02   0.222E+02 0.114E+02 -.306E+02   0.422E+00 -.122E+01 0.828E+00   0.302E-02 0.450E-04 -.805E-04
   0.432E+02 0.251E+02 -.275E+02   -.423E+02 -.256E+02 0.291E+02   -.163E+01 -.232E+00 -.296E+00   -.418E-02 0.280E-02 0.551E-03
   0.318E+02 -.306E+02 -.177E+02   -.319E+02 0.309E+02 0.178E+02   -.713E+00 0.108E+01 0.106E+00   -.400E-02 -.245E-02 0.410E-03
   -.459E+02 -.187E+01 -.384E+02   0.457E+02 0.441E+00 0.400E+02   0.621E+00 -.586E+00 -.859E+00   0.272E-02 -.161E-02 0.560E-03
   -.914E+01 0.481E+02 -.552E+02   0.880E+01 -.479E+02 0.562E+02   0.680E+00 -.654E+00 0.140E+01   0.479E-02 0.380E-02 0.200E-02
   0.619E+01 -.490E+02 -.332E+02   -.531E+01 0.487E+02 0.337E+02   0.435E+00 0.157E+01 -.421E+00   0.164E-02 -.394E-02 0.145E-03
   0.382E+02 0.465E+02 0.290E+02   -.386E+02 -.456E+02 -.302E+02   -.132E+01 -.189E+01 0.173E+01   -.947E-03 0.312E-03 -.813E-05
   -.399E+02 -.206E+02 0.206E+01   0.379E+02 0.203E+02 -.232E+01   0.708E+00 0.150E+01 0.142E+00   0.423E-02 -.233E-02 0.139E-02
 -----------------------------------------------------------------------------------------------
   0.263E+01 0.343E+01 -.312E+01   0.497E-13 0.355E-14 0.199E-12   -.264E+01 -.342E+01 0.313E+01   0.702E-02 -.324E-02 -.300E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.10874      2.34190      0.91400         1.565399      0.969377     -0.385554
      1.77806      4.69869      1.70914         0.292054     -1.417783     -0.840919
      5.01355      1.23426      2.42365         0.226387     -1.110536     -1.301066
      2.33345      0.36911      2.52068         0.129399      0.502921      1.301822
      3.54131      0.09291      0.43821         0.895655      0.616777     -1.839852
      3.42401      2.99850      3.05939        -1.293680      1.144346     -1.697830
      5.12080      4.57751      1.96163         0.306182      0.972535     -1.739057
      0.21674      3.15476      3.36295         0.575951     -0.067800      0.512470
      0.20945      0.14199      0.31636        -0.189236     -1.231688      0.838306
      2.43744      1.56272      4.95791        -0.802553     -0.749184      1.281332
      2.10535      4.73953      4.96808        -0.841994      1.399992      0.200614
      0.13633      0.00513      3.72074         0.501026     -2.020229      0.730841
      5.43659      1.81040      5.19022         0.343083     -0.469064      2.407123
      4.34250      5.50253      4.41270         1.317248      1.327650      0.070625
      3.83262      3.52719      6.36582        -1.770686     -1.067556      0.586971
      6.31778      4.19125      5.90100        -1.258970      1.206881     -0.117925
 -----------------------------------------------------------------------------------
    total drift:                               -0.004735      0.006638      0.007901


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.42742737 eV

  energy  without entropy=     -176.43192419  energy(sigma->0) =     -176.42892631
 
 d Force = 0.1799174E-01[ 0.986E-02, 0.261E-01]  d Energy = 0.1802532E-01-0.336E-04
 d Force = 0.1031180E+01[ 0.974E+00, 0.109E+01]  d Ewald  = 0.1031201E+01-0.217E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9949

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.427427  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.682407 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time    3.22: real time    3.24


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.21: real time    1.21
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.26

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1875940E-01  (-0.1894068E-04)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2486305 magnetization 

 Broyden mixing:
  rms(total) = 0.21630E-02    rms(broyden)= 0.21592E-02
  rms(prec ) = 0.23658E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6516.56788671
  -Hartree energ DENC   =      -961.63837914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11734427
  PAW double counting   =     15431.21988367   -14578.81508129
  entropy T*S    EENTRO =         0.00449682
  eigenvalues    EBANDS =      -259.86300833
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.44618878 eV

  energy without entropy =     -176.45068560  energy(sigma->0) =     -176.44768772


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




----------------------------------------- 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    0.70: real time    0.73

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.7648042E-04  (-0.1184374E-03)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2486535 magnetization 

 Broyden mixing:
  rms(total) = 0.14472E-02    rms(broyden)= 0.14454E-02
  rms(prec ) = 0.18648E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2628
  1.2628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6516.56788671
  -Hartree energ DENC   =      -961.63068958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11770746
  PAW double counting   =     15431.19277088   -14578.78743627
  entropy T*S    EENTRO =         0.00449682
  eigenvalues    EBANDS =      -259.87094342
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.44626526 eV

  energy without entropy =     -176.45076208  energy(sigma->0) =     -176.44776420


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




----------------------------------------- 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    0.28: 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  :   700
 total energy-change (2. order) :-0.2216393E-06  (-0.2646670E-05)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2486535 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6516.56788671
  -Hartree energ DENC   =      -961.63797639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11746390
  PAW double counting   =     15431.27384687   -14578.86813204
  entropy T*S    EENTRO =         0.00449682
  eigenvalues    EBANDS =      -259.86428061
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.44626548 eV

  energy without entropy =     -176.45076231  energy(sigma->0) =     -176.44776442


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




 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 -36.6454       2 -36.8389       3 -36.4259       4 -36.3012       5 -34.2627
       6 -33.8064       7 -33.8102       8 -33.8306       9 -34.6825      10 -35.1863
      11 -34.4693      12 -34.4720      13 -38.6378      14 -38.6688      15 -38.7535
      16 -38.4166
 
 
 
 E-fermi :   6.5676     XC(G=0): -12.6484     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9237      2.00000
      2     -24.7481      2.00000
      3     -24.6709      2.00000
      4     -24.5604      2.00000
      5     -24.5336      2.00000
      6     -24.3231      2.00000
      7     -24.2880      2.00000
      8     -24.1853      2.00000
      9     -24.1191      2.00000
     10     -24.1137      2.00000
     11     -23.6671      2.00000
     12     -23.6140      2.00000
     13      -1.4222      2.00000
     14       1.2451      2.00000
     15       1.4331      2.00000
     16       1.5338      2.00000
     17       1.8051      2.00000
     18       1.8520      2.00000
     19       1.9577      2.00000
     20       2.1096      2.00000
     21       2.2504      2.00000
     22       2.3726      2.00000
     23       2.4674      2.00000
     24       2.5929      2.00000
     25       2.6349      2.00000
     26       2.7840      2.00000
     27       2.9528      2.00000
     28       3.1288      2.00000
     29       3.2582      2.00000
     30       3.3146      2.00000
     31       3.4118      2.00000
     32       3.6073      2.00000
     33       3.6386      2.00000
     34       3.6817      2.00000
     35       3.7883      2.00000
     36       3.9019      2.00000
     37       3.9582      2.00000
     38       4.0929      2.00000
     39       4.2376      2.00000
     40       4.3516      2.00000
     41       4.3855      2.00000
     42       4.5651      2.00000
     43       4.6764      2.00000
     44       4.8473      2.00000
     45       4.9305      2.00000
     46       5.0096      2.00000
     47       5.1777      2.00000
     48       5.3319      2.00000
     49       5.3458      2.00000
     50       5.4363      2.00000
     51       5.5418      2.00000
     52       5.7328      2.00000
     53       5.7582      2.00000
     54       5.9704      2.00000
     55       5.9880      2.00000
     56       6.1768      2.00000
     57       6.6329      0.00000
     58       6.9258     -0.00000
     59       7.1210     -0.00000
     60       7.2236     -0.00000
     61       7.4167     -0.00000
     62       7.4873     -0.00000
     63       7.6148     -0.00000
     64       7.7293     -0.00000
     65       7.8499     -0.00000
     66       7.9661     -0.00000
     67       8.1333     -0.00000
     68       8.2096     -0.00000
     69       8.4134     -0.00000
     70       8.4309     -0.00000
     71       8.5549     -0.00000
     72       8.6784     -0.00000
     73       8.8028      0.00000
     74       9.0402      0.00000
     75       9.2237      0.00000
     76       9.2716      0.00000
     77       9.4447      0.00000
     78       9.4999      0.00000
     79       9.6175      0.00000
     80       9.6752      0.00000
     81       9.7595      0.00000
     82       9.9190      0.00000
     83      10.0670      0.00000
     84      10.1432      0.00000
     85      10.2942      0.00000
     86      10.3460      0.00000
     87      10.3831      0.00000
     88      10.5522      0.00000
     89      10.7054      0.00000
     90      10.7782      0.00000
     91      10.9211      0.00000
     92      10.9595      0.00000
     93      11.1960      0.00000
     94      11.2546      0.00000
     95      11.4432      0.00000
     96      11.5064      0.00000
     97      11.6249      0.00000
     98      11.7036      0.00000
     99      11.8187      0.00000
    100      12.0312      0.00000
    101      12.2782      0.00000
    102      12.3171      0.00000
    103      12.6000      0.00000
    104      12.6376      0.00000
    105      13.1862      0.00000
    106      15.0313      0.00000
    107      15.2017      0.00000
    108      15.6301      0.00000
    109      16.0741      0.00000
    110      16.1090      0.00000
    111      16.5195      0.00000
    112      16.7641      0.00000
    113      17.1242      0.00000
    114      17.3240      0.00000
    115      17.8552      0.00000
    116      17.9093      0.00000
    117      18.0699      0.00000
    118      18.3228      0.00000
    119      18.9039      0.00000
    120      19.1250      0.00000
    121      19.3515      0.00000
    122      19.6734      0.00000
    123      19.7877      0.00000
    124      19.9145      0.00000
    125      19.9612      0.00000
    126      20.3307      0.00000
    127      20.3766      0.00000
    128      20.5183      0.00000
    129      20.5391      0.00000
    130      20.6093      0.00000
    131      20.6351      0.00000
    132      21.0712      0.00000
    133      21.2192      0.00000
    134      21.4678      0.00000
    135      21.6484      0.00000
    136      21.7981      0.00000
    137      22.0833      0.00000
    138      22.2752      0.00000
    139      22.4782      0.00000
    140      22.5389      0.00000
    141      22.7360      0.00000
    142      22.9337      0.00000
    143      22.9696      0.00000
    144      23.0603      0.00000
    145      23.2314      0.00000
    146      23.3711      0.00000
    147      23.7415      0.00000
    148      24.1366      0.00000
    149      24.2376      0.00000
    150      24.4277      0.00000
    151      24.6263      0.00000
    152      24.8917      0.00000
    153      25.0060      0.00000
    154      25.1086      0.00000
    155      25.4266      0.00000
    156      25.6087      0.00000
    157      25.6771      0.00000
    158      25.9563      0.00000
    159      26.0052      0.00000
    160      26.0731      0.00000
    161      26.5978      0.00000
    162      26.6563      0.00000
    163      26.7492      0.00000
    164      27.1136      0.00000
    165      27.5165      0.00000
    166      27.5683      0.00000
    167      27.8307      0.00000
    168      28.1175      0.00000
    169      28.1829      0.00000
    170      28.4343      0.00000
    171      28.4643      0.00000
    172      28.7636      0.00000
    173      28.8755      0.00000
    174      29.0550      0.00000
    175      29.2866      0.00000
    176      29.4602      0.00000
    177      29.5289      0.00000
    178      29.8494      0.00000
    179      29.9813      0.00000
    180      30.3650      0.00000
    181      30.3920      0.00000
    182      30.6835      0.00000
    183      30.9241      0.00000
    184      31.2998      0.00000
    185      31.3414      0.00000
    186      31.4621      0.00000
    187      31.6693      0.00000
    188      31.7757      0.00000
    189      31.8583      0.00000
    190      32.1567      0.00000
    191      32.3610      0.00000
    192      32.6536      0.00000
    193      32.7345      0.00000
    194      32.8172      0.00000
    195      33.0199      0.00000
    196      33.1316      0.00000
    197      33.2519      0.00000
    198      33.5824      0.00000
    199      33.7071      0.00000
    200      33.8461      0.00000
    201      33.8665      0.00000
    202      34.0164      0.00000
    203      34.1795      0.00000
    204      34.2602      0.00000
    205      34.3463      0.00000
    206      34.4281      0.00000
    207      34.5716      0.00000
    208      34.7786      0.00000
    209      34.8149      0.00000
    210      34.9945      0.00000
    211      35.0610      0.00000
    212      35.2987      0.00000
    213      35.3974      0.00000
    214      35.5367      0.00000
    215      35.7444      0.00000
    216      35.8683      0.00000
    217      35.9530      0.00000
    218      36.0362      0.00000
    219      36.2989      0.00000
    220      36.3773      0.00000
    221      36.5688      0.00000
    222      36.6290      0.00000
    223      36.7870      0.00000
    224      36.9241      0.00000
    225      37.1071      0.00000
    226      37.3708      0.00000
    227      37.4818      0.00000
    228      37.6257      0.00000
    229      37.7705      0.00000
    230      38.0083      0.00000
    231      38.1228      0.00000
    232      38.2828      0.00000
    233      38.4899      0.00000
    234      38.5925      0.00000
    235      38.6754      0.00000
    236      38.8650      0.00000
    237      38.9271      0.00000
    238      38.9969      0.00000
    239      39.1391      0.00000
    240      39.2313      0.00000
    241      39.2977      0.00000
    242      39.3429      0.00000
    243      39.4140      0.00000
    244      39.6055      0.00000
    245      39.7928      0.00000
    246      39.8709      0.00000
    247      40.1216      0.00000
    248      40.3186      0.00000
    249      40.4589      0.00000
    250      40.5478      0.00000
    251      40.8811      0.00000
    252      41.0248      0.00000
    253      41.0732      0.00000
    254      41.1798      0.00000
    255      41.2340      0.00000
    256      41.4750      0.00000
    257      41.4962      0.00000
    258      41.6593      0.00000
    259      41.6673      0.00000
    260      41.7183      0.00000
    261      41.7457      0.00000
    262      41.7758      0.00000
    263      41.7905      0.00000
    264      41.8056      0.00000
    265      41.8287      0.00000
    266      41.8428      0.00000
    267      41.8680      0.00000
    268      41.8931      0.00000
    269      41.9181      0.00000
    270      41.9599      0.00000
    271      41.9740      0.00000
    272      42.0087      0.00000
    273      42.0377      0.00000
    274      42.0469      0.00000
    275      42.0711      0.00000
    276      42.1017      0.00000
    277      42.1541      0.00000
    278      42.1662      0.00000
    279      42.2014      0.00000
    280      42.2598      0.00000
    281      42.3101      0.00000
    282      42.3290      0.00000
    283      42.3646      0.00000
    284      42.3902      0.00000
    285      42.4205      0.00000
    286      42.4746      0.00000
    287      42.5358      0.00000
    288      42.5722      0.00000
    289      42.5888      0.00000
    290      42.6630      0.00000
    291      42.7309      0.00000
    292      42.9969      0.00000
    293      43.1982      0.00000
    294      43.2411      0.00000
    295      43.4568      0.00000
    296      43.6014      0.00000
    297      43.7040      0.00000
    298      43.7292      0.00000
    299      44.0783      0.00000
    300      44.1561      0.00000
    301      44.3178      0.00000
    302      44.6159      0.00000
    303      44.7508      0.00000
    304      45.0151      0.00000
    305      45.2010      0.00000
    306      45.3028      0.00000
    307      45.4732      0.00000
    308      45.5239      0.00000
    309      45.6714      0.00000
    310      45.8805      0.00000
    311      46.0012      0.00000
    312      46.1311      0.00000
    313      46.2411      0.00000
    314      46.4152      0.00000
    315      46.4747      0.00000
    316      46.7254      0.00000
    317      46.7874      0.00000
    318      47.0071      0.00000
    319      47.0632      0.00000
    320      47.1222      0.00000
    321      47.2442      0.00000
    322      47.2633      0.00000
    323      47.3613      0.00000
    324      47.3900      0.00000
    325      47.4656      0.00000
    326      47.4829      0.00000
    327      47.5296      0.00000
    328      47.6203      0.00000
    329      47.6916      0.00000
    330      47.7699      0.00000
    331      47.8158      0.00000
    332      47.8288      0.00000
    333      47.8346      0.00000
    334      47.9737      0.00000
    335      48.0380      0.00000
    336      48.2669      0.00000
    337      48.4713      0.00000
    338      48.6159      0.00000
    339      48.6970      0.00000
    340      48.7928      0.00000
    341      48.8700      0.00000
    342      49.2672      0.00000
    343      49.2832      0.00000
    344      49.4930      0.00000
    345      49.5673      0.00000
    346      49.6743      0.00000
    347      49.8346      0.00000
    348      49.9178      0.00000
    349      50.0559      0.00000
    350      50.3799      0.00000
    351      50.5574      0.00000
    352      50.7230      0.00000
    353      50.8959      0.00000
    354      51.1098      0.00000
    355      51.1957      0.00000
    356      51.3599      0.00000
    357      51.4925      0.00000
    358      51.6293      0.00000
    359      51.7536      0.00000
    360      51.9499      0.00000
    361      52.0484      0.00000
    362      52.0906      0.00000
    363      52.2259      0.00000
    364      52.3907      0.00000
    365      52.6206      0.00000
    366      52.7018      0.00000
    367      52.8769      0.00000
    368      52.9516      0.00000
    369      53.0911      0.00000
    370      53.2944      0.00000
    371      53.3004      0.00000
    372      53.4725      0.00000
    373      53.6713      0.00000
    374      53.9449      0.00000
    375      54.0821      0.00000
    376      54.1551      0.00000
    377      54.2107      0.00000
    378      54.4427      0.00000
    379      54.5648      0.00000
    380      54.5938      0.00000
    381      54.7944      0.00000
    382      54.8024      0.00000
    383      54.9662      0.00000
    384      55.2376      0.00000
    385      55.2696      0.00000
    386      55.4600      0.00000
    387      55.5125      0.00000
    388      55.6558      0.00000
    389      55.7524      0.00000
    390      55.9122      0.00000
    391      56.1080      0.00000
    392      56.1392      0.00000
    393      56.1983      0.00000
    394      56.5354      0.00000
    395      56.6348      0.00000
    396      56.8147      0.00000
    397      56.8729      0.00000
    398      57.0585      0.00000
    399      57.2543      0.00000
    400      57.3156      0.00000
    401      57.4194      0.00000
    402      57.5095      0.00000
    403      57.7051      0.00000
    404      57.7268      0.00000
    405      57.9796      0.00000
    406      58.0509      0.00000
    407      58.2105      0.00000
    408      58.3118      0.00000
    409      58.5436      0.00000
    410      58.6929      0.00000
    411      58.7453      0.00000
    412      58.8868      0.00000
    413      58.9461      0.00000
    414      59.2380      0.00000
    415      59.3152      0.00000
    416      59.5047      0.00000
    417      59.5930      0.00000
    418      59.6515      0.00000
    419      59.7306      0.00000
    420      59.9418      0.00000
    421      60.0428      0.00000
    422      60.2777      0.00000
    423      60.3429      0.00000
    424      60.5205      0.00000
    425      60.5839      0.00000
    426      60.7488      0.00000
    427      60.8947      0.00000
    428      61.2183      0.00000
    429      61.3146      0.00000
    430      61.3887      0.00000
    431      61.4453      0.00000
    432      61.6489      0.00000
    433      61.6818      0.00000
    434      61.8280      0.00000
    435      61.8910      0.00000
    436      62.0732      0.00000
    437      62.1942      0.00000
    438      62.3548      0.00000
    439      62.4143      0.00000
    440      62.6841      0.00000
    441      62.9458      0.00000
    442      63.0607      0.00000
    443      63.1752      0.00000
    444      63.2773      0.00000
    445      63.3499      0.00000
    446      63.5448      0.00000
    447      63.7297      0.00000
    448      63.8114      0.00000
    449      63.9361      0.00000
    450      64.0055      0.00000
    451      64.1877      0.00000
    452      64.3147      0.00000
    453      64.3407      0.00000
    454      64.4028      0.00000
    455      64.5129      0.00000
    456      64.5721      0.00000
    457      64.7700      0.00000
    458      64.8680      0.00000
    459      65.1351      0.00000
    460      65.1884      0.00000
    461      65.2768      0.00000
    462      65.3968      0.00000
    463      65.4424      0.00000
    464      65.5971      0.00000
    465      65.7956      0.00000
    466      65.8812      0.00000
    467      65.9871      0.00000
    468      66.2713      0.00000
    469      66.3169      0.00000
    470      66.5029      0.00000
    471      66.6062      0.00000
    472      66.8427      0.00000
    473      67.0752      0.00000
    474      67.2376      0.00000
    475      67.4065      0.00000
    476      67.4623      0.00000
    477      67.7134      0.00000
    478      68.0762      0.00000
    479      68.1182      0.00000
    480      68.3323      0.00000
    481      68.8602      0.00000
    482      68.9273      0.00000
    483      69.1537      0.00000
    484      69.2850      0.00000
    485      69.3502      0.00000
    486      69.7794      0.00000
    487      69.8742      0.00000
    488      69.9845      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
 -7.275   0.031   0.007  -0.018   0.004  -7.500   0.030   0.007
  0.031  -7.249   0.000  -0.017   0.013   0.030  -7.474   0.000
  0.007   0.000  -7.254   0.007   0.011   0.007   0.000  -7.479
 -0.018  -0.017   0.007  -7.256   0.020  -0.017  -0.017   0.007
  0.004   0.013   0.011   0.020  -7.279   0.004   0.013   0.011
 -7.500   0.030   0.007  -0.017   0.004  -7.714   0.030   0.006
  0.030  -7.474   0.000  -0.017   0.013   0.030  -7.689   0.000
  0.007   0.000  -7.479   0.007   0.011   0.006   0.000  -7.694
 -0.017  -0.017   0.007  -7.481   0.019  -0.017  -0.017   0.006
  0.004   0.013   0.011   0.019  -7.504   0.004   0.012   0.011
  0.009   0.010  -0.008  -0.015   0.003   0.009   0.010  -0.008
  0.018   0.019  -0.015  -0.031   0.006   0.018   0.019  -0.015
 -0.048  -0.013   0.014  -0.001   0.017  -0.048  -0.013   0.015
 -0.001  -0.005  -0.001  -0.039   0.004  -0.001  -0.005  -0.000
 -0.013  -0.001   0.022  -0.005  -0.030  -0.013  -0.001   0.022
 -0.061  -0.016   0.018  -0.002   0.023  -0.061  -0.016   0.019
 -0.002  -0.008  -0.001  -0.051   0.005  -0.002  -0.008  -0.001
 -0.017  -0.002   0.029  -0.006  -0.040  -0.017  -0.002   0.029
 total augmentation occupancy for first ion, spin component:           1
  1.539  -0.222   0.093   0.149   0.260  -2.499   0.250  -0.103  -0.202  -0.296   0.050  -0.011  -0.037  -0.012  -0.013   0.016
 -0.222   1.950   0.277   0.181  -0.000   0.251  -2.904  -0.289  -0.241  -0.006  -0.049  -0.007  -0.026   0.000  -0.023   0.006
  0.093   0.277   1.468   0.051   0.180  -0.086  -0.291  -2.232  -0.116  -0.366  -0.012   0.014   0.042   0.044  -0.009  -0.009
  0.149   0.181   0.051   1.463   0.115  -0.196  -0.227  -0.123  -2.251  -0.130  -0.170   0.011  -0.034   0.051   0.026   0.004
  0.260  -0.000   0.180   0.115   1.440  -0.305  -0.013  -0.353  -0.116  -2.301   0.204  -0.008   0.055   0.007   0.021  -0.011
 -2.499   0.251  -0.086  -0.196  -0.305   4.361  -0.068  -0.010   0.175   0.325  -0.053   0.029  -0.006   0.027   0.002  -0.026
  0.250  -2.904  -0.291  -0.227  -0.013  -0.068   4.798   0.366   0.159  -0.012   0.098   0.023   0.021  -0.003   0.030  -0.013
 -0.103  -0.289  -2.232  -0.123  -0.353  -0.010   0.366   3.881   0.093   0.658   0.005  -0.022  -0.019  -0.019   0.031   0.014
 -0.202  -0.241  -0.116  -2.251  -0.116   0.175   0.159   0.093   4.000   0.120   0.138  -0.030   0.021  -0.049  -0.063  -0.002
 -0.296  -0.006  -0.366  -0.130  -2.301   0.325  -0.012   0.658   0.120   4.041  -0.372   0.009  -0.059  -0.033  -0.023   0.018
  0.050  -0.049  -0.012  -0.170   0.204  -0.053   0.098   0.005   0.138  -0.372   1.939  -0.076  -0.010   0.023   0.031  -0.003
 -0.011  -0.007   0.014   0.011  -0.008   0.029   0.023  -0.022  -0.030   0.009  -0.076   0.005  -0.002   0.000   0.002   0.000
 -0.037  -0.026   0.042  -0.034   0.055  -0.006   0.021  -0.019   0.021  -0.059  -0.010  -0.002   0.297  -0.017  -0.007  -0.030
 -0.012   0.000   0.044   0.051   0.007   0.027  -0.003  -0.019  -0.049  -0.033   0.023   0.000  -0.017   0.307   0.005   0.002
 -0.013  -0.023  -0.009   0.026   0.021   0.002   0.030   0.031  -0.063  -0.023   0.031   0.002  -0.007   0.005   0.224   0.001
  0.016   0.006  -0.009   0.004  -0.011  -0.026  -0.013   0.014  -0.002   0.018  -0.003   0.000  -0.030   0.002   0.001   0.003
  0.001   0.002  -0.004   0.000  -0.003  -0.003   0.000   0.004  -0.010   0.007  -0.002   0.000   0.002  -0.034  -0.000  -0.000
  0.005   0.003  -0.003  -0.002   0.001  -0.008  -0.004   0.005   0.005  -0.004  -0.008  -0.000   0.002  -0.000  -0.026  -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
 -----------------------------------------------------------------------------------------------
   -.646E+01 0.363E+02 0.681E+02   0.833E+01 -.356E+02 -.680E+02   -.263E+00 0.264E+00 -.648E+00   -.156E-03 -.162E-02 0.235E-02
   0.230E+02 -.277E+02 0.390E+02   -.235E+02 0.251E+02 -.409E+02   0.774E+00 0.110E+01 0.114E+01   0.492E-02 0.551E-02 0.203E-02
   -.381E+02 0.461E+02 0.282E+02   0.376E+02 -.473E+02 -.287E+02   0.823E+00 0.791E-01 -.803E+00   -.464E-02 -.226E-02 0.108E-02
   0.527E+02 -.556E+01 -.601E+02   -.512E+02 0.865E+01 0.622E+02   -.127E+01 -.249E+01 -.840E+00   0.749E-02 -.293E-02 0.599E-03
   0.260E+02 -.553E+02 0.101E+03   -.235E+02 0.544E+02 -.106E+03   -.153E+01 0.136E+01 0.300E+01   0.940E-02 -.165E-02 0.177E-02
   0.995E+02 0.542E+02 -.619E+02   -.103E+03 -.515E+02 0.610E+02   0.177E+01 -.154E+01 -.932E+00   0.133E-01 -.296E-02 0.120E-02
   -.478E+02 -.104E+03 0.800E+02   0.488E+02 0.107E+03 -.818E+02   -.602E+00 -.244E+01 0.178E+00   -.895E-02 0.526E-02 0.292E-02
   -.108E+03 0.522E+02 -.898E+02   0.110E+03 -.528E+02 0.911E+02   -.154E+01 0.712E+00 -.712E+00   -.125E-01 0.439E-03 0.142E-02
   -.224E+02 -.116E+02 0.315E+02   0.218E+02 0.117E+02 -.315E+02   0.383E+00 -.117E+01 0.734E+00   -.492E-02 -.257E-02 0.510E-03
   0.442E+02 0.243E+02 -.268E+02   -.434E+02 -.248E+02 0.283E+02   -.166E+01 -.197E+00 -.265E+00   0.566E-02 -.230E-02 -.201E-02
   0.321E+02 -.300E+02 -.177E+02   -.322E+02 0.303E+02 0.179E+02   -.771E+00 0.107E+01 0.132E+00   0.478E-02 0.216E-02 -.137E-02
   -.455E+02 -.811E+00 -.389E+02   0.454E+02 -.609E+00 0.405E+02   0.597E+00 -.630E+00 -.854E+00   -.483E-02 0.613E-03 -.130E-02
   -.101E+02 0.484E+02 -.551E+02   0.979E+01 -.483E+02 0.561E+02   0.724E+00 -.758E+00 0.137E+01   -.680E-02 -.292E-02 -.301E-02
   0.587E+01 -.481E+02 -.336E+02   -.508E+01 0.478E+02 0.341E+02   0.444E+00 0.154E+01 -.429E+00   -.316E-03 0.206E-02 -.189E-02
   0.387E+02 0.455E+02 0.299E+02   -.393E+02 -.447E+02 -.311E+02   -.131E+01 -.181E+01 0.173E+01   0.320E-02 0.121E-02 0.307E-03
   -.408E+02 -.207E+02 0.304E+01   0.390E+02 0.204E+02 -.336E+01   0.778E+00 0.143E+01 0.176E+00   -.707E-02 0.356E-02 -.189E-02
 -----------------------------------------------------------------------------------------------
   0.265E+01 0.346E+01 -.296E+01   -.213E-13 0.107E-13 -.121E-12   -.264E+01 -.346E+01 0.297E+01   -.140E-02 0.162E-02 0.270E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.10517      2.34313      0.92008         1.603706      0.927610     -0.487063
      1.77752      4.69575      1.70282         0.276627     -1.469139     -0.765534
      5.00882      1.22897      2.41592         0.316558     -1.064298     -1.257608
      2.33185      0.36011      2.52434         0.143508      0.588895      1.228886
      3.53121      0.10285      0.43289         0.986163      0.467792     -1.703833
      3.43026      2.99371      3.06296        -1.369235      1.190243     -1.797730
      5.11437      4.58385      1.95948         0.411950      0.893288     -1.650614
      0.22341      3.15063      3.35625         0.437992      0.074916      0.576902
      0.20965      0.13814      0.32221        -0.240749     -1.117231      0.723446
      2.44125      1.56235      4.95967        -0.860042     -0.692008      1.249716
      2.10657      4.73757      4.96694        -0.870826      1.386438      0.265444
      0.13828      0.01127      3.71886         0.474613     -2.049169      0.746291
      5.43858      1.81517      5.18858         0.412054     -0.603027      2.399683
      4.34719      5.50591      4.41292         1.237588      1.279647      0.112616
      3.83536      3.52281      6.37172        -1.903269     -0.991890      0.518066
      6.30857      4.19217      5.89956        -1.054519      1.175997     -0.147933
 -----------------------------------------------------------------------------------
    total drift:                                0.002119     -0.001938      0.010732


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.44626548 eV

  energy  without entropy=     -176.45076231  energy(sigma->0) =     -176.44776442
 
 d Force = 0.1881353E-01[ 0.106E-01, 0.270E-01]  d Energy = 0.1883811E-01-0.246E-04
 d Force = 0.1312812E+01[ 0.125E+01, 0.137E+01]  d Ewald  = 0.1312853E+01-0.406E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9947

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.446265  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.701245 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time    3.28: real time    3.32


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: 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  :  1520
 total energy-change (2. order) :-0.1913174E-01  (-0.3088207E-04)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2481455 magnetization 

 Broyden mixing:
  rms(total) = 0.17860E-02    rms(broyden)= 0.17807E-02
  rms(prec ) = 0.20570E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6518.13550799
  -Hartree energ DENC   =      -960.15574466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12497933
  PAW double counting   =     15418.96264297   -14566.54274547
  entropy T*S    EENTRO =         0.00449682
  eigenvalues    EBANDS =      -259.80468981
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.46539700 eV

  energy without entropy =     -176.46989383  energy(sigma->0) =     -176.46689594


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




----------------------------------------- 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    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1318416E-03  (-0.1750265E-03)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2481938 magnetization 

 Broyden mixing:
  rms(total) = 0.13967E-02    rms(broyden)= 0.13943E-02
  rms(prec ) = 0.18138E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8332
  0.8332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6518.13550799
  -Hartree energ DENC   =      -960.14028426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12579531
  PAW double counting   =     15418.48356991   -14566.06371236
  entropy T*S    EENTRO =         0.00449682
  eigenvalues    EBANDS =      -259.81942613
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.46552884 eV

  energy without entropy =     -176.47002567  energy(sigma->0) =     -176.46702778


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




----------------------------------------- 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    0.30: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.61

 eigenvalue-minimisations  :   730
 total energy-change (2. order) : 0.6894770E-06  (-0.3680811E-05)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2481938 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6518.13550799
  -Hartree energ DENC   =      -960.14930091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12536740
  PAW double counting   =     15418.42000484   -14565.99969525
  entropy T*S    EENTRO =         0.00449682
  eigenvalues    EBANDS =      -259.81128874
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.46552815 eV

  energy without entropy =     -176.47002498  energy(sigma->0) =     -176.46702709


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




 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 -36.6463       2 -36.8325       3 -36.4203       4 -36.3002       5 -34.2558
       6 -33.8094       7 -33.8156       8 -33.8275       9 -34.6873      10 -35.1823
      11 -34.4871      12 -34.4689      13 -38.6373      14 -38.6759      15 -38.7570
      16 -38.4180
 
 
 
 E-fermi :   6.5501     XC(G=0): -12.6488     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9091      2.00000
      2     -24.7404      2.00000
      3     -24.6620      2.00000
      4     -24.5566      2.00000
      5     -24.5296      2.00000
      6     -24.3247      2.00000
      7     -24.2873      2.00000
      8     -24.1838      2.00000
      9     -24.1247      2.00000
     10     -24.1111      2.00000
     11     -23.6757      2.00000
     12     -23.6284      2.00000
     13      -1.4225      2.00000
     14       1.2467      2.00000
     15       1.4280      2.00000
     16       1.5362      2.00000
     17       1.8084      2.00000
     18       1.8540      2.00000
     19       1.9601      2.00000
     20       2.1068      2.00000
     21       2.2478      2.00000
     22       2.3686      2.00000
     23       2.4702      2.00000
     24       2.5913      2.00000
     25       2.6389      2.00000
     26       2.7916      2.00000
     27       2.9469      2.00000
     28       3.1330      2.00000
     29       3.2622      2.00000
     30       3.3156      2.00000
     31       3.4082      2.00000
     32       3.5985      2.00000
     33       3.6387      2.00000
     34       3.6762      2.00000
     35       3.7928      2.00000
     36       3.9024      2.00000
     37       3.9507      2.00000
     38       4.0952      2.00000
     39       4.2365      2.00000
     40       4.3614      2.00000
     41       4.3867      2.00000
     42       4.5679      2.00000
     43       4.6791      2.00000
     44       4.8428      2.00000
     45       4.9194      2.00000
     46       5.0030      2.00000
     47       5.1858      2.00000
     48       5.3349      2.00000
     49       5.3450      2.00000
     50       5.4340      2.00000
     51       5.5479      2.00000
     52       5.7290      2.00000
     53       5.7559      2.00000
     54       5.9804      2.00000
     55       5.9934      2.00000
     56       6.1780      2.00000
     57       6.6154     -0.00000
     58       6.9235     -0.00000
     59       7.1198     -0.00000
     60       7.2332     -0.00000
     61       7.4159     -0.00000
     62       7.4885     -0.00000
     63       7.6126     -0.00000
     64       7.7283     -0.00000
     65       7.8540     -0.00000
     66       7.9515     -0.00000
     67       8.1362     -0.00000
     68       8.2132     -0.00000
     69       8.4138     -0.00000
     70       8.4160     -0.00000
     71       8.5679     -0.00000
     72       8.6920      0.00000
     73       8.8119      0.00000
     74       9.0416      0.00000
     75       9.2188      0.00000
     76       9.2627      0.00000
     77       9.4528      0.00000
     78       9.5022      0.00000
     79       9.6166      0.00000
     80       9.6771      0.00000
     81       9.7650      0.00000
     82       9.9194      0.00000
     83      10.0769      0.00000
     84      10.1365      0.00000
     85      10.2928      0.00000
     86      10.3546      0.00000
     87      10.3796      0.00000
     88      10.5566      0.00000
     89      10.6948      0.00000
     90      10.7790      0.00000
     91      10.9120      0.00000
     92      10.9565      0.00000
     93      11.1962      0.00000
     94      11.2500      0.00000
     95      11.4548      0.00000
     96      11.5159      0.00000
     97      11.6099      0.00000
     98      11.7106      0.00000
     99      11.8023      0.00000
    100      12.0202      0.00000
    101      12.2709      0.00000
    102      12.3155      0.00000
    103      12.6046      0.00000
    104      12.6325      0.00000
    105      13.1868      0.00000
    106      15.0548      0.00000
    107      15.2023      0.00000
    108      15.6268      0.00000
    109      16.0796      0.00000
    110      16.1071      0.00000
    111      16.5234      0.00000
    112      16.7543      0.00000
    113      17.1263      0.00000
    114      17.3383      0.00000
    115      17.8519      0.00000
    116      17.9092      0.00000
    117      18.0728      0.00000
    118      18.3141      0.00000
    119      18.8983      0.00000
    120      19.1223      0.00000
    121      19.3417      0.00000
    122      19.6709      0.00000
    123      19.7938      0.00000
    124      19.9068      0.00000
    125      19.9695      0.00000
    126      20.3239      0.00000
    127      20.3478      0.00000
    128      20.5070      0.00000
    129      20.5465      0.00000
    130      20.5909      0.00000
    131      20.6401      0.00000
    132      21.0796      0.00000
    133      21.2078      0.00000
    134      21.4796      0.00000
    135      21.6538      0.00000
    136      21.7853      0.00000
    137      22.0585      0.00000
    138      22.2611      0.00000
    139      22.4879      0.00000
    140      22.5272      0.00000
    141      22.7407      0.00000
    142      22.9328      0.00000
    143      22.9604      0.00000
    144      23.0592      0.00000
    145      23.2195      0.00000
    146      23.3846      0.00000
    147      23.7565      0.00000
    148      24.1379      0.00000
    149      24.2535      0.00000
    150      24.4353      0.00000
    151      24.6186      0.00000
    152      24.8766      0.00000
    153      25.0002      0.00000
    154      25.1086      0.00000
    155      25.4340      0.00000
    156      25.6277      0.00000
    157      25.6859      0.00000
    158      25.9685      0.00000
    159      26.0045      0.00000
    160      26.0631      0.00000
    161      26.5816      0.00000
    162      26.6580      0.00000
    163      26.7623      0.00000
    164      27.1042      0.00000
    165      27.5228      0.00000
    166      27.5833      0.00000
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    272      42.0099      0.00000
    273      42.0346      0.00000
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    300      44.1507      0.00000
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    428      61.2119      0.00000
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    432      61.6686      0.00000
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    436      62.0530      0.00000
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    440      62.6952      0.00000
    441      62.9544      0.00000
    442      63.0446      0.00000
    443      63.1788      0.00000
    444      63.2791      0.00000
    445      63.3508      0.00000
    446      63.5632      0.00000
    447      63.7074      0.00000
    448      63.8168      0.00000
    449      63.9303      0.00000
    450      64.0054      0.00000
    451      64.2090      0.00000
    452      64.3126      0.00000
    453      64.3513      0.00000
    454      64.4099      0.00000
    455      64.5182      0.00000
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    459      65.1346      0.00000
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    478      68.0646      0.00000
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    480      68.3283      0.00000
    481      68.8508      0.00000
    482      68.9203      0.00000
    483      69.1631      0.00000
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    485      69.3549      0.00000
    486      69.8271      0.00000
    487      69.8892      0.00000
    488      70.0172      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
 -7.275   0.031   0.007  -0.017   0.004  -7.500   0.031   0.007
  0.031  -7.250   0.000  -0.017   0.012   0.031  -7.475   0.000
  0.007   0.000  -7.255   0.007   0.011   0.007   0.000  -7.480
 -0.017  -0.017   0.007  -7.256   0.020  -0.017  -0.017   0.007
  0.004   0.012   0.011   0.020  -7.280   0.004   0.012   0.011
 -7.500   0.031   0.007  -0.017   0.004  -7.714   0.031   0.007
  0.031  -7.475   0.000  -0.017   0.012   0.031  -7.690   0.001
  0.007   0.000  -7.480   0.007   0.011   0.007   0.001  -7.694
 -0.017  -0.017   0.007  -7.481   0.020  -0.017  -0.017   0.007
  0.004   0.012   0.011   0.020  -7.504   0.004   0.012   0.011
  0.009   0.009  -0.008  -0.016   0.002   0.009   0.009  -0.008
  0.018   0.018  -0.015  -0.032   0.005   0.019   0.018  -0.015
 -0.047  -0.011   0.014  -0.001   0.015  -0.047  -0.011   0.014
 -0.001  -0.003   0.001  -0.039   0.004  -0.001  -0.003   0.001
 -0.011  -0.001   0.022  -0.004  -0.030  -0.011  -0.001   0.022
 -0.060  -0.014   0.017  -0.002   0.020  -0.060  -0.014   0.018
 -0.002  -0.005   0.001  -0.051   0.005  -0.002  -0.005   0.001
 -0.015  -0.002   0.028  -0.004  -0.040  -0.015  -0.002   0.028
 total augmentation occupancy for first ion, spin component:           1
  1.541  -0.222   0.090   0.150   0.260  -2.502   0.252  -0.098  -0.205  -0.295   0.051  -0.012  -0.034  -0.013  -0.015   0.016
 -0.222   1.961   0.285   0.174  -0.009   0.253  -2.914  -0.295  -0.236   0.002  -0.051  -0.006  -0.027  -0.001  -0.023   0.006
  0.090   0.285   1.477   0.044   0.180  -0.082  -0.298  -2.241  -0.109  -0.366  -0.012   0.014   0.041   0.041  -0.010  -0.008
  0.150   0.174   0.044   1.464   0.110  -0.199  -0.222  -0.115  -2.251  -0.124  -0.163   0.011  -0.037   0.050   0.023   0.004
  0.260  -0.009   0.180   0.110   1.442  -0.305  -0.004  -0.353  -0.111  -2.301   0.207  -0.007   0.055   0.008   0.020  -0.010
 -2.502   0.253  -0.082  -0.199  -0.305   4.363  -0.073  -0.015   0.183   0.324  -0.052   0.029  -0.008   0.028   0.003  -0.025
  0.252  -2.914  -0.298  -0.222  -0.004  -0.073   4.806   0.373   0.155  -0.022   0.105   0.022   0.024  -0.001   0.031  -0.012
 -0.098  -0.295  -2.241  -0.115  -0.353  -0.015   0.373   3.891   0.086   0.658   0.006  -0.022  -0.017  -0.014   0.030   0.013
 -0.205  -0.236  -0.109  -2.251  -0.111   0.183   0.155   0.086   4.000   0.112   0.133  -0.031   0.024  -0.049  -0.061  -0.003
 -0.295   0.002  -0.366  -0.124  -2.301   0.324  -0.022   0.658   0.112   4.039  -0.372   0.008  -0.060  -0.033  -0.022   0.017
  0.051  -0.051  -0.012  -0.163   0.207  -0.052   0.105   0.006   0.133  -0.372   1.934  -0.075  -0.011   0.026   0.031  -0.002
 -0.012  -0.006   0.014   0.011  -0.007   0.029   0.022  -0.022  -0.031   0.008  -0.075   0.005  -0.002   0.000   0.002   0.000
 -0.034  -0.027   0.041  -0.037   0.055  -0.008   0.024  -0.017   0.024  -0.060  -0.011  -0.002   0.297  -0.016  -0.006  -0.030
 -0.013  -0.001   0.041   0.050   0.008   0.028  -0.001  -0.014  -0.049  -0.033   0.026   0.000  -0.016   0.306   0.005   0.002
 -0.015  -0.023  -0.010   0.023   0.020   0.003   0.031   0.030  -0.061  -0.022   0.031   0.002  -0.006   0.005   0.225   0.001
  0.016   0.006  -0.008   0.004  -0.010  -0.025  -0.012   0.013  -0.003   0.017  -0.002   0.000  -0.030   0.002   0.001   0.003
  0.002   0.001  -0.004   0.000  -0.003  -0.003   0.001   0.004  -0.010   0.007  -0.002   0.000   0.002  -0.034  -0.000  -0.000
  0.005   0.003  -0.003  -0.002   0.001  -0.007  -0.004   0.005   0.005  -0.004  -0.008  -0.000   0.001  -0.000  -0.026  -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
 -----------------------------------------------------------------------------------------------
   -.632E+01 0.364E+02 0.695E+02   0.819E+01 -.358E+02 -.694E+02   -.240E+00 0.320E+00 -.680E+00   -.842E-03 0.199E-02 0.735E-03
   0.227E+02 -.273E+02 0.391E+02   -.231E+02 0.248E+02 -.410E+02   0.719E+00 0.107E+01 0.123E+01   -.238E-02 -.559E-02 0.111E-03
   -.387E+02 0.450E+02 0.276E+02   0.383E+02 -.461E+02 -.280E+02   0.847E+00 0.142E+00 -.777E+00   0.197E-02 0.402E-02 0.112E-02
   0.523E+02 -.527E+01 -.606E+02   -.508E+02 0.840E+01 0.626E+02   -.137E+01 -.247E+01 -.873E+00   -.272E-02 0.282E-02 0.772E-03
   0.261E+02 -.531E+02 0.101E+03   -.236E+02 0.521E+02 -.106E+03   -.147E+01 0.133E+01 0.292E+01   -.240E-02 0.524E-03 -.569E-02
   0.988E+02 0.529E+02 -.628E+02   -.102E+03 -.502E+02 0.619E+02   0.173E+01 -.155E+01 -.965E+00   -.374E-02 0.342E-02 0.190E-02
   -.483E+02 -.103E+03 0.776E+02   0.494E+02 0.106E+03 -.793E+02   -.612E+00 -.245E+01 0.100E+00   0.454E-02 -.794E-02 0.288E-02
   -.106E+03 0.504E+02 -.899E+02   0.108E+03 -.509E+02 0.913E+02   -.144E+01 0.729E+00 -.711E+00   0.227E-02 0.211E-02 -.133E-02
   -.221E+02 -.119E+02 0.324E+02   0.215E+02 0.120E+02 -.324E+02   0.350E+00 -.111E+01 0.636E+00   0.148E-02 0.127E-02 -.959E-03
   0.451E+02 0.234E+02 -.260E+02   -.444E+02 -.239E+02 0.274E+02   -.167E+01 -.155E+00 -.237E+00   -.206E-02 0.253E-02 0.209E-03
   0.323E+02 -.294E+02 -.177E+02   -.324E+02 0.297E+02 0.179E+02   -.825E+00 0.106E+01 0.155E+00   -.139E-02 -.239E-02 -.554E-03
   -.451E+02 0.157E+00 -.394E+02   0.450E+02 -.155E+01 0.410E+02   0.575E+00 -.670E+00 -.853E+00   0.933E-03 -.903E-03 0.142E-02
   -.111E+02 0.486E+02 -.547E+02   0.108E+02 -.485E+02 0.558E+02   0.768E+00 -.859E+00 0.132E+01   0.253E-02 0.301E-02 0.232E-03
   0.555E+01 -.470E+02 -.337E+02   -.485E+01 0.468E+02 0.343E+02   0.453E+00 0.151E+01 -.443E+00   0.964E-03 -.315E-02 0.983E-04
   0.392E+02 0.445E+02 0.308E+02   -.399E+02 -.437E+02 -.320E+02   -.129E+01 -.171E+01 0.172E+01   -.417E-03 -.613E-03 -.589E-03
   -.417E+02 -.207E+02 0.407E+01   0.400E+02 0.205E+02 -.446E+01   0.843E+00 0.136E+01 0.207E+00   0.183E-02 -.248E-02 -.554E-03
 -----------------------------------------------------------------------------------------------
   0.264E+01 0.346E+01 -.275E+01   0.213E-13 0.426E-13 0.107E-12   -.264E+01 -.346E+01 0.276E+01   0.564E-03 -.137E-02 -.206E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.10226      2.34472      0.92593         1.630102      0.874819     -0.587639
      1.77710      4.69224      1.69622         0.263307     -1.500145     -0.686161
      5.00424      1.22327      2.40773         0.399955     -1.005629     -1.207667
      2.33031      0.35141      2.52848         0.158053      0.661972      1.144153
      3.52158      0.11294      0.42689         1.067355      0.313763     -1.544556
      3.43590      2.98946      3.06575        -1.432958      1.218338     -1.888931
      5.10815      4.59053      1.95664         0.506348      0.813130     -1.551177
      0.23022      3.14655      3.34981         0.295642      0.215466      0.642586
      0.20980      0.13408      0.32819        -0.285733     -0.996349      0.605882
      2.44486      1.56185      4.96168        -0.910787     -0.622055      1.202650
      2.10758      4.73591      4.96586        -0.890112      1.368735      0.327435
      0.14031      0.01693      3.71715         0.446925     -2.068029      0.755843
      5.44064      1.81979      5.18746         0.478763     -0.738952      2.375499
      4.35212      5.50954      4.41316         1.154316      1.232146      0.149528
      3.83769      3.51824      6.37769        -2.027662     -0.910966      0.452179
      6.29918      4.19334      5.89809        -0.852631      1.140379     -0.180349
 -----------------------------------------------------------------------------------
    total drift:                                0.000882     -0.003377      0.009277


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.46552815 eV

  energy  without entropy=     -176.47002498  energy(sigma->0) =     -176.46702709
 
 d Force = 0.1923553E-01[ 0.110E-01, 0.274E-01]  d Energy = 0.1926267E-01-0.271E-04
 d Force = 0.1567567E+01[ 0.151E+01, 0.163E+01]  d Ewald  = 0.1567621E+01-0.543E-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  =      -176.465528  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.720508 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
     LOOP+:  cpu time    3.34: real time    3.35


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: 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) :-0.1916292E-01  (-0.3536908E-04)
 number of electron     112.0000017 magnetization 
 augmentation part       25.2477141 magnetization 

 Broyden mixing:
  rms(total) = 0.19891E-02    rms(broyden)= 0.19846E-02
  rms(prec ) = 0.20921E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6519.92580051
  -Hartree energ DENC   =      -958.44499996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13509015
  PAW double counting   =     15404.89213555   -14552.45523429
  entropy T*S    EENTRO =         0.00449683
  eigenvalues    EBANDS =      -259.75132970
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.48469176 eV

  energy without entropy =     -176.48918859  energy(sigma->0) =     -176.48619071


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




----------------------------------------- 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) :-0.1096260E-03  (-0.1557692E-03)
 number of electron     112.0000017 magnetization 
 augmentation part       25.2476834 magnetization 

 Broyden mixing:
  rms(total) = 0.13060E-02    rms(broyden)= 0.13032E-02
  rms(prec ) = 0.15771E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2299
  1.2299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6519.92580051
  -Hartree energ DENC   =      -958.44516072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13519935
  PAW double counting   =     15404.73583230   -14552.29843931
  entropy T*S    EENTRO =         0.00451751
  eigenvalues    EBANDS =      -259.75168177
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.48480139 eV

  energy without entropy =     -176.48931890  energy(sigma->0) =     -176.48630722


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




----------------------------------------- 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    0.29: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.60: real time    0.60

 eigenvalue-minimisations  :   722
 total energy-change (2. order) : 0.6364708E-06  (-0.3821347E-05)
 number of electron     112.0000017 magnetization 
 augmentation part       25.2476834 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6519.92580051
  -Hartree energ DENC   =      -958.44528597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13514405
  PAW double counting   =     15404.69881478   -14552.26126341
  entropy T*S    EENTRO =         0.00451752
  eigenvalues    EBANDS =      -259.75176958
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.48480075 eV

  energy without entropy =     -176.48931827  energy(sigma->0) =     -176.48630659


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




 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 -36.6482       2 -36.8252       3 -36.4148       4 -36.2992       5 -34.2480
       6 -33.8132       7 -33.8210       8 -33.8254       9 -34.6913      10 -35.1775
      11 -34.5050      12 -34.4654      13 -38.6359      14 -38.6836      15 -38.7599
      16 -38.4193
 
 
 
 E-fermi :   6.2454     XC(G=0): -12.6493     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8955      2.00000
      2     -24.7320      2.00000
      3     -24.6519      2.00000
      4     -24.5518      2.00000
      5     -24.5250      2.00000
      6     -24.3272      2.00000
      7     -24.2874      2.00000
      8     -24.1831      2.00000
      9     -24.1304      2.00000
     10     -24.1089      2.00000
     11     -23.6868      2.00000
     12     -23.6418      2.00000
     13      -1.4228      2.00000
     14       1.2485      2.00000
     15       1.4229      2.00000
     16       1.5385      2.00000
     17       1.8120      2.00000
     18       1.8564      2.00000
     19       1.9627      2.00000
     20       2.1035      2.00000
     21       2.2457      2.00000
     22       2.3645      2.00000
     23       2.4731      2.00000
     24       2.5904      2.00000
     25       2.6430      2.00000
     26       2.7996      2.00000
     27       2.9424      2.00000
     28       3.1373      2.00000
     29       3.2670      2.00000
     30       3.3173      2.00000
     31       3.4038      2.00000
     32       3.5887      2.00000
     33       3.6396      2.00000
     34       3.6702      2.00000
     35       3.7964      2.00000
     36       3.9031      2.00000
     37       3.9431      2.00000
     38       4.0978      2.00000
     39       4.2355      2.00000
     40       4.3715      2.00000
     41       4.3876      2.00000
     42       4.5703      2.00000
     43       4.6836      2.00000
     44       4.8363      2.00000
     45       4.9089      2.00000
     46       4.9967      2.00000
     47       5.1938      2.00000
     48       5.3246      2.00000
     49       5.3560      2.00000
     50       5.4336      2.00000
     51       5.5554      2.00000
     52       5.7231      2.00000
     53       5.7565      2.00000
     54       5.9866      2.00003
     55       6.0015      2.00008
     56       6.1801      1.99989
     57       6.5995     -0.00000
     58       6.9214     -0.00000
     59       7.1205     -0.00000
     60       7.2409     -0.00000
     61       7.4131     -0.00000
     62       7.4910     -0.00000
     63       7.6102     -0.00000
     64       7.7281     -0.00000
     65       7.8582     -0.00000
     66       7.9361     -0.00000
     67       8.1378     -0.00000
     68       8.2147     -0.00000
     69       8.3952      0.00000
     70       8.4180      0.00000
     71       8.5814      0.00000
     72       8.7073      0.00000
     73       8.8229      0.00000
     74       9.0408      0.00000
     75       9.2091      0.00000
     76       9.2571      0.00000
     77       9.4547      0.00000
     78       9.5090      0.00000
     79       9.6186      0.00000
     80       9.6787      0.00000
     81       9.7702      0.00000
     82       9.9177      0.00000
     83      10.0877      0.00000
     84      10.1307      0.00000
     85      10.2896      0.00000
     86      10.3605      0.00000
     87      10.3809      0.00000
     88      10.5615      0.00000
     89      10.6834      0.00000
     90      10.7802      0.00000
     91      10.8999      0.00000
     92      10.9549      0.00000
     93      11.1951      0.00000
     94      11.2442      0.00000
     95      11.4652      0.00000
     96      11.5248      0.00000
     97      11.5957      0.00000
     98      11.7163      0.00000
     99      11.7906      0.00000
    100      12.0088      0.00000
    101      12.2630      0.00000
    102      12.3144      0.00000
    103      12.6076      0.00000
    104      12.6296      0.00000
    105      13.1874      0.00000
    106      15.0749      0.00000
    107      15.2043      0.00000
    108      15.6238      0.00000
    109      16.0814      0.00000
    110      16.1103      0.00000
    111      16.5274      0.00000
    112      16.7450      0.00000
    113      17.1290      0.00000
    114      17.3527      0.00000
    115      17.8481      0.00000
    116      17.9100      0.00000
    117      18.0763      0.00000
    118      18.3061      0.00000
    119      18.8930      0.00000
    120      19.1203      0.00000
    121      19.3329      0.00000
    122      19.6674      0.00000
    123      19.8008      0.00000
    124      19.8960      0.00000
    125      19.9760      0.00000
    126      20.3173      0.00000
    127      20.3222      0.00000
    128      20.4954      0.00000
    129      20.5538      0.00000
    130      20.5736      0.00000
    131      20.6460      0.00000
    132      21.0878      0.00000
    133      21.1968      0.00000
    134      21.4894      0.00000
    135      21.6596      0.00000
    136      21.7748      0.00000
    137      22.0362      0.00000
    138      22.2474      0.00000
    139      22.4972      0.00000
    140      22.5165      0.00000
    141      22.7425      0.00000
    142      22.9313      0.00000
    143      22.9518      0.00000
    144      23.0611      0.00000
    145      23.2108      0.00000
    146      23.3985      0.00000
    147      23.7704      0.00000
    148      24.1396      0.00000
    149      24.2685      0.00000
    150      24.4419      0.00000
    151      24.6117      0.00000
    152      24.8557      0.00000
    153      24.9979      0.00000
    154      25.1083      0.00000
    155      25.4407      0.00000
    156      25.6469      0.00000
    157      25.6925      0.00000
    158      25.9776      0.00000
    159      26.0065      0.00000
    160      26.0544      0.00000
    161      26.5643      0.00000
    162      26.6585      0.00000
    163      26.7781      0.00000
    164      27.0948      0.00000
    165      27.5264      0.00000
    166      27.5967      0.00000
    167      27.8215      0.00000
    168      28.1088      0.00000
    169      28.1771      0.00000
    170      28.4280      0.00000
    171      28.4714      0.00000
    172      28.7866      0.00000
    173      28.8661      0.00000
    174      29.0442      0.00000
    175      29.2946      0.00000
    176      29.4859      0.00000
    177      29.5600      0.00000
    178      29.8535      0.00000
    179      29.9757      0.00000
    180      30.3229      0.00000
    181      30.4079      0.00000
    182      30.6662      0.00000
    183      30.9327      0.00000
    184      31.2878      0.00000
    185      31.3397      0.00000
    186      31.4508      0.00000
    187      31.6643      0.00000
    188      31.7971      0.00000
    189      31.8167      0.00000
    190      32.1877      0.00000
    191      32.3307      0.00000
    192      32.6737      0.00000
    193      32.7417      0.00000
    194      32.8199      0.00000
    195      33.0249      0.00000
    196      33.1385      0.00000
    197      33.2406      0.00000
    198      33.5893      0.00000
    199      33.7206      0.00000
    200      33.8191      0.00000
    201      33.8616      0.00000
    202      34.0214      0.00000
    203      34.1758      0.00000
    204      34.2214      0.00000
    205      34.3740      0.00000
    206      34.4071      0.00000
    207      34.5800      0.00000
    208      34.7845      0.00000
    209      34.8100      0.00000
    210      35.0082      0.00000
    211      35.0732      0.00000
    212      35.2968      0.00000
    213      35.3939      0.00000
    214      35.5176      0.00000
    215      35.7037      0.00000
    216      35.8835      0.00000
    217      35.9468      0.00000
    218      36.0277      0.00000
    219      36.3127      0.00000
    220      36.4109      0.00000
    221      36.5902      0.00000
    222      36.6338      0.00000
    223      36.8019      0.00000
    224      36.9268      0.00000
    225      37.0891      0.00000
    226      37.3461      0.00000
    227      37.4684      0.00000
    228      37.6169      0.00000
    229      37.8064      0.00000
    230      38.0065      0.00000
    231      38.0895      0.00000
    232      38.2822      0.00000
    233      38.4619      0.00000
    234      38.5945      0.00000
    235      38.6730      0.00000
    236      38.8406      0.00000
    237      38.8999      0.00000
    238      39.0130      0.00000
    239      39.1415      0.00000
    240      39.2268      0.00000
    241      39.2894      0.00000
    242      39.3444      0.00000
    243      39.3935      0.00000
    244      39.5973      0.00000
    245      39.7781      0.00000
    246      39.8609      0.00000
    247      40.1416      0.00000
    248      40.3274      0.00000
    249      40.4505      0.00000
    250      40.5736      0.00000
    251      40.8629      0.00000
    252      41.0153      0.00000
    253      41.0700      0.00000
    254      41.1675      0.00000
    255      41.2304      0.00000
    256      41.4809      0.00000
    257      41.5123      0.00000
    258      41.6602      0.00000
    259      41.6656      0.00000
    260      41.7147      0.00000
    261      41.7433      0.00000
    262      41.7722      0.00000
    263      41.7894      0.00000
    264      41.8072      0.00000
    265      41.8287      0.00000
    266      41.8432      0.00000
    267      41.8671      0.00000
    268      41.8896      0.00000
    269      41.9171      0.00000
    270      41.9581      0.00000
    271      41.9862      0.00000
    272      42.0110      0.00000
    273      42.0317      0.00000
    274      42.0471      0.00000
    275      42.0685      0.00000
    276      42.0956      0.00000
    277      42.1516      0.00000
    278      42.1692      0.00000
    279      42.1976      0.00000
    280      42.2553      0.00000
    281      42.3040      0.00000
    282      42.3227      0.00000
    283      42.3696      0.00000
    284      42.3839      0.00000
    285      42.4088      0.00000
    286      42.4835      0.00000
    287      42.5302      0.00000
    288      42.5499      0.00000
    289      42.5666      0.00000
    290      42.6634      0.00000
    291      42.7305      0.00000
    292      43.0170      0.00000
    293      43.1619      0.00000
    294      43.2440      0.00000
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    296      43.6133      0.00000
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    299      44.0819      0.00000
    300      44.1451      0.00000
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    303      44.7956      0.00000
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    305      45.2240      0.00000
    306      45.3346      0.00000
    307      45.5085      0.00000
    308      45.5502      0.00000
    309      45.7195      0.00000
    310      45.8713      0.00000
    311      46.0233      0.00000
    312      46.1449      0.00000
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    314      46.4099      0.00000
    315      46.4876      0.00000
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    318      46.9716      0.00000
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    320      47.1412      0.00000
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    322      47.2744      0.00000
    323      47.3851      0.00000
    324      47.4007      0.00000
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    329      47.6533      0.00000
    330      47.7775      0.00000
    331      47.8184      0.00000
    332      47.8353      0.00000
    333      47.8442      0.00000
    334      47.9663      0.00000
    335      48.0512      0.00000
    336      48.2770      0.00000
    337      48.4315      0.00000
    338      48.5930      0.00000
    339      48.6849      0.00000
    340      48.7733      0.00000
    341      48.8646      0.00000
    342      49.1936      0.00000
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    344      49.4594      0.00000
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    350      50.3786      0.00000
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    411      58.7473      0.00000
    412      58.8430      0.00000
    413      58.9200      0.00000
    414      59.2299      0.00000
    415      59.2996      0.00000
    416      59.5098      0.00000
    417      59.5770      0.00000
    418      59.6721      0.00000
    419      59.7203      0.00000
    420      59.9526      0.00000
    421      60.0558      0.00000
    422      60.3001      0.00000
    423      60.3377      0.00000
    424      60.5236      0.00000
    425      60.5946      0.00000
    426      60.7466      0.00000
    427      60.8926      0.00000
    428      61.2037      0.00000
    429      61.3034      0.00000
    430      61.3682      0.00000
    431      61.4304      0.00000
    432      61.6600      0.00000
    433      61.7218      0.00000
    434      61.8078      0.00000
    435      61.9226      0.00000
    436      62.0361      0.00000
    437      62.2054      0.00000
    438      62.3583      0.00000
    439      62.4117      0.00000
    440      62.7076      0.00000
    441      62.9618      0.00000
    442      63.0276      0.00000
    443      63.1828      0.00000
    444      63.2797      0.00000
    445      63.3532      0.00000
    446      63.5828      0.00000
    447      63.6829      0.00000
    448      63.8212      0.00000
    449      63.9244      0.00000
    450      64.0066      0.00000
    451      64.2290      0.00000
    452      64.3142      0.00000
    453      64.3628      0.00000
    454      64.4157      0.00000
    455      64.5222      0.00000
    456      64.5695      0.00000
    457      64.7940      0.00000
    458      64.8719      0.00000
    459      65.1361      0.00000
    460      65.1743      0.00000
    461      65.2586      0.00000
    462      65.4033      0.00000
    463      65.4191      0.00000
    464      65.5756      0.00000
    465      65.7824      0.00000
    466      65.8494      0.00000
    467      65.9816      0.00000
    468      66.2875      0.00000
    469      66.3455      0.00000
    470      66.4821      0.00000
    471      66.5963      0.00000
    472      66.8868      0.00000
    473      67.0714      0.00000
    474      67.2444      0.00000
    475      67.4051      0.00000
    476      67.4553      0.00000
    477      67.7111      0.00000
    478      68.0415      0.00000
    479      68.1105      0.00000
    480      68.3289      0.00000
    481      68.8339      0.00000
    482      68.9077      0.00000
    483      69.1734      0.00000
    484      69.2570      0.00000
    485      69.3567      0.00000
    486      69.8204      0.00000
    487      69.9257      0.00000
    488      70.0287      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
 -7.276   0.031   0.008  -0.017   0.004  -7.500   0.031   0.007
  0.031  -7.252   0.001  -0.017   0.012   0.031  -7.477   0.001
  0.008   0.001  -7.255   0.008   0.010   0.007   0.001  -7.480
 -0.017  -0.017   0.008  -7.256   0.020  -0.016  -0.017   0.008
  0.004   0.012   0.010   0.020  -7.280   0.004   0.012   0.010
 -7.500   0.031   0.007  -0.016   0.004  -7.715   0.031   0.007
  0.031  -7.477   0.001  -0.017   0.012   0.031  -7.692   0.001
  0.007   0.001  -7.480   0.008   0.010   0.007   0.001  -7.695
 -0.016  -0.017   0.008  -7.481   0.020  -0.016  -0.017   0.007
  0.004   0.012   0.010   0.020  -7.505   0.004   0.011   0.010
  0.009   0.009  -0.008  -0.016   0.002   0.010   0.009  -0.008
  0.019   0.017  -0.015  -0.033   0.004   0.019   0.017  -0.015
 -0.046  -0.010   0.012  -0.001   0.013  -0.047  -0.010   0.013
 -0.001  -0.001   0.003  -0.039   0.004  -0.001  -0.001   0.003
 -0.009  -0.001   0.022  -0.002  -0.030  -0.009  -0.001   0.022
 -0.059  -0.011   0.016  -0.002   0.018  -0.059  -0.012   0.016
 -0.002  -0.003   0.003  -0.051   0.005  -0.002  -0.003   0.004
 -0.013  -0.002   0.028  -0.002  -0.040  -0.013  -0.002   0.028
 total augmentation occupancy for first ion, spin component:           1
  1.545  -0.222   0.087   0.151   0.259  -2.506   0.253  -0.092  -0.210  -0.295   0.052  -0.012  -0.031  -0.015  -0.016   0.015
 -0.222   1.974   0.293   0.166  -0.017   0.256  -2.928  -0.302  -0.231   0.011  -0.054  -0.005  -0.028  -0.003  -0.023   0.006
  0.087   0.293   1.488   0.037   0.180  -0.076  -0.305  -2.251  -0.101  -0.366  -0.013   0.015   0.040   0.037  -0.011  -0.008
  0.151   0.166   0.037   1.466   0.106  -0.204  -0.217  -0.106  -2.254  -0.118  -0.156   0.011  -0.040   0.048   0.021   0.004
  0.259  -0.017   0.180   0.106   1.445  -0.305   0.005  -0.353  -0.106  -2.304   0.209  -0.007   0.055   0.009   0.018  -0.010
 -2.506   0.256  -0.076  -0.204  -0.305   4.369  -0.078  -0.021   0.192   0.323  -0.051   0.030  -0.009   0.030   0.004  -0.025
  0.253  -2.928  -0.305  -0.217   0.005  -0.078   4.818   0.380   0.152  -0.033   0.113   0.021   0.026   0.001   0.031  -0.012
 -0.092  -0.302  -2.251  -0.106  -0.353  -0.021   0.380   3.905   0.079   0.658   0.006  -0.022  -0.016  -0.009   0.029   0.012
 -0.210  -0.231  -0.101  -2.254  -0.106   0.192   0.152   0.079   4.004   0.104   0.128  -0.031   0.027  -0.048  -0.058  -0.003
 -0.295   0.011  -0.366  -0.118  -2.304   0.323  -0.033   0.658   0.104   4.040  -0.372   0.007  -0.061  -0.034  -0.021   0.015
  0.052  -0.054  -0.013  -0.156   0.209  -0.051   0.113   0.006   0.128  -0.372   1.930  -0.075  -0.011   0.030   0.031  -0.002
 -0.012  -0.005   0.015   0.011  -0.007   0.030   0.021  -0.022  -0.031   0.007  -0.075   0.005  -0.002   0.000   0.002   0.000
 -0.031  -0.028   0.040  -0.040   0.055  -0.009   0.026  -0.016   0.027  -0.061  -0.011  -0.002   0.298  -0.014  -0.005  -0.031
 -0.015  -0.003   0.037   0.048   0.009   0.030   0.001  -0.009  -0.048  -0.034   0.030   0.000  -0.014   0.304   0.006   0.002
 -0.016  -0.023  -0.011   0.021   0.018   0.004   0.031   0.029  -0.058  -0.021   0.031   0.002  -0.005   0.006   0.226   0.001
  0.015   0.006  -0.008   0.004  -0.010  -0.025  -0.012   0.012  -0.003   0.015  -0.002   0.000  -0.031   0.002   0.001   0.003
  0.002   0.001  -0.003   0.000  -0.003  -0.003   0.002   0.004  -0.010   0.007  -0.002   0.000   0.002  -0.033  -0.000  -0.000
  0.005   0.003  -0.003  -0.002   0.001  -0.006  -0.004   0.005   0.005  -0.004  -0.008  -0.000   0.001  -0.000  -0.026  -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
 -----------------------------------------------------------------------------------------------
   -.606E+01 0.365E+02 0.709E+02   0.793E+01 -.361E+02 -.708E+02   -.226E+00 0.376E+00 -.707E+00   -.210E-02 0.376E-02 0.346E-03
   0.224E+02 -.272E+02 0.391E+02   -.228E+02 0.247E+02 -.410E+02   0.661E+00 0.103E+01 0.133E+01   -.619E-02 -.806E-02 -.911E-03
   -.393E+02 0.436E+02 0.268E+02   0.389E+02 -.448E+02 -.272E+02   0.873E+00 0.209E+00 -.749E+00   0.576E-02 0.449E-02 0.521E-03
   0.518E+02 -.490E+01 -.609E+02   -.502E+02 0.806E+01 0.628E+02   -.147E+01 -.244E+01 -.898E+00   -.642E-02 0.245E-02 0.121E-03
   0.264E+02 -.510E+02 0.101E+03   -.238E+02 0.498E+02 -.105E+03   -.140E+01 0.131E+01 0.282E+01   -.460E-02 -.147E-02 -.427E-02
   0.977E+02 0.518E+02 -.639E+02   -.101E+03 -.490E+02 0.629E+02   0.169E+01 -.156E+01 -.990E+00   -.804E-02 0.771E-02 -.166E-02
   -.488E+02 -.102E+03 0.751E+02   0.500E+02 0.105E+03 -.766E+02   -.626E+00 -.245E+01 0.183E-01   0.109E-01 -.883E-02 0.189E-02
   -.104E+03 0.487E+02 -.901E+02   0.105E+03 -.491E+02 0.915E+02   -.134E+01 0.744E+00 -.715E+00   0.627E-02 0.332E-02 -.352E-02
   -.219E+02 -.123E+02 0.333E+02   0.213E+02 0.125E+02 -.333E+02   0.324E+00 -.106E+01 0.536E+00   0.317E-02 0.120E-02 -.752E-03
   0.461E+02 0.224E+02 -.250E+02   -.453E+02 -.228E+02 0.263E+02   -.168E+01 -.107E+00 -.212E+00   -.532E-02 0.303E-02 0.123E-02
   0.325E+02 -.288E+02 -.176E+02   -.325E+02 0.291E+02 0.178E+02   -.874E+00 0.104E+01 0.177E+00   -.428E-02 -.288E-02 0.197E-03
   -.447E+02 0.102E+01 -.398E+02   0.446E+02 -.239E+01 0.414E+02   0.554E+00 -.705E+00 -.855E+00   0.208E-02 -.197E-02 0.143E-02
   -.120E+02 0.487E+02 -.542E+02   0.117E+02 -.486E+02 0.553E+02   0.809E+00 -.954E+00 0.127E+01   0.653E-02 0.416E-02 0.126E-02
   0.524E+01 -.459E+02 -.338E+02   -.463E+01 0.456E+02 0.344E+02   0.461E+00 0.147E+01 -.464E+00   0.241E-02 -.431E-02 0.550E-03
   0.395E+02 0.435E+02 0.318E+02   -.404E+02 -.427E+02 -.331E+02   -.126E+01 -.161E+01 0.172E+01   -.108E-02 0.389E-03 -.809E-04
   -.426E+02 -.206E+02 0.515E+01   0.410E+02 0.205E+02 -.560E+01   0.903E+00 0.128E+01 0.237E+00   0.530E-02 -.277E-02 0.706E-03
 -----------------------------------------------------------------------------------------------
   0.261E+01 0.343E+01 -.249E+01   0.426E-13 -.568E-13 -.114E-12   -.261E+01 -.343E+01 0.250E+01   0.440E-02 0.218E-03 -.294E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.10002      2.34666      0.93152         1.642731      0.811934     -0.687694
      1.77679      4.68814      1.68938         0.250319     -1.512638     -0.602159
      4.99985      1.21720      2.39909         0.477185     -0.933480     -1.151097
      2.32885      0.34301      2.53306         0.171345      0.723342      1.048027
      3.51245      0.12311      0.42028         1.143307      0.155081     -1.364379
      3.44091      2.98573      3.06773        -1.484578      1.230634     -1.967800
      5.10218      4.59751      1.95316         0.589335      0.729697     -1.446815
      0.23712      3.14259      3.34369         0.155512      0.352212      0.707355
      0.20988      0.12983      0.33426        -0.321359     -0.868878      0.487663
      2.44825      1.56121      4.96395        -0.956816     -0.538656      1.139890
      2.10841      4.73456      4.96486        -0.901609      1.346025      0.386335
      0.14243      0.02213      3.71562         0.419786     -2.078647      0.761409
      5.44279      1.82424      5.18684         0.542413     -0.872884      2.338463
      4.35727      5.51341      4.41343         1.066337      1.186642      0.180745
      3.83958      3.51350      6.38373        -2.142337     -0.827696      0.390574
      6.28967      4.19474      5.89658        -0.650237      1.098471     -0.213895
 -----------------------------------------------------------------------------------
    total drift:                                0.001335      0.001157      0.006621


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.48480075 eV

  energy  without entropy=     -176.48931827  energy(sigma->0) =     -176.48630659
 
 d Force = 0.1924769E-01[ 0.110E-01, 0.275E-01]  d Energy = 0.1927260E-01-0.249E-04
 d Force = 0.1790232E+01[ 0.172E+01, 0.186E+01]  d Ewald  = 0.1790293E+01-0.605E-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  =      -176.484801  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.739780 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
     LOOP+:  cpu time    3.37: real time    3.38


----------------------------------------- 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  :  1528
 total energy-change (2. order) :-0.1861138E-01  (-0.3315814E-04)
 number of electron     112.0000008 magnetization 
 augmentation part       25.2473641 magnetization 

 Broyden mixing:
  rms(total) = 0.19326E-02    rms(broyden)= 0.19284E-02
  rms(prec ) = 0.21668E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6521.90273058
  -Hartree energ DENC   =      -956.55517048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14660804
  PAW double counting   =     15390.60376895   -14538.14677099
  entropy T*S    EENTRO =         0.00449683
  eigenvalues    EBANDS =      -259.69152892
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.50341277 eV

  energy without entropy =     -176.50790960  energy(sigma->0) =     -176.50491171


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1488907E-03  (-0.1944118E-03)
 number of electron     112.0000008 magnetization 
 augmentation part       25.2472810 magnetization 

 Broyden mixing:
  rms(total) = 0.13143E-02    rms(broyden)= 0.13111E-02
  rms(prec ) = 0.19040E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0406
  1.0406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6521.90273058
  -Hartree energ DENC   =      -956.56571049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14621005
  PAW double counting   =     15390.83633331   -14538.37854309
  entropy T*S    EENTRO =         0.00449683
  eigenvalues    EBANDS =      -259.68232807
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.50356166 eV

  energy without entropy =     -176.50805849  energy(sigma->0) =     -176.50506060


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




----------------------------------------- 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    0.30: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.61

 eigenvalue-minimisations  :   739
 total energy-change (2. order) : 0.2367240E-05  (-0.3922260E-05)
 number of electron     112.0000008 magnetization 
 augmentation part       25.2472810 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6521.90273058
  -Hartree energ DENC   =      -956.55991235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14646653
  PAW double counting   =     15390.86925878   -14538.41169552
  entropy T*S    EENTRO =         0.00449683
  eigenvalues    EBANDS =      -259.68764040
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.50355929 eV

  energy without entropy =     -176.50805612  energy(sigma->0) =     -176.50505824


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




 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 -36.6506       2 -36.8175       3 -36.4097       4 -36.2980       5 -34.2394
       6 -33.8176       7 -33.8265       8 -33.8245       9 -34.6945      10 -35.1718
      11 -34.5228      12 -34.4617      13 -38.6333      14 -38.6916      15 -38.7622
      16 -38.4205
 
 
 
 E-fermi :   6.5200     XC(G=0): -12.6497     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8829      2.00000
      2     -24.7230      2.00000
      3     -24.6409      2.00000
      4     -24.5464      2.00000
      5     -24.5199      2.00000
      6     -24.3303      2.00000
      7     -24.2881      2.00000
      8     -24.1831      2.00000
      9     -24.1362      2.00000
     10     -24.1071      2.00000
     11     -23.7005      2.00000
     12     -23.6537      2.00000
     13      -1.4233      2.00000
     14       1.2504      2.00000
     15       1.4177      2.00000
     16       1.5407      2.00000
     17       1.8157      2.00000
     18       1.8591      2.00000
     19       1.9656      2.00000
     20       2.0998      2.00000
     21       2.2438      2.00000
     22       2.3604      2.00000
     23       2.4759      2.00000
     24       2.5900      2.00000
     25       2.6469      2.00000
     26       2.8077      2.00000
     27       2.9394      2.00000
     28       3.1416      2.00000
     29       3.2724      2.00000
     30       3.3197      2.00000
     31       3.3986      2.00000
     32       3.5787      2.00000
     33       3.6406      2.00000
     34       3.6640      2.00000
     35       3.7992      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
 -7.276   0.032   0.008  -0.016   0.004  -7.501   0.031   0.008
  0.032  -7.253   0.001  -0.018   0.011   0.031  -7.478   0.001
  0.008   0.001  -7.256   0.008   0.009   0.008   0.001  -7.481
 -0.016  -0.018   0.008  -7.256   0.020  -0.016  -0.018   0.008
  0.004   0.011   0.009   0.020  -7.281   0.004   0.011   0.009
 -7.501   0.031   0.008  -0.016   0.004  -7.715   0.031   0.008
  0.031  -7.478   0.001  -0.018   0.011   0.031  -7.693   0.001
  0.008   0.001  -7.481   0.008   0.009   0.008   0.001  -7.696
 -0.016  -0.018   0.008  -7.481   0.020  -0.016  -0.017   0.008
  0.004   0.011   0.009   0.020  -7.506   0.004   0.011   0.009
  0.010   0.008  -0.007  -0.017   0.001   0.010   0.009  -0.007
  0.019   0.016  -0.015  -0.033   0.003   0.020   0.017  -0.015
 -0.045  -0.008   0.011  -0.001   0.011  -0.046  -0.008   0.011
 -0.001   0.001   0.004  -0.039   0.003  -0.001   0.001   0.005
 -0.007  -0.001   0.021  -0.001  -0.030  -0.007  -0.001   0.021
 -0.058  -0.009   0.014  -0.002   0.015  -0.058  -0.009   0.014
 -0.002   0.000   0.006  -0.051   0.005  -0.002   0.000   0.006
 -0.010  -0.002   0.027  -0.000  -0.040  -0.010  -0.002   0.027
 total augmentation occupancy for first ion, spin component:           1
  1.550  -0.223   0.083   0.153   0.259  -2.512   0.256  -0.085  -0.214  -0.295   0.052  -0.012  -0.028  -0.016  -0.018   0.015
 -0.223   1.989   0.302   0.159  -0.026   0.259  -2.943  -0.309  -0.227   0.020  -0.057  -0.005  -0.028  -0.005  -0.023   0.006
  0.083   0.302   1.500   0.030   0.180  -0.070  -0.313  -2.264  -0.093  -0.366  -0.013   0.015   0.038   0.033  -0.012  -0.007
  0.153   0.159   0.030   1.470   0.103  -0.209  -0.212  -0.098  -2.259  -0.114  -0.149   0.011  -0.043   0.046   0.018   0.004
  0.259  -0.026   0.180   0.103   1.449  -0.305   0.014  -0.354  -0.102  -2.307   0.211  -0.006   0.055   0.010   0.016  -0.009
 -2.512   0.259  -0.070  -0.209  -0.305   4.377  -0.083  -0.028   0.201   0.322  -0.050   0.030  -0.010   0.031   0.006  -0.024
  0.256  -2.943  -0.313  -0.212   0.014  -0.083   4.831   0.389   0.149  -0.044   0.121   0.020   0.029   0.003   0.032  -0.011
 -0.085  -0.309  -2.264  -0.098  -0.354  -0.028   0.389   3.921   0.073   0.657   0.006  -0.022  -0.014  -0.003   0.028   0.011
 -0.214  -0.227  -0.093  -2.259  -0.102   0.201   0.149   0.073   4.010   0.097   0.123  -0.031   0.030  -0.046  -0.056  -0.003
 -0.295   0.020  -0.366  -0.114  -2.307   0.322  -0.044   0.657   0.097   4.042  -0.372   0.006  -0.061  -0.034  -0.018   0.014
  0.052  -0.057  -0.013  -0.149   0.211  -0.050   0.121   0.006   0.123  -0.372   1.926  -0.075  -0.010   0.033   0.030  -0.001
 -0.012  -0.005   0.015   0.011  -0.006   0.030   0.020  -0.022  -0.031   0.006  -0.075   0.005  -0.002   0.000   0.002   0.000
 -0.028  -0.028   0.038  -0.043   0.055  -0.010   0.029  -0.014   0.030  -0.061  -0.010  -0.002   0.299  -0.013  -0.004  -0.031
 -0.016  -0.005   0.033   0.046   0.010   0.031   0.003  -0.003  -0.046  -0.034   0.033   0.000  -0.013   0.303   0.006   0.002
 -0.018  -0.023  -0.012   0.018   0.016   0.006   0.032   0.028  -0.056  -0.018   0.030   0.002  -0.004   0.006   0.227   0.001
  0.015   0.006  -0.007   0.004  -0.009  -0.024  -0.011   0.011  -0.003   0.014  -0.001   0.000  -0.031   0.002   0.001   0.003
  0.002   0.001  -0.003   0.001  -0.003  -0.003   0.003   0.004  -0.010   0.007  -0.002   0.000   0.002  -0.033  -0.000  -0.000
  0.004   0.002  -0.003  -0.002   0.002  -0.006  -0.004   0.005   0.006  -0.005  -0.008  -0.000   0.001  -0.000  -0.027  -0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.568E+01 0.368E+02 0.722E+02   0.754E+01 -.365E+02 -.722E+02   -.220E+00 0.433E+00 -.730E+00   -.173E-02 0.351E-02 0.665E-03
   0.220E+02 -.274E+02 0.392E+02   -.224E+02 0.249E+02 -.411E+02   0.600E+00 0.978E+00 0.142E+01   -.509E-02 -.605E-02 -.238E-03
   -.399E+02 0.421E+02 0.259E+02   0.395E+02 -.432E+02 -.262E+02   0.902E+00 0.281E+00 -.718E+00   0.494E-02 0.374E-02 0.777E-03
   0.513E+02 -.445E+01 -.611E+02   -.496E+02 0.762E+01 0.629E+02   -.157E+01 -.240E+01 -.915E+00   -.517E-02 0.128E-02 0.954E-04
   0.268E+02 -.488E+02 0.999E+02   -.242E+02 0.475E+02 -.104E+03   -.134E+01 0.129E+01 0.269E+01   -.504E-02 -.359E-03 0.352E-03
   0.962E+02 0.507E+02 -.650E+02   -.994E+02 -.479E+02 0.640E+02   0.164E+01 -.154E+01 -.101E+01   -.556E-02 0.601E-02 -.253E-02
   -.493E+02 -.101E+03 0.724E+02   0.506E+02 0.104E+03 -.737E+02   -.642E+00 -.246E+01 -.635E-01   0.856E-02 -.732E-02 0.348E-03
   -.101E+03 0.471E+02 -.902E+02   0.102E+03 -.474E+02 0.917E+02   -.124E+01 0.757E+00 -.724E+00   0.644E-02 0.114E-02 -.322E-02
   -.218E+02 -.127E+02 0.341E+02   0.212E+02 0.130E+02 -.341E+02   0.303E+00 -.999E+00 0.433E+00   0.243E-02 0.797E-03 -.213E-03
   0.469E+02 0.214E+02 -.238E+02   -.462E+02 -.218E+02 0.251E+02   -.168E+01 -.529E-01 -.190E+00   -.411E-02 0.249E-02 0.194E-03
   0.326E+02 -.282E+02 -.175E+02   -.326E+02 0.285E+02 0.177E+02   -.918E+00 0.101E+01 0.195E+00   -.374E-02 -.227E-02 0.112E-04
   -.443E+02 0.177E+01 -.401E+02   0.441E+02 -.311E+01 0.418E+02   0.535E+00 -.738E+00 -.861E+00   0.161E-02 -.960E-03 0.621E-03
   -.129E+02 0.487E+02 -.535E+02   0.127E+02 -.486E+02 0.546E+02   0.846E+00 -.104E+01 0.120E+01   0.503E-02 0.333E-02 0.785E-03
   0.494E+01 -.447E+02 -.337E+02   -.444E+01 0.445E+02 0.344E+02   0.469E+00 0.142E+01 -.487E+00   0.207E-02 -.305E-02 0.191E-03
   0.398E+02 0.426E+02 0.329E+02   -.409E+02 -.418E+02 -.343E+02   -.122E+01 -.151E+01 0.170E+01   -.498E-03 0.773E-04 -.468E-05
   -.434E+02 -.205E+02 0.626E+01   0.419E+02 0.204E+02 -.678E+01   0.956E+00 0.120E+01 0.266E+00   0.437E-02 -.241E-02 0.876E-03
 -----------------------------------------------------------------------------------------------
   0.257E+01 0.336E+01 -.221E+01   0.426E-13 0.107E-13 0.870E-13   -.257E+01 -.336E+01 0.222E+01   0.451E-02 -.598E-04 -.129E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.09846      2.34892      0.93680         1.640616      0.738907     -0.787275
      1.77657      4.68346      1.68234         0.238275     -1.505484     -0.512738
      4.99568      1.21079      2.39004         0.548431     -0.848985     -1.089069
      2.32746      0.33496      2.53803         0.183499      0.772665      0.942585
      3.50385      0.13328      0.41313         1.214692     -0.013066     -1.162398
      3.44526      2.98255      3.06887        -1.523727      1.225624     -2.034942
      5.09649      4.60476      1.94910         0.660026      0.643578     -1.336154
      0.24404      3.13880      3.33789         0.016744      0.482134      0.771395
      0.20990      0.12542      0.34040        -0.347332     -0.736794      0.369143
      2.45142      1.56046      4.96644        -0.998504     -0.442676      1.062270
      2.10904      4.73350      4.96395        -0.905761      1.319026      0.441561
      0.14463      0.02685      3.71425         0.393133     -2.081980      0.763160
      5.44504      1.82847      5.18672         0.601975     -1.003914      2.287983
      4.36260      5.51750      4.41374         0.973915      1.142395      0.208576
      3.84101      3.50862      6.38981        -2.245314     -0.743341      0.332805
      6.28007      4.19636      5.89505        -0.451725      1.051875     -0.247423
 -----------------------------------------------------------------------------------
    total drift:                               -0.001057     -0.000038      0.009478


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.50355929 eV

  energy  without entropy=     -176.50805612  energy(sigma->0) =     -176.50505824
 
 d Force = 0.1872751E-01[ 0.104E-01, 0.271E-01]  d Energy = 0.1875854E-01-0.310E-04
 d Force = 0.1976860E+01[ 0.191E+01, 0.205E+01]  d Ewald  = 0.1976930E+01-0.700E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9947

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.503559  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.758539 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.986
     LOOP+:  cpu time    3.35: real time    3.36


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.27: 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  :  1616
 total energy-change (2. order) :-0.1754207E-01  (-0.2566166E-04)
 number of electron     112.0000006 magnetization 
 augmentation part       25.2469732 magnetization 

 Broyden mixing:
  rms(total) = 0.22715E-02    rms(broyden)= 0.22683E-02
  rms(prec ) = 0.24077E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6524.02703411
  -Hartree energ DENC   =      -954.52570402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.15917213
  PAW double counting   =     15377.37289294   -14524.89334459
  entropy T*S    EENTRO =         0.00454463
  eigenvalues    EBANDS =      -259.62441690
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.52110373 eV

  energy without entropy =     -176.52564836  energy(sigma->0) =     -176.52261860


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




----------------------------------------- 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) :-0.1167692E-03  (-0.1601876E-03)
 number of electron     112.0000006 magnetization 
 augmentation part       25.2469789 magnetization 

 Broyden mixing:
  rms(total) = 0.15265E-02    rms(broyden)= 0.15242E-02
  rms(prec ) = 0.18232E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4886
  1.4886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6524.02703411
  -Hartree energ DENC   =      -954.53456515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.15873180
  PAW double counting   =     15377.77722741   -14525.29694664
  entropy T*S    EENTRO =         0.00449686
  eigenvalues    EBANDS =      -259.61679753
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.52122050 eV

  energy without entropy =     -176.52571735  energy(sigma->0) =     -176.52271945


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




----------------------------------------- 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    0.29: 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  :   727
 total energy-change (2. order) : 0.3162231E-06  (-0.3164126E-05)
 number of electron     112.0000006 magnetization 
 augmentation part       25.2469789 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6524.02703411
  -Hartree energ DENC   =      -954.52742701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.15914248
  PAW double counting   =     15377.88821198   -14525.40830552
  entropy T*S    EENTRO =         0.00449686
  eigenvalues    EBANDS =      -259.62315036
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.52122018 eV

  energy without entropy =     -176.52571704  energy(sigma->0) =     -176.52271913


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




 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 -36.6530       2 -36.8095       3 -36.4054       4 -36.2968       5 -34.2307
       6 -33.8226       7 -33.8319       8 -33.8247       9 -34.6968      10 -35.1656
      11 -34.5403      12 -34.4575      13 -38.6300      14 -38.6999      15 -38.7636
      16 -38.4212
 
 
 
 E-fermi :   6.5078     XC(G=0): -12.6501     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8712      2.00000
      2     -24.7138      2.00000
      3     -24.6296      2.00000
      4     -24.5410      2.00000
      5     -24.5146      2.00000
      6     -24.3341      2.00000
      7     -24.2893      2.00000
      8     -24.1840      2.00000
      9     -24.1419      2.00000
     10     -24.1057      2.00000
     11     -23.7161      2.00000
     12     -23.6644      2.00000
     13      -1.4238      2.00000
     14       1.2524      2.00000
     15       1.4128      2.00000
     16       1.5426      2.00000
     17       1.8195      2.00000
     18       1.8621      2.00000
     19       1.9687      2.00000
     20       2.0956      2.00000
     21       2.2425      2.00000
     22       2.3561      2.00000
     23       2.4789      2.00000
     24       2.5900      2.00000
     25       2.6507      2.00000
     26       2.8159      2.00000
     27       2.9379      2.00000
     28       3.1458      2.00000
     29       3.2783      2.00000
     30       3.3226      2.00000
     31       3.3928      2.00000
     32       3.5687      2.00000
     33       3.6411      2.00000
     34       3.6582      2.00000
     35       3.8013      2.00000
     36       3.9037      2.00000
     37       3.9280      2.00000
     38       4.1028      2.00000
     39       4.2340      2.00000
     40       4.3884      2.00000
     41       4.3926      2.00000
     42       4.5740      2.00000
     43       4.6973      2.00000
     44       4.8150      2.00000
     45       4.8935      2.00000
     46       4.9851      2.00000
     47       5.2091      2.00000
     48       5.3012      2.00000
     49       5.3713      2.00000
     50       5.4445      2.00000
     51       5.5727      2.00000
     52       5.7094      2.00000
     53       5.7625      2.00000
     54       5.9881      2.00000
     55       6.0236      2.00000
     56       6.1869      2.00000
     57       6.5731     -0.00000
     58       6.9176     -0.00000
     59       7.1285     -0.00000
     60       7.2507     -0.00000
     61       7.4020     -0.00000
     62       7.4994     -0.00000
     63       7.6044     -0.00000
     64       7.7304     -0.00000
     65       7.8658     -0.00000
     66       7.9040     -0.00000
     67       8.1367     -0.00000
     68       8.2114     -0.00000
     69       8.3586     -0.00000
     70       8.4201     -0.00000
     71       8.6068     -0.00000
     72       8.7418      0.00000
     73       8.8493      0.00000
     74       9.0318      0.00000
     75       9.1799      0.00000
     76       9.2542      0.00000
     77       9.4475      0.00000
     78       9.5274      0.00000
     79       9.6304      0.00000
     80       9.6829      0.00000
     81       9.7790      0.00000
     82       9.9119      0.00000
     83      10.1018      0.00000
     84      10.1298      0.00000
     85      10.2794      0.00000
     86      10.3576      0.00000
     87      10.4023      0.00000
     88      10.5712      0.00000
     89      10.6607      0.00000
     90      10.7837      0.00000
     91      10.8702      0.00000
     92      10.9541      0.00000
     93      11.1888      0.00000
     94      11.2289      0.00000
     95      11.4818      0.00000
     96      11.5326      0.00000
     97      11.5790      0.00000
     98      11.7150      0.00000
     99      11.7896      0.00000
    100      11.9859      0.00000
    101      12.2462      0.00000
    102      12.3127      0.00000
    103      12.6057      0.00000
    104      12.6335      0.00000
    105      13.1892      0.00000
    106      15.1044      0.00000
    107      15.2128      0.00000
    108      15.6183      0.00000
    109      16.0804      0.00000
    110      16.1253      0.00000
    111      16.5350      0.00000
    112      16.7291      0.00000
    113      17.1344      0.00000
    114      17.3809      0.00000
    115      17.8384      0.00000
    116      17.9167      0.00000
    117      18.0847      0.00000
    118      18.2932      0.00000
    119      18.8840      0.00000
    120      19.1181      0.00000
    121      19.3187      0.00000
    122      19.6574      0.00000
    123      19.8179      0.00000
    124      19.8661      0.00000
    125      19.9824      0.00000
    126      20.2806      0.00000
    127      20.3096      0.00000
    128      20.4696      0.00000
    129      20.5409      0.00000
    130      20.5709      0.00000
    131      20.6591      0.00000
    132      21.1001      0.00000
    133      21.1793      0.00000
    134      21.5012      0.00000
    135      21.6718      0.00000
    136      21.7640      0.00000
    137      22.0000      0.00000
    138      22.2225      0.00000
    139      22.4939      0.00000
    140      22.5197      0.00000
    141      22.7368      0.00000
    142      22.9253      0.00000
    143      22.9422      0.00000
    144      23.0677      0.00000
    145      23.2042      0.00000
    146      23.4261      0.00000
    147      23.7937      0.00000
    148      24.1452      0.00000
    149      24.2957      0.00000
    150      24.4507      0.00000
    151      24.6005      0.00000
    152      24.8013      0.00000
    153      24.9982      0.00000
    154      25.1104      0.00000
    155      25.4510      0.00000
    156      25.6850      0.00000
    157      25.6985      0.00000
    158      25.9847      0.00000
    159      26.0137      0.00000
    160      26.0480      0.00000
    161      26.5281      0.00000
    162      26.6594      0.00000
    163      26.8137      0.00000
    164      27.0768      0.00000
    165      27.5231      0.00000
    166      27.6179      0.00000
    167      27.8169      0.00000
    168      28.0884      0.00000
    169      28.1837      0.00000
    170      28.4051      0.00000
    171      28.4828      0.00000
    172      28.8058      0.00000
    173      28.8637      0.00000
    174      29.0429      0.00000
    175      29.3044      0.00000
    176      29.5196      0.00000
    177      29.5885      0.00000
    178      29.8577      0.00000
    179      29.9704      0.00000
    180      30.2762      0.00000
    181      30.4201      0.00000
    182      30.6449      0.00000
    183      30.9359      0.00000
    184      31.2749      0.00000
    185      31.3201      0.00000
    186      31.4655      0.00000
    187      31.6504      0.00000
    188      31.7816      0.00000
    189      31.8180      0.00000
    190      32.2192      0.00000
    191      32.3090      0.00000
    192      32.6925      0.00000
    193      32.7329      0.00000
    194      32.8184      0.00000
    195      33.0320      0.00000
    196      33.1403      0.00000
    197      33.2333      0.00000
    198      33.5883      0.00000
    199      33.7309      0.00000
    200      33.7712      0.00000
    201      33.8683      0.00000
    202      34.0277      0.00000
    203      34.1459      0.00000
    204      34.2041      0.00000
    205      34.3799      0.00000
    206      34.4097      0.00000
    207      34.5891      0.00000
    208      34.7893      0.00000
    209      34.8004      0.00000
    210      35.0119      0.00000
    211      35.0809      0.00000
    212      35.3115      0.00000
    213      35.3686      0.00000
    214      35.5245      0.00000
    215      35.6590      0.00000
    216      35.8708      0.00000
    217      35.9459      0.00000
    218      36.0431      0.00000
    219      36.3186      0.00000
    220      36.4476      0.00000
    221      36.5782      0.00000
    222      36.6692      0.00000
    223      36.8230      0.00000
    224      36.9320      0.00000
    225      37.0808      0.00000
    226      37.3323      0.00000
    227      37.4674      0.00000
    228      37.6108      0.00000
    229      37.8325      0.00000
    230      37.9973      0.00000
    231      38.0631      0.00000
    232      38.2708      0.00000
    233      38.4453      0.00000
    234      38.5955      0.00000
    235      38.6629      0.00000
    236      38.8094      0.00000
    237      38.8765      0.00000
    238      39.0255      0.00000
    239      39.1137      0.00000
    240      39.2443      0.00000
    241      39.3122      0.00000
    242      39.3596      0.00000
    243      39.3784      0.00000
    244      39.5894      0.00000
    245      39.7681      0.00000
    246      39.8540      0.00000
    247      40.1505      0.00000
    248      40.3490      0.00000
    249      40.4328      0.00000
    250      40.6073      0.00000
    251      40.8460      0.00000
    252      40.9990      0.00000
    253      41.0631      0.00000
    254      41.1570      0.00000
    255      41.2357      0.00000
    256      41.4890      0.00000
    257      41.5264      0.00000
    258      41.6426      0.00000
    259      41.6659      0.00000
    260      41.7176      0.00000
    261      41.7403      0.00000
    262      41.7728      0.00000
    263      41.7832      0.00000
    264      41.8151      0.00000
    265      41.8271      0.00000
    266      41.8532      0.00000
    267      41.8626      0.00000
    268      41.8869      0.00000
    269      41.9205      0.00000
    270      41.9579      0.00000
    271      42.0004      0.00000
    272      42.0125      0.00000
    273      42.0279      0.00000
    274      42.0454      0.00000
    275      42.0662      0.00000
    276      42.0899      0.00000
    277      42.1432      0.00000
    278      42.1761      0.00000
    279      42.1944      0.00000
    280      42.2494      0.00000
    281      42.2962      0.00000
    282      42.3141      0.00000
    283      42.3743      0.00000
    284      42.3772      0.00000
    285      42.3987      0.00000
    286      42.4862      0.00000
    287      42.5251      0.00000
    288      42.5375      0.00000
    289      42.5424      0.00000
    290      42.6751      0.00000
    291      42.7325      0.00000
    292      43.0099      0.00000
    293      43.1508      0.00000
    294      43.2383      0.00000
    295      43.4052      0.00000
    296      43.6068      0.00000
    297      43.6628      0.00000
    298      43.7511      0.00000
    299      44.0806      0.00000
    300      44.1326      0.00000
    301      44.3526      0.00000
    302      44.6701      0.00000
    303      44.8339      0.00000
    304      44.9465      0.00000
    305      45.2427      0.00000
    306      45.3615      0.00000
    307      45.5271      0.00000
    308      45.5812      0.00000
    309      45.7662      0.00000
    310      45.8612      0.00000
    311      46.0452      0.00000
    312      46.1704      0.00000
    313      46.2045      0.00000
    314      46.4099      0.00000
    315      46.5076      0.00000
    316      46.7139      0.00000
    317      46.8459      0.00000
    318      46.9275      0.00000
    319      47.0622      0.00000
    320      47.1567      0.00000
    321      47.2690      0.00000
    322      47.2803      0.00000
    323      47.3878      0.00000
    324      47.4206      0.00000
    325      47.4705      0.00000
    326      47.5122      0.00000
    327      47.5570      0.00000
    328      47.6106      0.00000
    329      47.6401      0.00000
    330      47.7816      0.00000
    331      47.8101      0.00000
    332      47.8548      0.00000
    333      47.8694      0.00000
    334      47.9590      0.00000
    335      48.0549      0.00000
    336      48.2871      0.00000
    337      48.4060      0.00000
    338      48.5468      0.00000
    339      48.6636      0.00000
    340      48.7836      0.00000
    341      48.8571      0.00000
    342      49.1023      0.00000
    343      49.3329      0.00000
    344      49.4045      0.00000
    345      49.5798      0.00000
    346      49.6739      0.00000
    347      49.8213      0.00000
    348      49.9260      0.00000
    349      50.1178      0.00000
    350      50.3596      0.00000
    351      50.4849      0.00000
    352      50.7242      0.00000
    353      50.8877      0.00000
    354      51.1340      0.00000
    355      51.2256      0.00000
    356      51.3741      0.00000
    357      51.4174      0.00000
    358      51.6841      0.00000
    359      51.7622      0.00000
    360      51.9380      0.00000
    361      52.0503      0.00000
    362      52.1255      0.00000
    363      52.1765      0.00000
    364      52.4792      0.00000
    365      52.5766      0.00000
    366      52.6299      0.00000
    367      52.8579      0.00000
    368      52.9169      0.00000
    369      53.0266      0.00000
    370      53.1409      0.00000
    371      53.2859      0.00000
    372      53.4678      0.00000
    373      53.6646      0.00000
    374      53.8450      0.00000
    375      53.9843      0.00000
    376      54.0749      0.00000
    377      54.1614      0.00000
    378      54.4248      0.00000
    379      54.6093      0.00000
    380      54.6618      0.00000
    381      54.7783      0.00000
    382      54.8460      0.00000
    383      55.0389      0.00000
    384      55.2773      0.00000
    385      55.3514      0.00000
    386      55.4178      0.00000
    387      55.4994      0.00000
    388      55.7449      0.00000
    389      55.8500      0.00000
    390      55.9623      0.00000
    391      56.0690      0.00000
    392      56.1764      0.00000
    393      56.3105      0.00000
    394      56.5385      0.00000
    395      56.5982      0.00000
    396      56.8476      0.00000
    397      56.9340      0.00000
    398      57.0686      0.00000
    399      57.1901      0.00000
    400      57.2571      0.00000
    401      57.4411      0.00000
    402      57.5489      0.00000
    403      57.6671      0.00000
    404      57.7776      0.00000
    405      57.8830      0.00000
    406      57.9885      0.00000
    407      58.1533      0.00000
    408      58.3181      0.00000
    409      58.5850      0.00000
    410      58.6543      0.00000
    411      58.7575      0.00000
    412      58.8124      0.00000
    413      58.9012      0.00000
    414      59.2038      0.00000
    415      59.2838      0.00000
    416      59.5035      0.00000
    417      59.5619      0.00000
    418      59.6923      0.00000
    419      59.7114      0.00000
    420      59.9597      0.00000
    421      60.0795      0.00000
    422      60.2741      0.00000
    423      60.3766      0.00000
    424      60.5304      0.00000
    425      60.6089      0.00000
    426      60.7401      0.00000
    427      60.8885      0.00000
    428      61.1834      0.00000
    429      61.2604      0.00000
    430      61.3789      0.00000
    431      61.4187      0.00000
    432      61.6319      0.00000
    433      61.7580      0.00000
    434      61.7979      0.00000
    435      61.9700      0.00000
    436      62.0198      0.00000
    437      62.2088      0.00000
    438      62.3516      0.00000
    439      62.4264      0.00000
    440      62.7344      0.00000
    441      62.9743      0.00000
    442      62.9922      0.00000
    443      63.1926      0.00000
    444      63.2762      0.00000
    445      63.3636      0.00000
    446      63.6190      0.00000
    447      63.6365      0.00000
    448      63.8251      0.00000
    449      63.9125      0.00000
    450      64.0120      0.00000
    451      64.2578      0.00000
    452      64.3222      0.00000
    453      64.3979      0.00000
    454      64.4253      0.00000
    455      64.5268      0.00000
    456      64.5600      0.00000
    457      64.8204      0.00000
    458      64.8609      0.00000
    459      65.1422      0.00000
    460      65.1505      0.00000
    461      65.2455      0.00000
    462      65.3889      0.00000
    463      65.4188      0.00000
    464      65.5581      0.00000
    465      65.7702      0.00000
    466      65.8292      0.00000
    467      65.9747      0.00000
    468      66.3024      0.00000
    469      66.3654      0.00000
    470      66.4792      0.00000
    471      66.5906      0.00000
    472      66.9273      0.00000
    473      67.0820      0.00000
    474      67.2471      0.00000
    475      67.3984      0.00000
    476      67.4468      0.00000
    477      67.7113      0.00000
    478      67.9855      0.00000
    479      68.1251      0.00000
    480      68.3350      0.00000
    481      68.7971      0.00000
    482      68.8921      0.00000
    483      69.2050      0.00000
    484      69.2674      0.00000
    485      69.3568      0.00000
    486      69.7579      0.00000
    487      70.0594      0.00000
    488      70.0935      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
 -7.276   0.032   0.009  -0.016   0.004  -7.501   0.032   0.008
  0.032  -7.255   0.001  -0.018   0.011   0.032  -7.480   0.001
  0.009   0.001  -7.257   0.009   0.008   0.008   0.001  -7.482
 -0.016  -0.018   0.009  -7.257   0.021  -0.015  -0.018   0.009
  0.004   0.011   0.008   0.021  -7.281   0.004   0.011   0.008
 -7.501   0.032   0.008  -0.015   0.004  -7.716   0.032   0.008
  0.032  -7.480   0.001  -0.018   0.011   0.032  -7.695   0.001
  0.008   0.001  -7.482   0.009   0.008   0.008   0.001  -7.697
 -0.015  -0.018   0.009  -7.482   0.020  -0.015  -0.018   0.008
  0.004   0.011   0.008   0.020  -7.506   0.004   0.011   0.008
  0.010   0.008  -0.007  -0.017   0.001   0.010   0.008  -0.007
  0.020   0.016  -0.015  -0.034   0.002   0.020   0.016  -0.014
 -0.044  -0.006   0.010  -0.001   0.009  -0.044  -0.006   0.010
 -0.001   0.003   0.006  -0.039   0.003  -0.001   0.003   0.006
 -0.005  -0.001   0.020   0.000  -0.030  -0.005  -0.001   0.020
 -0.056  -0.007   0.012  -0.002   0.011  -0.057  -0.007   0.013
 -0.002   0.003   0.008  -0.050   0.004  -0.002   0.003   0.008
 -0.007  -0.002   0.026   0.002  -0.040  -0.007  -0.002   0.026
 total augmentation occupancy for first ion, spin component:           1
  1.556  -0.223   0.079   0.155   0.260  -2.520   0.258  -0.078  -0.219  -0.296   0.051  -0.012  -0.025  -0.018  -0.021   0.014
 -0.223   2.005   0.312   0.152  -0.034   0.262  -2.960  -0.318  -0.222   0.029  -0.060  -0.004  -0.028  -0.008  -0.023   0.005
  0.079   0.312   1.514   0.023   0.179  -0.063  -0.322  -2.278  -0.085  -0.366  -0.014   0.015   0.037   0.028  -0.012  -0.007
  0.155   0.152   0.023   1.476   0.100  -0.214  -0.208  -0.089  -2.266  -0.109  -0.142   0.011  -0.045   0.044   0.015   0.005
  0.260  -0.034   0.179   0.100   1.455  -0.306   0.023  -0.354  -0.098  -2.313   0.212  -0.006   0.055   0.011   0.013  -0.008
 -2.520   0.262  -0.063  -0.214  -0.306   4.387  -0.089  -0.036   0.211   0.322  -0.048   0.030  -0.011   0.031   0.009  -0.022
  0.258  -2.960  -0.322  -0.208   0.023  -0.089   4.847   0.398   0.147  -0.055   0.130   0.019   0.031   0.006   0.033  -0.010
 -0.078  -0.318  -2.278  -0.089  -0.354  -0.036   0.398   3.940   0.066   0.656   0.007  -0.022  -0.012   0.003   0.026   0.010
 -0.219  -0.222  -0.085  -2.266  -0.098   0.211   0.147   0.066   4.018   0.090   0.119  -0.032   0.032  -0.044  -0.053  -0.004
 -0.296   0.029  -0.366  -0.109  -2.313   0.322  -0.055   0.656   0.090   4.047  -0.371   0.005  -0.062  -0.035  -0.016   0.012
  0.051  -0.060  -0.014  -0.142   0.212  -0.048   0.130   0.007   0.119  -0.371   1.922  -0.075  -0.010   0.037   0.030  -0.000
 -0.012  -0.004   0.015   0.011  -0.006   0.030   0.019  -0.022  -0.032   0.005  -0.075   0.005  -0.002   0.000   0.002  -0.000
 -0.025  -0.028   0.037  -0.045   0.055  -0.011   0.031  -0.012   0.032  -0.062  -0.010  -0.002   0.300  -0.012  -0.003  -0.031
 -0.018  -0.008   0.028   0.044   0.011   0.031   0.006   0.003  -0.044  -0.035   0.037   0.000  -0.012   0.301   0.007   0.002
 -0.021  -0.023  -0.012   0.015   0.013   0.009   0.033   0.026  -0.053  -0.016   0.030   0.002  -0.003   0.007   0.229   0.001
  0.014   0.005  -0.007   0.005  -0.008  -0.022  -0.010   0.010  -0.004   0.012  -0.000  -0.000  -0.031   0.002   0.001   0.003
  0.002   0.001  -0.002   0.001  -0.003  -0.004   0.003   0.004  -0.011   0.007  -0.002   0.000   0.002  -0.033  -0.000  -0.000
  0.004   0.002  -0.002  -0.002   0.002  -0.005  -0.004   0.004   0.006  -0.006  -0.008  -0.000   0.001  -0.001  -0.027  -0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.517E+01 0.372E+02 0.734E+02   0.703E+01 -.370E+02 -.736E+02   -.222E+00 0.488E+00 -.749E+00   -.574E-02 0.337E-02 0.218E-02
   0.217E+02 -.278E+02 0.392E+02   -.220E+02 0.254E+02 -.412E+02   0.538E+00 0.924E+00 0.151E+01   -.749E-02 -.647E-02 0.620E-04
   -.405E+02 0.403E+02 0.248E+02   0.401E+02 -.414E+02 -.251E+02   0.934E+00 0.356E+00 -.685E+00   0.887E-02 0.314E-02 0.152E-02
   0.508E+02 -.395E+01 -.611E+02   -.489E+02 0.712E+01 0.629E+02   -.167E+01 -.235E+01 -.923E+00   -.654E-02 0.143E-02 0.750E-03
   0.274E+02 -.466E+02 0.990E+02   -.248E+02 0.452E+02 -.102E+03   -.127E+01 0.127E+01 0.255E+01   -.139E-02 -.309E-03 0.708E-02
   0.944E+02 0.497E+02 -.663E+02   -.976E+02 -.470E+02 0.653E+02   0.159E+01 -.152E+01 -.102E+01   0.163E-02 0.366E-02 -.636E-02
   -.498E+02 -.995E+02 0.696E+02   0.512E+02 0.102E+03 -.707E+02   -.659E+00 -.246E+01 -.147E+00   0.119E-01 -.672E-02 0.830E-03
   -.979E+02 0.456E+02 -.905E+02   0.989E+02 -.458E+02 0.920E+02   -.112E+01 0.767E+00 -.737E+00   -.392E-03 -.234E-02 -.625E-02
   -.218E+02 -.132E+02 0.348E+02   0.212E+02 0.135E+02 -.349E+02   0.289E+00 -.941E+00 0.328E+00   0.519E-03 0.166E-02 0.153E-02
   0.477E+02 0.202E+02 -.225E+02   -.471E+02 -.206E+02 0.237E+02   -.168E+01 0.497E-02 -.170E+00   -.520E-02 0.313E-02 -.973E-03
   0.327E+02 -.276E+02 -.173E+02   -.326E+02 0.279E+02 0.176E+02   -.957E+00 0.984E+00 0.211E+00   -.544E-02 -.267E-02 -.341E-03
   -.438E+02 0.241E+01 -.405E+02   0.437E+02 -.372E+01 0.421E+02   0.518E+00 -.767E+00 -.870E+00   -.106E-02 0.529E-03 -.146E-02
   -.138E+02 0.485E+02 -.526E+02   0.136E+02 -.485E+02 0.537E+02   0.882E+00 -.112E+01 0.113E+01   0.710E-02 0.374E-02 -.185E-03
   0.466E+01 -.435E+02 -.335E+02   -.426E+01 0.432E+02 0.342E+02   0.477E+00 0.137E+01 -.513E+00   0.610E-02 -.264E-02 -.277E-02
   0.400E+02 0.416E+02 0.342E+02   -.412E+02 -.409E+02 -.356E+02   -.116E+01 -.139E+01 0.169E+01   0.292E-02 -.484E-03 0.153E-02
   -.441E+02 -.203E+02 0.741E+01   0.428E+02 0.202E+02 -.798E+01   0.101E+01 0.112E+01 0.294E+00   0.303E-02 -.354E-02 0.174E-02
 -----------------------------------------------------------------------------------------------
   0.251E+01 0.327E+01 -.188E+01   0.284E-13 0.213E-13 0.320E-13   -.252E+01 -.326E+01 0.189E+01   0.879E-02 -.451E-02 -.111E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.09756      2.35146      0.94173         1.623368      0.655637     -0.886170
      1.77646      4.67819      1.67513         0.228842     -1.478084     -0.419162
      4.99174      1.20408      2.38059         0.611956     -0.752765     -1.021090
      2.32615      0.32726      2.54336         0.195007      0.810383      0.830361
      3.49580      0.14340      0.40553         1.281241     -0.184841     -0.945340
      3.44896      2.97989      3.06916        -1.551111      1.206203     -2.090054
      5.09111      4.61224      1.94450         0.716732      0.556942     -1.223749
      0.25094      3.13523      3.33245        -0.113450      0.603796      0.834783
      0.20984      0.12087      0.34659        -0.363420     -0.601705      0.250690
      2.45435      1.55963      4.96915        -1.035807     -0.335034      0.970082
      2.10947      4.73272      4.96313        -0.902745      1.288298      0.492041
      0.14690      0.03110      3.71306         0.367589     -2.079068      0.761338
      5.44740      1.83247      5.18708         0.657449     -1.129295      2.224083
      4.36812      5.52182      4.41409         0.877461      1.097871      0.232011
      3.84196      3.50360      6.39593        -2.336709     -0.656287      0.278161
      6.27042      4.19819      5.89347        -0.255023      1.000099     -0.280036
 -----------------------------------------------------------------------------------
    total drift:                                0.001378      0.002151      0.007949


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.52122018 eV

  energy  without entropy=     -176.52571704  energy(sigma->0) =     -176.52271913
 
 d Force = 0.1765196E-01[ 0.923E-02, 0.261E-01]  d Energy = 0.1766089E-01-0.892E-05
 d Force = 0.2124234E+01[ 0.205E+01, 0.220E+01]  d Ewald  = 0.2124304E+01-0.695E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9950

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.521220  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.776200 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.986
     LOOP+:  cpu time    3.32: real time    3.34


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


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

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1586426E-01  (-0.3232634E-04)
 number of electron     112.0000012 magnetization 
 augmentation part       25.2467909 magnetization 

 Broyden mixing:
  rms(total) = 0.18966E-02    rms(broyden)= 0.18930E-02
  rms(prec ) = 0.20899E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6526.25800478
  -Hartree energ DENC   =      -952.39070381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.17257648
  PAW double counting   =     15366.18104206   -14513.67663583
  entropy T*S    EENTRO =         0.00456970
  eigenvalues    EBANDS =      -259.55590608
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.53708475 eV

  energy without entropy =     -176.54165445  energy(sigma->0) =     -176.53860799


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




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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1721176E-03  (-0.2201021E-03)
 number of electron     112.0000012 magnetization 
 augmentation part       25.2467936 magnetization 

 Broyden mixing:
  rms(total) = 0.14448E-02    rms(broyden)= 0.14426E-02
  rms(prec ) = 0.18021E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0257
  1.0257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6526.25800478
  -Hartree energ DENC   =      -952.39276339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.17244176
  PAW double counting   =     15365.79882203   -14513.29403739
  entropy T*S    EENTRO =         0.00457003
  eigenvalues    EBANDS =      -259.55453209
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.53725687 eV

  energy without entropy =     -176.54182690  energy(sigma->0) =     -176.53878022


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




----------------------------------------- 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    0.30: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.61

 eigenvalue-minimisations  :   740
 total energy-change (2. order) : 0.2495364E-05  (-0.3926702E-05)
 number of electron     112.0000012 magnetization 
 augmentation part       25.2467936 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6526.25800478
  -Hartree energ DENC   =      -952.39384940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.17242644
  PAW double counting   =     15365.58334753   -14513.07844877
  entropy T*S    EENTRO =         0.00456986
  eigenvalues    EBANDS =      -259.55357284
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.53725438 eV

  energy without entropy =     -176.54182424  energy(sigma->0) =     -176.53877766


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




 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 -36.6570       2 -36.8015       3 -36.4022       4 -36.2953       5 -34.2202
       6 -33.8277       7 -33.8370       8 -33.8263       9 -34.6986      10 -35.1580
      11 -34.5573      12 -34.4532      13 -38.6263      14 -38.7082      15 -38.7643
      16 -38.4221
 
 
 
 E-fermi :   6.2564     XC(G=0): -12.6505     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8603      2.00000
      2     -24.7044      2.00000
      3     -24.6166      2.00000
      4     -24.5343      2.00000
      5     -24.5076      2.00000
      6     -24.3383      2.00000
      7     -24.2909      2.00000
      8     -24.1856      2.00000
      9     -24.1475      2.00000
     10     -24.1048      2.00000
     11     -23.7331      2.00000
     12     -23.6740      2.00000
     13      -1.4243      2.00000
     14       1.2544      2.00000
     15       1.4080      2.00000
     16       1.5443      2.00000
     17       1.8232      2.00000
     18       1.8652      2.00000
     19       1.9720      2.00000
     20       2.0910      2.00000
     21       2.2416      2.00000
     22       2.3519      2.00000
     23       2.4817      2.00000
     24       2.5904      2.00000
     25       2.6541      2.00000
     26       2.8242      2.00000
     27       2.9378      2.00000
     28       3.1498      2.00000
     29       3.2846      2.00000
     30       3.3258      2.00000
     31       3.3864      2.00000
     32       3.5591      2.00000
     33       3.6399      2.00000
     34       3.6539      2.00000
     35       3.8028      2.00000
     36       3.9021      2.00000
     37       3.9216      2.00000
     38       4.1046      2.00000
     39       4.2334      2.00000
     40       4.3894      2.00000
     41       4.4025      2.00000
     42       4.5755      2.00000
     43       4.7058      2.00000
     44       4.8006      2.00000
     45       4.8889      2.00000
     46       4.9797      2.00000
     47       5.2160      2.00000
     48       5.2890      2.00000
     49       5.3736      2.00000
     50       5.4572      2.00000
     51       5.5815      2.00000
     52       5.7029      2.00000
     53       5.7668      2.00000
     54       5.9855      2.00001
     55       6.0352      2.00042
     56       6.1912      1.99957
     57       6.5629     -0.00000
     58       6.9159     -0.00000
     59       7.1362     -0.00000
     60       7.2533     -0.00000
     61       7.3942     -0.00000
     62       7.5044     -0.00000
     63       7.6012     -0.00000
     64       7.7328     -0.00000
     65       7.8685     -0.00000
     66       7.8879     -0.00000
     67       8.1335     -0.00000
     68       8.2070     -0.00000
     69       8.3425     -0.00000
     70       8.4202      0.00000
     71       8.6181      0.00000
     72       8.7603      0.00000
     73       8.8633      0.00000
     74       9.0245      0.00000
     75       9.1638      0.00000
     76       9.2544      0.00000
     77       9.4416      0.00000
     78       9.5351      0.00000
     79       9.6385      0.00000
     80       9.6872      0.00000
     81       9.7826      0.00000
     82       9.9090      0.00000
     83      10.1012      0.00000
     84      10.1379      0.00000
     85      10.2731      0.00000
     86      10.3543      0.00000
     87      10.4158      0.00000
     88      10.5745      0.00000
     89      10.6515      0.00000
     90      10.7856      0.00000
     91      10.8544      0.00000
     92      10.9544      0.00000
     93      11.1836      0.00000
     94      11.2196      0.00000
     95      11.4884      0.00000
     96      11.5248      0.00000
     97      11.5825      0.00000
     98      11.7092      0.00000
     99      11.7991      0.00000
    100      11.9746      0.00000
    101      12.2376      0.00000
    102      12.3119      0.00000
    103      12.6027      0.00000
    104      12.6382      0.00000
    105      13.1905      0.00000
    106      15.1139      0.00000
    107      15.2184      0.00000
    108      15.6158      0.00000
    109      16.0808      0.00000
    110      16.1339      0.00000
    111      16.5386      0.00000
    112      16.7231      0.00000
    113      17.1366      0.00000
    114      17.3943      0.00000
    115      17.8327      0.00000
    116      17.9231      0.00000
    117      18.0896      0.00000
    118      18.2885      0.00000
    119      18.8804      0.00000
    120      19.1178      0.00000
    121      19.3131      0.00000
    122      19.6511      0.00000
    123      19.8281      0.00000
    124      19.8480      0.00000
    125      19.9821      0.00000
    126      20.2679      0.00000
    127      20.3063      0.00000
    128      20.4551      0.00000
    129      20.5283      0.00000
    130      20.5779      0.00000
    131      20.6662      0.00000
    132      21.1013      0.00000
    133      21.1754      0.00000
    134      21.5019      0.00000
    135      21.6776      0.00000
    136      21.7651      0.00000
    137      21.9859      0.00000
    138      22.2117      0.00000
    139      22.4861      0.00000
    140      22.5291      0.00000
    141      22.7300      0.00000
    142      22.9223      0.00000
    143      22.9401      0.00000
    144      23.0717      0.00000
    145      23.2063      0.00000
    146      23.4387      0.00000
    147      23.8027      0.00000
    148      24.1494      0.00000
    149      24.3077      0.00000
    150      24.4524      0.00000
    151      24.5958      0.00000
    152      24.7708      0.00000
    153      24.9976      0.00000
    154      25.1146      0.00000
    155      25.4543      0.00000
    156      25.6972      0.00000
    157      25.7041      0.00000
    158      25.9847      0.00000
    159      26.0112      0.00000
    160      26.0563      0.00000
    161      26.5103      0.00000
    162      26.6599      0.00000
    163      26.8323      0.00000
    164      27.0686      0.00000
    165      27.5154      0.00000
    166      27.6262      0.00000
    167      27.8161      0.00000
    168      28.0765      0.00000
    169      28.1894      0.00000
    170      28.3888      0.00000
    171      28.4895      0.00000
    172      28.8084      0.00000
    173      28.8692      0.00000
    174      29.0481      0.00000
    175      29.3092      0.00000
    176      29.5344      0.00000
    177      29.6034      0.00000
    178      29.8618      0.00000
    179      29.9684      0.00000
    180      30.2524      0.00000
    181      30.4253      0.00000
    182      30.6329      0.00000
    183      30.9355      0.00000
    184      31.2664      0.00000
    185      31.3107      0.00000
    186      31.4721      0.00000
    187      31.6442      0.00000
    188      31.7677      0.00000
    189      31.8281      0.00000
    190      32.2309      0.00000
    191      32.3056      0.00000
    192      32.7010      0.00000
    193      32.7238      0.00000
    194      32.8150      0.00000
    195      33.0377      0.00000
    196      33.1396      0.00000
    197      33.2306      0.00000
    198      33.5840      0.00000
    199      33.7239      0.00000
    200      33.7569      0.00000
    201      33.8709      0.00000
    202      34.0302      0.00000
    203      34.1240      0.00000
    204      34.2004      0.00000
    205      34.3699      0.00000
    206      34.4252      0.00000
    207      34.5929      0.00000
    208      34.7872      0.00000
    209      34.7992      0.00000
    210      35.0110      0.00000
    211      35.0830      0.00000
    212      35.3200      0.00000
    213      35.3567      0.00000
    214      35.5323      0.00000
    215      35.6361      0.00000
    216      35.8598      0.00000
    217      35.9468      0.00000
    218      36.0540      0.00000
    219      36.3206      0.00000
    220      36.4644      0.00000
    221      36.5695      0.00000
    222      36.6878      0.00000
    223      36.8353      0.00000
    224      36.9327      0.00000
    225      37.0805      0.00000
    226      37.3316      0.00000
    227      37.4716      0.00000
    228      37.6095      0.00000
    229      37.8408      0.00000
    230      37.9852      0.00000
    231      38.0586      0.00000
    232      38.2620      0.00000
    233      38.4420      0.00000
    234      38.5948      0.00000
    235      38.6538      0.00000
    236      38.7941      0.00000
    237      38.8672      0.00000
    238      39.0299      0.00000
    239      39.0966      0.00000
    240      39.2507      0.00000
    241      39.3327      0.00000
    242      39.3691      0.00000
    243      39.3783      0.00000
    244      39.5836      0.00000
    245      39.7618      0.00000
    246      39.8546      0.00000
    247      40.1518      0.00000
    248      40.3631      0.00000
    249      40.4276      0.00000
    250      40.6218      0.00000
    251      40.8377      0.00000
    252      40.9871      0.00000
    253      41.0644      0.00000
    254      41.1511      0.00000
    255      41.2403      0.00000
    256      41.4945      0.00000
    257      41.5317      0.00000
    258      41.6326      0.00000
    259      41.6646      0.00000
    260      41.7200      0.00000
    261      41.7383      0.00000
    262      41.7735      0.00000
    263      41.7804      0.00000
    264      41.8193      0.00000
    265      41.8288      0.00000
    266      41.8574      0.00000
    267      41.8619      0.00000
    268      41.8863      0.00000
    269      41.9233      0.00000
    270      41.9591      0.00000
    271      42.0064      0.00000
    272      42.0133      0.00000
    273      42.0270      0.00000
    274      42.0436      0.00000
    275      42.0651      0.00000
    276      42.0885      0.00000
    277      42.1389      0.00000
    278      42.1784      0.00000
    279      42.1934      0.00000
    280      42.2457      0.00000
    281      42.2924      0.00000
    282      42.3086      0.00000
    283      42.3733      0.00000
    284      42.3762      0.00000
    285      42.3950      0.00000
    286      42.4828      0.00000
    287      42.5203      0.00000
    288      42.5301      0.00000
    289      42.5401      0.00000
    290      42.6841      0.00000
    291      42.7352      0.00000
    292      42.9975      0.00000
    293      43.1544      0.00000
    294      43.2296      0.00000
    295      43.3903      0.00000
    296      43.5965      0.00000
    297      43.6746      0.00000
    298      43.7627      0.00000
    299      44.0792      0.00000
    300      44.1252      0.00000
    301      44.3637      0.00000
    302      44.6808      0.00000
    303      44.8499      0.00000
    304      44.9255      0.00000
    305      45.2486      0.00000
    306      45.3760      0.00000
    307      45.5340      0.00000
    308      45.5971      0.00000
    309      45.7863      0.00000
    310      45.8587      0.00000
    311      46.0548      0.00000
    312      46.1842      0.00000
    313      46.1931      0.00000
    314      46.4108      0.00000
    315      46.5172      0.00000
    316      46.7062      0.00000
    317      46.8674      0.00000
    318      46.9098      0.00000
    319      47.0584      0.00000
    320      47.1635      0.00000
    321      47.2747      0.00000
    322      47.2845      0.00000
    323      47.3868      0.00000
    324      47.4276      0.00000
    325      47.4684      0.00000
    326      47.5279      0.00000
    327      47.5549      0.00000
    328      47.5993      0.00000
    329      47.6523      0.00000
    330      47.7825      0.00000
    331      47.8060      0.00000
    332      47.8592      0.00000
    333      47.8869      0.00000
    334      47.9612      0.00000
    335      48.0535      0.00000
    336      48.2866      0.00000
    337      48.4033      0.00000
    338      48.5210      0.00000
    339      48.6512      0.00000
    340      48.7943      0.00000
    341      48.8515      0.00000
    342      49.0566      0.00000
    343      49.3325      0.00000
    344      49.3926      0.00000
    345      49.5751      0.00000
    346      49.6904      0.00000
    347      49.8269      0.00000
    348      49.9266      0.00000
    349      50.1268      0.00000
    350      50.3448      0.00000
    351      50.4749      0.00000
    352      50.7171      0.00000
    353      50.8819      0.00000
    354      51.1172      0.00000
    355      51.2327      0.00000
    356      51.3733      0.00000
    357      51.4065      0.00000
    358      51.7040      0.00000
    359      51.7484      0.00000
    360      51.9365      0.00000
    361      52.0606      0.00000
    362      52.1231      0.00000
    363      52.1754      0.00000
    364      52.4765      0.00000
    365      52.5526      0.00000
    366      52.6669      0.00000
    367      52.8489      0.00000
    368      52.8949      0.00000
    369      53.0159      0.00000
    370      53.1143      0.00000
    371      53.2825      0.00000
    372      53.4769      0.00000
    373      53.6701      0.00000
    374      53.8270      0.00000
    375      53.9350      0.00000
    376      54.0536      0.00000
    377      54.1561      0.00000
    378      54.4278      0.00000
    379      54.6180      0.00000
    380      54.6808      0.00000
    381      54.7734      0.00000
    382      54.8552      0.00000
    383      55.0569      0.00000
    384      55.2651      0.00000
    385      55.3744      0.00000
    386      55.4208      0.00000
    387      55.4913      0.00000
    388      55.7667      0.00000
    389      55.8649      0.00000
    390      55.9794      0.00000
    391      56.0526      0.00000
    392      56.1942      0.00000
    393      56.3448      0.00000
    394      56.5386      0.00000
    395      56.5896      0.00000
    396      56.8415      0.00000
    397      56.9474      0.00000
    398      57.0720      0.00000
    399      57.1670      0.00000
    400      57.2450      0.00000
    401      57.4541      0.00000
    402      57.5473      0.00000
    403      57.6603      0.00000
    404      57.7959      0.00000
    405      57.8701      0.00000
    406      57.9879      0.00000
    407      58.1342      0.00000
    408      58.3140      0.00000
    409      58.5985      0.00000
    410      58.6566      0.00000
    411      58.7645      0.00000
    412      58.8003      0.00000
    413      58.8935      0.00000
    414      59.1840      0.00000
    415      59.2769      0.00000
    416      59.5006      0.00000
    417      59.5523      0.00000
    418      59.7001      0.00000
    419      59.7100      0.00000
    420      59.9619      0.00000
    421      60.0930      0.00000
    422      60.2577      0.00000
    423      60.3971      0.00000
    424      60.5372      0.00000
    425      60.6141      0.00000
    426      60.7336      0.00000
    427      60.8873      0.00000
    428      61.1711      0.00000
    429      61.2381      0.00000
    430      61.3820      0.00000
    431      61.4182      0.00000
    432      61.6165      0.00000
    433      61.7546      0.00000
    434      61.8026      0.00000
    435      61.9883      0.00000
    436      62.0319      0.00000
    437      62.2074      0.00000
    438      62.3435      0.00000
    439      62.4402      0.00000
    440      62.7476      0.00000
    441      62.9726      0.00000
    442      62.9828      0.00000
    443      63.1975      0.00000
    444      63.2738      0.00000
    445      63.3708      0.00000
    446      63.6046      0.00000
    447      63.6469      0.00000
    448      63.8249      0.00000
    449      63.9070      0.00000
    450      64.0151      0.00000
    451      64.2682      0.00000
    452      64.3224      0.00000
    453      64.4186      0.00000
    454      64.4336      0.00000
    455      64.5285      0.00000
    456      64.5516      0.00000
    457      64.8305      0.00000
    458      64.8535      0.00000
    459      65.1337      0.00000
    460      65.1458      0.00000
    461      65.2413      0.00000
    462      65.3802      0.00000
    463      65.4198      0.00000
    464      65.5511      0.00000
    465      65.7672      0.00000
    466      65.8237      0.00000
    467      65.9725      0.00000
    468      66.3087      0.00000
    469      66.3669      0.00000
    470      66.4887      0.00000
    471      66.5897      0.00000
    472      66.9424      0.00000
    473      67.0963      0.00000
    474      67.2450      0.00000
    475      67.3937      0.00000
    476      67.4421      0.00000
    477      67.7129      0.00000
    478      67.9591      0.00000
    479      68.1375      0.00000
    480      68.3385      0.00000
    481      68.7748      0.00000
    482      68.8850      0.00000
    483      69.2132      0.00000
    484      69.2679      0.00000
    485      69.3536      0.00000
    486      69.7238      0.00000
    487      70.0639      0.00000
    488      70.1691      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
 -7.277   0.032   0.009  -0.015   0.004  -7.502   0.032   0.009
  0.032  -7.257   0.002  -0.018   0.010   0.032  -7.482   0.002
  0.009   0.002  -7.258   0.009   0.007   0.009   0.002  -7.483
 -0.015  -0.018   0.009  -7.257   0.021  -0.015  -0.018   0.009
  0.004   0.010   0.007   0.021  -7.282   0.004   0.010   0.007
 -7.502   0.032   0.009  -0.015   0.004  -7.716   0.032   0.009
  0.032  -7.482   0.002  -0.018   0.010   0.032  -7.697   0.002
  0.009   0.002  -7.483   0.009   0.007   0.009   0.002  -7.698
 -0.015  -0.018   0.009  -7.482   0.020  -0.015  -0.018   0.009
  0.004   0.010   0.007   0.020  -7.507   0.004   0.010   0.007
  0.010   0.008  -0.007  -0.017  -0.000   0.011   0.008  -0.007
  0.021   0.015  -0.014  -0.035   0.000   0.021   0.016  -0.014
 -0.043  -0.005   0.008  -0.001   0.006  -0.043  -0.005   0.009
 -0.001   0.006   0.008  -0.038   0.003  -0.001   0.006   0.008
 -0.003  -0.001   0.019   0.002  -0.030  -0.003  -0.001   0.019
 -0.054  -0.005   0.010  -0.001   0.008  -0.055  -0.005   0.011
 -0.001   0.006   0.010  -0.050   0.004  -0.001   0.006   0.011
 -0.004  -0.001   0.025   0.003  -0.039  -0.004  -0.001   0.025
 total augmentation occupancy for first ion, spin component:           1
  1.564  -0.224   0.074   0.157   0.261  -2.531   0.260  -0.071  -0.225  -0.297   0.050  -0.013  -0.023  -0.019  -0.024   0.013
 -0.224   2.023   0.322   0.145  -0.042   0.265  -2.979  -0.328  -0.219   0.038  -0.063  -0.003  -0.028  -0.011  -0.022   0.005
  0.074   0.322   1.528   0.016   0.179  -0.056  -0.332  -2.294  -0.077  -0.366  -0.014   0.016   0.035   0.023  -0.013  -0.006
  0.157   0.145   0.016   1.482   0.098  -0.219  -0.204  -0.081  -2.275  -0.106  -0.136   0.010  -0.047   0.041   0.013   0.005
  0.261  -0.042   0.179   0.098   1.461  -0.308   0.033  -0.354  -0.095  -2.320   0.213  -0.005   0.055   0.011   0.010  -0.007
 -2.531   0.265  -0.056  -0.219  -0.308   4.399  -0.095  -0.045   0.222   0.323  -0.045   0.031  -0.012   0.032   0.012  -0.021
  0.260  -2.979  -0.332  -0.204   0.033  -0.095   4.865   0.409   0.145  -0.066   0.138   0.018   0.032   0.010   0.034  -0.009
 -0.071  -0.328  -2.294  -0.081  -0.354  -0.045   0.409   3.960   0.059   0.655   0.009  -0.023  -0.011   0.009   0.024   0.008
 -0.225  -0.219  -0.077  -2.275  -0.095   0.222   0.145   0.059   4.029   0.084   0.115  -0.032   0.035  -0.041  -0.051  -0.004
 -0.297   0.038  -0.366  -0.106  -2.320   0.323  -0.066   0.655   0.084   4.054  -0.370   0.004  -0.063  -0.036  -0.012   0.011
  0.050  -0.063  -0.014  -0.136   0.213  -0.045   0.138   0.009   0.115  -0.370   1.918  -0.075  -0.010   0.040   0.030   0.000
 -0.013  -0.003   0.016   0.010  -0.005   0.031   0.018  -0.023  -0.032   0.004  -0.075   0.005  -0.002   0.000   0.002  -0.000
 -0.023  -0.028   0.035  -0.047   0.055  -0.012   0.032  -0.011   0.035  -0.063  -0.010  -0.002   0.301  -0.011  -0.003  -0.031
 -0.019  -0.011   0.023   0.041   0.011   0.032   0.010   0.009  -0.041  -0.036   0.040   0.000  -0.011   0.299   0.007   0.002
 -0.024  -0.022  -0.013   0.013   0.010   0.012   0.034   0.024  -0.051  -0.012   0.030   0.002  -0.003   0.007   0.230   0.001
  0.013   0.005  -0.006   0.005  -0.007  -0.021  -0.009   0.008  -0.004   0.011   0.000  -0.000  -0.031   0.002   0.001   0.003
  0.003   0.000  -0.002   0.001  -0.003  -0.004   0.004   0.004  -0.011   0.007  -0.002   0.000   0.002  -0.033  -0.000  -0.000
  0.004   0.002  -0.002  -0.002   0.002  -0.004  -0.004   0.004   0.006  -0.006  -0.007  -0.000   0.001  -0.001  -0.027  -0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.456E+01 0.376E+02 0.746E+02   0.638E+01 -.376E+02 -.748E+02   -.234E+00 0.544E+00 -.763E+00   0.332E-03 -.383E-02 0.106E-02
   0.214E+02 -.284E+02 0.393E+02   -.216E+02 0.261E+02 -.412E+02   0.474E+00 0.864E+00 0.160E+01   0.377E-02 0.471E-02 0.268E-04
   -.410E+02 0.384E+02 0.236E+02   0.407E+02 -.395E+02 -.239E+02   0.967E+00 0.434E+00 -.651E+00   -.365E-02 -.242E-02 -.114E-02
   0.502E+02 -.341E+01 -.611E+02   -.482E+02 0.655E+01 0.627E+02   -.177E+01 -.230E+01 -.923E+00   0.533E-02 0.496E-03 -.120E-02
   0.281E+02 -.445E+02 0.979E+02   -.255E+02 0.428E+02 -.101E+03   -.121E+01 0.127E+01 0.238E+01   0.577E-02 0.277E-02 0.401E-02
   0.923E+02 0.488E+02 -.677E+02   -.954E+02 -.462E+02 0.666E+02   0.153E+01 -.148E+01 -.103E+01   0.933E-02 -.807E-02 -.323E-04
   -.503E+02 -.979E+02 0.667E+02   0.517E+02 0.101E+03 -.675E+02   -.677E+00 -.246E+01 -.230E+00   -.774E-02 0.602E-02 -.231E-02
   -.946E+02 0.443E+02 -.907E+02   0.954E+02 -.443E+02 0.924E+02   -.101E+01 0.776E+00 -.757E+00   -.724E-02 -.683E-02 0.287E-02
   -.220E+02 -.137E+02 0.355E+02   0.213E+02 0.141E+02 -.356E+02   0.282E+00 -.883E+00 0.222E+00   -.326E-02 0.166E-03 0.692E-03
   0.484E+02 0.191E+02 -.211E+02   -.478E+02 -.194E+02 0.221E+02   -.167E+01 0.660E-01 -.151E+00   0.378E-02 -.264E-02 -.456E-04
   0.327E+02 -.270E+02 -.171E+02   -.326E+02 0.273E+02 0.174E+02   -.991E+00 0.949E+00 0.225E+00   0.273E-02 0.232E-02 0.380E-03
   -.433E+02 0.294E+01 -.407E+02   0.432E+02 -.422E+01 0.424E+02   0.504E+00 -.794E+00 -.881E+00   -.278E-02 0.241E-02 -.122E-02
   -.146E+02 0.483E+02 -.515E+02   0.144E+02 -.483E+02 0.526E+02   0.912E+00 -.120E+01 0.104E+01   -.469E-02 -.355E-02 -.950E-03
   0.441E+01 -.422E+02 -.332E+02   -.412E+01 0.419E+02 0.339E+02   0.483E+00 0.130E+01 -.540E+00   -.393E-03 0.408E-02 -.196E-03
   0.402E+02 0.407E+02 0.355E+02   -.415E+02 -.400E+02 -.369E+02   -.110E+01 -.127E+01 0.167E+01   0.179E-02 -.106E-02 0.107E-02
   -.448E+02 -.201E+02 0.858E+01   0.437E+02 0.200E+02 -.921E+01   0.105E+01 0.104E+01 0.322E+00   -.422E-02 0.183E-02 -.361E-04
 -----------------------------------------------------------------------------------------------
   0.245E+01 0.314E+01 -.154E+01   -.355E-13 -.107E-13 0.284E-13   -.245E+01 -.314E+01 0.154E+01   -.115E-02 -.358E-02 0.296E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.09733      2.35425      0.94628         1.588932      0.563553     -0.983012
      1.77644      4.67236      1.66779         0.221402     -1.431860     -0.321735
      4.98808      1.19709      2.37079         0.669858     -0.645839     -0.948951
      2.32492      0.31992      2.54899         0.205062      0.838063      0.713619
      3.48833      0.15338      0.39757         1.340828     -0.363816     -0.716395
      3.45199      2.97776      3.06856        -1.564640      1.173497     -2.132044
      5.08605      4.61992      1.93941         0.759819      0.467165     -1.108872
      0.25775      3.13193      3.32738        -0.237306      0.717365      0.895424
      0.20971      0.11622      0.35280        -0.368829     -0.464413      0.133741
      2.45706      1.55872      4.97204        -1.071243     -0.215692      0.863394
      2.10970      4.73223      4.96243        -0.893549      1.253605      0.537369
      0.14924      0.03489      3.71203         0.342508     -2.070639      0.756462
      5.44989      1.83622      5.18790         0.706708     -1.246522      2.147671
      4.37379      5.52634      4.41449         0.775883      1.052003      0.251447
      3.84241      3.49847      6.40208        -2.414056     -0.569869      0.226846
      6.26078      4.20023      5.89183        -0.060741      0.942914     -0.311079
 -----------------------------------------------------------------------------------
    total drift:                                0.000636     -0.000485      0.003883


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.53725438 eV

  energy  without entropy=     -176.54182424  energy(sigma->0) =     -176.53877766
 
 d Force = 0.1603878E-01[ 0.752E-02, 0.246E-01]  d Energy = 0.1603419E-01 0.459E-05
 d Force = 0.2230899E+01[ 0.215E+01, 0.231E+01]  d Ewald  = 0.2230971E+01-0.718E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9954

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.537254  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.792234 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.986
     LOOP+:  cpu time    3.31: real time    3.33


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: 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  :  1608
 total energy-change (2. order) :-0.1364878E-01  (-0.2197104E-04)
 number of electron     112.0000025 magnetization 
 augmentation part       25.2467632 magnetization 

 Broyden mixing:
  rms(total) = 0.18049E-02    rms(broyden)= 0.17998E-02
  rms(prec ) = 0.21223E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6528.55400793
  -Hartree energ DENC   =      -950.18209413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.18670039
  PAW double counting   =     15353.38701143   -14500.85570830
  entropy T*S    EENTRO =         0.00449727
  eigenvalues    EBANDS =      -259.49503406
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.55090565 eV

  energy without entropy =     -176.55540292  energy(sigma->0) =     -176.55240474


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2623634E-03  (-0.3105700E-03)
 number of electron     112.0000025 magnetization 
 augmentation part       25.2466216 magnetization 

 Broyden mixing:
  rms(total) = 0.14066E-02    rms(broyden)= 0.14036E-02
  rms(prec ) = 0.22107E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  0.7784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6528.55400793
  -Hartree energ DENC   =      -950.18423366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.18670605
  PAW double counting   =     15353.22217882   -14500.69071694
  entropy T*S    EENTRO =         0.00449726
  eigenvalues    EBANDS =      -259.49331000
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.55116802 eV

  energy without entropy =     -176.55566528  energy(sigma->0) =     -176.55266710


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




----------------------------------------- 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    0.32: 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    0.63

 eigenvalue-minimisations  :   807
 total energy-change (2. order) : 0.1865586E-05  (-0.5597039E-05)
 number of electron     112.0000025 magnetization 
 augmentation part       25.2466216 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6528.55400793
  -Hartree energ DENC   =      -950.18302609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.18669761
  PAW double counting   =     15353.16725715   -14500.63593065
  entropy T*S    EENTRO =         0.00449726
  eigenvalues    EBANDS =      -259.49438876
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.55116615 eV

  energy without entropy =     -176.55566342  energy(sigma->0) =     -176.55266524


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




 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 -36.6595       2 -36.7929       3 -36.4007       4 -36.2941       5 -34.2107
       6 -33.8331       7 -33.8421       8 -33.8287       9 -34.6995      10 -35.1502
      11 -34.5738      12 -34.4487      13 -38.6224      14 -38.7163      15 -38.7645
      16 -38.4218
 
 
 
 E-fermi :   6.4894     XC(G=0): -12.6508     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8502      2.00000
      2     -24.6957      2.00000
      3     -24.6046      2.00000
      4     -24.5287      2.00000
      5     -24.5015      2.00000
      6     -24.3428      2.00000
      7     -24.2929      2.00000
      8     -24.1877      2.00000
      9     -24.1528      2.00000
     10     -24.1043      2.00000
     11     -23.7509      2.00000
     12     -23.6832      2.00000
     13      -1.4248      2.00000
     14       1.2563      2.00000
     15       1.4035      2.00000
     16       1.5458      2.00000
     17       1.8268      2.00000
     18       1.8684      2.00000
     19       1.9754      2.00000
     20       2.0862      2.00000
     21       2.2411      2.00000
     22       2.3475      2.00000
     23       2.4846      2.00000
     24       2.5911      2.00000
     25       2.6570      2.00000
     26       2.8324      2.00000
     27       2.9389      2.00000
     28       3.1536      2.00000
     29       3.2909      2.00000
     30       3.3290      2.00000
     31       3.3797      2.00000
     32       3.5502      2.00000
     33       3.6366      2.00000
     34       3.6520      2.00000
     35       3.8041      2.00000
     36       3.8978      2.00000
     37       3.9176      2.00000
     38       4.1058      2.00000
     39       4.2331      2.00000
     40       4.3905      2.00000
     41       4.4125      2.00000
     42       4.5772      2.00000
     43       4.7147      2.00000
     44       4.7847      2.00000
     45       4.8856      2.00000
     46       4.9746      2.00000
     47       5.2220      2.00000
     48       5.2772      2.00000
     49       5.3731      2.00000
     50       5.4735      2.00000
     51       5.5898      2.00000
     52       5.6972      2.00000
     53       5.7713      2.00000
     54       5.9815      2.00000
     55       6.0466      2.00000
     56       6.1958      2.00000
     57       6.5547     -0.00000
     58       6.9146     -0.00000
     59       7.1463     -0.00000
     60       7.2547     -0.00000
     61       7.3851     -0.00000
     62       7.5093     -0.00000
     63       7.5977     -0.00000
     64       7.7358     -0.00000
     65       7.8680     -0.00000
     66       7.8743     -0.00000
     67       8.1280     -0.00000
     68       8.2019     -0.00000
     69       8.3283     -0.00000
     70       8.4196     -0.00000
     71       8.6281      0.00000
     72       8.7790      0.00000
     73       8.8758      0.00000
     74       9.0173      0.00000
     75       9.1481      0.00000
     76       9.2549      0.00000
     77       9.4353      0.00000
     78       9.5406      0.00000
     79       9.6460      0.00000
     80       9.6943      0.00000
     81       9.7854      0.00000
     82       9.9071      0.00000
     83      10.0986      0.00000
     84      10.1480      0.00000
     85      10.2667      0.00000
     86      10.3511      0.00000
     87      10.4294      0.00000
     88      10.5748      0.00000
     89      10.6453      0.00000
     90      10.7876      0.00000
     91      10.8393      0.00000
     92      10.9550      0.00000
     93      11.1770      0.00000
     94      11.2093      0.00000
     95      11.4938      0.00000
     96      11.5116      0.00000
     97      11.5909      0.00000
     98      11.7034      0.00000
     99      11.8115      0.00000
    100      11.9637      0.00000
    101      12.2292      0.00000
    102      12.3112      0.00000
    103      12.5997      0.00000
    104      12.6432      0.00000
    105      13.1923      0.00000
    106      15.1209      0.00000
    107      15.2242      0.00000
    108      15.6133      0.00000
    109      16.0822      0.00000
    110      16.1424      0.00000
    111      16.5418      0.00000
    112      16.7187      0.00000
    113      17.1379      0.00000
    114      17.4071      0.00000
    115      17.8267      0.00000
    116      17.9316      0.00000
    117      18.0947      0.00000
    118      18.2847      0.00000
    119      18.8778      0.00000
    120      19.1179      0.00000
    121      19.3083      0.00000
    122      19.6441      0.00000
    123      19.8266      0.00000
    124      19.8405      0.00000
    125      19.9795      0.00000
    126      20.2604      0.00000
    127      20.3043      0.00000
    128      20.4396      0.00000
    129      20.5174      0.00000
    130      20.5846      0.00000
    131      20.6733      0.00000
    132      21.0977      0.00000
    133      21.1758      0.00000
    134      21.4985      0.00000
    135      21.6835      0.00000
    136      21.7707      0.00000
    137      21.9741      0.00000
    138      22.2024      0.00000
    139      22.4796      0.00000
    140      22.5384      0.00000
    141      22.7218      0.00000
    142      22.9200      0.00000
    143      22.9385      0.00000
    144      23.0764      0.00000
    145      23.2114      0.00000
    146      23.4496      0.00000
    147      23.8097      0.00000
    148      24.1546      0.00000
    149      24.3182      0.00000
    150      24.4523      0.00000
    151      24.5914      0.00000
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    244      39.5765      0.00000
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    247      40.1529      0.00000
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    271      42.0087      0.00000
    272      42.0163      0.00000
    273      42.0271      0.00000
    274      42.0422      0.00000
    275      42.0636      0.00000
    276      42.0892      0.00000
    277      42.1351      0.00000
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    300      44.1168      0.00000
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    414      59.1605      0.00000
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    428      61.1565      0.00000
    429      61.2186      0.00000
    430      61.3804      0.00000
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    432      61.6007      0.00000
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    436      62.0635      0.00000
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    440      62.7595      0.00000
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    442      62.9900      0.00000
    443      63.2015      0.00000
    444      63.2728      0.00000
    445      63.3782      0.00000
    446      63.5816      0.00000
    447      63.6681      0.00000
    448      63.8234      0.00000
    449      63.9020      0.00000
    450      64.0178      0.00000
    451      64.2782      0.00000
    452      64.3196      0.00000
    453      64.4221      0.00000
    454      64.4603      0.00000
    455      64.5309      0.00000
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    459      65.1142      0.00000
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    468      66.3143      0.00000
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    473      67.1168      0.00000
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    477      67.7157      0.00000
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    479      68.1533      0.00000
    480      68.3415      0.00000
    481      68.7388      0.00000
    482      68.8714      0.00000
    483      69.2054      0.00000
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    485      69.3507      0.00000
    486      69.6967      0.00000
    487      69.9616      0.00000
    488      69.9963      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
 -7.278   0.033   0.010  -0.015   0.004  -7.502   0.033   0.010
  0.033  -7.259   0.002  -0.019   0.010   0.033  -7.483   0.002
  0.010   0.002  -7.259   0.010   0.006   0.010   0.002  -7.484
 -0.015  -0.019   0.010  -7.258   0.021  -0.015  -0.019   0.010
  0.004   0.010   0.006   0.021  -7.283   0.004   0.010   0.006
 -7.502   0.033   0.010  -0.015   0.004  -7.717   0.032   0.009
  0.033  -7.483   0.002  -0.019   0.010   0.032  -7.698   0.002
  0.010   0.002  -7.484   0.010   0.006   0.009   0.002  -7.699
 -0.015  -0.019   0.010  -7.483   0.021  -0.015  -0.019   0.009
  0.004   0.010   0.006   0.021  -7.508   0.004   0.010   0.006
  0.011   0.008  -0.007  -0.018  -0.001   0.011   0.008  -0.007
  0.022   0.015  -0.014  -0.036  -0.001   0.022   0.015  -0.014
 -0.041  -0.003   0.007  -0.001   0.003  -0.041  -0.003   0.007
 -0.001   0.008   0.009  -0.038   0.003  -0.001   0.008   0.010
 -0.001  -0.001   0.019   0.003  -0.029  -0.001  -0.001   0.019
 -0.052  -0.002   0.008  -0.001   0.004  -0.053  -0.002   0.008
 -0.001   0.010   0.013  -0.049   0.004  -0.001   0.010   0.013
 -0.001  -0.001   0.024   0.005  -0.038  -0.001  -0.001   0.024
 total augmentation occupancy for first ion, spin component:           1
  1.571  -0.224   0.070   0.160   0.262  -2.540   0.263  -0.063  -0.231  -0.299   0.049  -0.013  -0.020  -0.020  -0.027   0.012
 -0.224   2.040   0.333   0.139  -0.051   0.269  -2.998  -0.338  -0.215   0.046  -0.067  -0.003  -0.028  -0.014  -0.022   0.004
  0.070   0.333   1.542   0.009   0.178  -0.048  -0.342  -2.308  -0.069  -0.365  -0.015   0.016   0.033   0.018  -0.013  -0.005
  0.160   0.139   0.009   1.489   0.096  -0.225  -0.200  -0.073  -2.283  -0.103  -0.130   0.010  -0.049   0.038   0.011   0.005
  0.262  -0.051   0.178   0.096   1.468  -0.310   0.042  -0.353  -0.092  -2.326   0.213  -0.005   0.054   0.012   0.006  -0.006
 -2.540   0.269  -0.048  -0.225  -0.310   4.411  -0.102  -0.054   0.232   0.325  -0.042   0.031  -0.013   0.032   0.016  -0.020
  0.263  -2.998  -0.342  -0.200   0.042  -0.102   4.882   0.420   0.144  -0.077   0.146   0.018   0.034   0.013   0.034  -0.008
 -0.063  -0.338  -2.308  -0.073  -0.353  -0.054   0.420   3.980   0.053   0.653   0.010  -0.023  -0.009   0.015   0.022   0.007
 -0.231  -0.215  -0.069  -2.283  -0.092   0.232   0.144   0.053   4.040   0.079   0.112  -0.033   0.038  -0.038  -0.050  -0.004
 -0.299   0.046  -0.365  -0.103  -2.326   0.325  -0.077   0.653   0.079   4.061  -0.368   0.003  -0.063  -0.036  -0.008   0.009
  0.049  -0.067  -0.015  -0.130   0.213  -0.042   0.146   0.010   0.112  -0.368   1.916  -0.074  -0.009   0.043   0.030   0.001
 -0.013  -0.003   0.016   0.010  -0.005   0.031   0.018  -0.023  -0.033   0.003  -0.074   0.005  -0.002   0.000   0.002  -0.000
 -0.020  -0.028   0.033  -0.049   0.054  -0.013   0.034  -0.009   0.038  -0.063  -0.009  -0.002   0.302  -0.010  -0.001  -0.031
 -0.020  -0.014   0.018   0.038   0.012   0.032   0.013   0.015  -0.038  -0.036   0.043   0.000  -0.010   0.298   0.008   0.002
 -0.027  -0.022  -0.013   0.011   0.006   0.016   0.034   0.022  -0.050  -0.008   0.030   0.002  -0.001   0.008   0.232   0.001
  0.012   0.004  -0.005   0.005  -0.006  -0.020  -0.008   0.007  -0.004   0.009   0.001  -0.000  -0.031   0.002   0.001   0.003
  0.003   0.000  -0.002   0.001  -0.003  -0.003   0.005   0.004  -0.011   0.007  -0.002   0.000   0.002  -0.033  -0.000  -0.000
  0.004   0.002  -0.002  -0.002   0.003  -0.003  -0.004   0.004   0.007  -0.007  -0.007  -0.000   0.001  -0.001  -0.027  -0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.381E+01 0.382E+02 0.757E+02   0.560E+01 -.383E+02 -.760E+02   -.254E+00 0.599E+00 -.772E+00   -.113E-02 0.158E-02 0.838E-03
   0.211E+02 -.292E+02 0.394E+02   -.213E+02 0.271E+02 -.413E+02   0.409E+00 0.799E+00 0.169E+01   -.287E-02 -.449E-02 0.332E-03
   -.415E+02 0.364E+02 0.222E+02   0.412E+02 -.374E+02 -.225E+02   0.100E+01 0.514E+00 -.614E+00   0.268E-02 0.262E-02 0.535E-03
   0.495E+02 -.283E+01 -.609E+02   -.475E+02 0.594E+01 0.624E+02   -.187E+01 -.225E+01 -.915E+00   -.353E-02 0.182E-02 0.665E-03
   0.289E+02 -.423E+02 0.967E+02   -.264E+02 0.405E+02 -.994E+02   -.115E+01 0.127E+01 0.220E+01   -.292E-02 0.175E-03 -.223E-02
   0.900E+02 0.481E+02 -.692E+02   -.930E+02 -.455E+02 0.681E+02   0.148E+01 -.143E+01 -.103E+01   -.403E-02 0.250E-02 0.706E-05
   -.508E+02 -.962E+02 0.636E+02   0.523E+02 0.990E+02 -.643E+02   -.693E+00 -.246E+01 -.313E+00   0.627E-02 -.543E-02 0.391E-03
   -.912E+02 0.431E+02 -.911E+02   0.917E+02 -.430E+02 0.928E+02   -.889E+00 0.785E+00 -.780E+00   0.389E-02 -.921E-03 -.135E-02
   -.222E+02 -.143E+02 0.361E+02   0.216E+02 0.148E+02 -.362E+02   0.282E+00 -.824E+00 0.116E+00   0.135E-02 0.790E-03 -.403E-03
   0.491E+02 0.179E+02 -.196E+02   -.486E+02 -.181E+02 0.205E+02   -.165E+01 0.129E+00 -.135E+00   -.264E-02 0.197E-02 -.286E-03
   0.326E+02 -.264E+02 -.169E+02   -.324E+02 0.267E+02 0.172E+02   -.102E+01 0.910E+00 0.234E+00   -.284E-02 -.182E-02 -.267E-03
   -.428E+02 0.336E+01 -.409E+02   0.426E+02 -.460E+01 0.426E+02   0.492E+00 -.819E+00 -.893E+00   0.147E-02 -.855E-04 0.776E-03
   -.154E+02 0.479E+02 -.503E+02   0.152E+02 -.480E+02 0.514E+02   0.938E+00 -.126E+01 0.952E+00   0.325E-02 0.223E-02 0.120E-03
   0.419E+01 -.408E+02 -.327E+02   -.401E+01 0.405E+02 0.335E+02   0.489E+00 0.123E+01 -.569E+00   0.147E-02 -.189E-02 0.497E-03
   0.402E+02 0.399E+02 0.369E+02   -.417E+02 -.392E+02 -.384E+02   -.103E+01 -.114E+01 0.164E+01   -.235E-03 -.582E-03 -.403E-03
   -.454E+02 -.197E+02 0.976E+01   0.444E+02 0.197E+02 -.104E+02   0.110E+01 0.959E+00 0.350E+00   0.306E-02 -.170E-02 -.140E-03
 -----------------------------------------------------------------------------------------------
   0.236E+01 0.298E+01 -.115E+01   -.213E-13 -.639E-13 -.131E-12   -.237E+01 -.298E+01 0.116E+01   0.324E-02 -.324E-02 -.920E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.09773      2.35726      0.95042         1.539541      0.461208     -1.077458
      1.77650      4.66598      1.66035         0.216487     -1.366054     -0.220356
      4.98470      1.18988      2.36064         0.718850     -0.529908     -0.871237
      2.32379      0.31295      2.55488         0.214556      0.857751      0.593352
      3.48146      0.16317      0.38935         1.392662     -0.544988     -0.477401
      3.45435      2.97612      3.06708        -1.564747      1.127186     -2.158576
      5.08134      4.62775      1.93387         0.791618      0.377149     -0.993145
      0.26444      3.12894      3.32272        -0.356416      0.822259      0.955330
      0.20950      0.11149      0.35901        -0.365667     -0.326639      0.018074
      2.45952      1.55777      4.97512        -1.101812     -0.088087      0.745766
      2.10975      4.73200      4.96184        -0.877286      1.216004      0.576798
      0.15163      0.03821      3.71117         0.318532     -2.056891      0.748474
      5.45252      1.83968      5.18917         0.749819     -1.354555      2.059841
      4.37960      5.53106      4.41493         0.672030      1.008162      0.266411
      3.84236      3.49325      6.40825        -2.477329     -0.482879      0.178679
      6.25116      4.20245      5.89014         0.130677      0.881616     -0.338427
 -----------------------------------------------------------------------------------
    total drift:                                0.001515      0.001332      0.006126


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.55116615 eV

  energy  without entropy=     -176.55566342  energy(sigma->0) =     -176.55266524
 
 d Force = 0.1388192E-01[ 0.528E-02, 0.225E-01]  d Energy = 0.1391178E-01-0.299E-04
 d Force = 0.2295937E+01[ 0.221E+01, 0.238E+01]  d Ewald  = 0.2296003E+01-0.659E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9960

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.551166  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.806146 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.32: real time    0.32
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
     LOOP+:  cpu time    3.45: real time    3.46


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.36: 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  :  1672
 total energy-change (2. order) :-0.1087731E-01  (-0.1806422E-03)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2468181 magnetization 

 Broyden mixing:
  rms(total) = 0.20385E-02    rms(broyden)= 0.20340E-02
  rms(prec ) = 0.21428E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6530.87376335
  -Hartree energ DENC   =      -947.94105828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.20126913
  PAW double counting   =     15341.32889883   -14488.76992151
  entropy T*S    EENTRO =         0.00449799
  eigenvalues    EBANDS =      -259.44056034
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.56204532 eV

  energy without entropy =     -176.56654332  energy(sigma->0) =     -176.56354466


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




----------------------------------------- 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    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4352210E-03  (-0.4845260E-03)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2466578 magnetization 

 Broyden mixing:
  rms(total) = 0.15563E-02    rms(broyden)= 0.15532E-02
  rms(prec ) = 0.16694E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9034
  0.9034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6530.87376335
  -Hartree energ DENC   =      -947.94376948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.20123145
  PAW double counting   =     15341.49956124   -14488.94042597
  entropy T*S    EENTRO =         0.00449799
  eigenvalues    EBANDS =      -259.43847999
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.56248055 eV

  energy without entropy =     -176.56697853  energy(sigma->0) =     -176.56397987


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




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


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

 eigenvalue-minimisations  :   810
 total energy-change (2. order) : 0.1255955E-04  (-0.1000136E-04)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2466578 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6530.87376335
  -Hartree energ DENC   =      -947.94274372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.20121389
  PAW double counting   =     15341.65488225   -14489.09596652
  entropy T*S    EENTRO =         0.00449799
  eigenvalues    EBANDS =      -259.43929120
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.56246799 eV

  energy without entropy =     -176.56696597  energy(sigma->0) =     -176.56396732


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




 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 -36.6637       2 -36.7843       3 -36.3995       4 -36.2928       5 -34.2004
       6 -33.8389       7 -33.8467       8 -33.8324       9 -34.6997      10 -35.1415
      11 -34.5900      12 -34.4439      13 -38.6183      14 -38.7242      15 -38.7638
      16 -38.4215
 
 
 
 E-fermi :   6.4832     XC(G=0): -12.6512     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8406      2.00000
      2     -24.6875      2.00000
      3     -24.5920      2.00000
      4     -24.5226      2.00000
      5     -24.4943      2.00000
      6     -24.3474      2.00000
      7     -24.2955      2.00000
      8     -24.1905      2.00000
      9     -24.1581      2.00000
     10     -24.1046      2.00000
     11     -23.7691      2.00000
     12     -23.6918      2.00000
     13      -1.4254      2.00000
     14       1.2579      2.00000
     15       1.3992      2.00000
     16       1.5469      2.00000
     17       1.8303      2.00000
     18       1.8715      2.00000
     19       1.9790      2.00000
     20       2.0813      2.00000
     21       2.2411      2.00000
     22       2.3431      2.00000
     23       2.4874      2.00000
     24       2.5918      2.00000
     25       2.6594      2.00000
     26       2.8405      2.00000
     27       2.9409      2.00000
     28       3.1571      2.00000
     29       3.2973      2.00000
     30       3.3320      2.00000
     31       3.3727      2.00000
     32       3.5421      2.00000
     33       3.6320      2.00000
     34       3.6517      2.00000
     35       3.8048      2.00000
     36       3.8904      2.00000
     37       3.9161      2.00000
     38       4.1061      2.00000
     39       4.2328      2.00000
     40       4.3921      2.00000
     41       4.4222      2.00000
     42       4.5789      2.00000
     43       4.7235      2.00000
     44       4.7684      2.00000
     45       4.8832      2.00000
     46       4.9696      2.00000
     47       5.2264      2.00000
     48       5.2665      2.00000
     49       5.3713      2.00000
     50       5.4923      2.00000
     51       5.5970      2.00000
     52       5.6927      2.00000
     53       5.7756      2.00000
     54       5.9766      2.00000
     55       6.0574      2.00000
     56       6.2005      2.00000
     57       6.5485     -0.00000
     58       6.9135     -0.00000
     59       7.1589     -0.00000
     60       7.2553     -0.00000
     61       7.3751     -0.00000
     62       7.5138     -0.00000
     63       7.5942     -0.00000
     64       7.7387     -0.00000
     65       7.8552     -0.00000
     66       7.8729     -0.00000
     67       8.1205     -0.00000
     68       8.1967     -0.00000
     69       8.3164     -0.00000
     70       8.4184     -0.00000
     71       8.6368      0.00000
     72       8.7975      0.00000
     73       8.8843      0.00000
     74       9.0130      0.00000
     75       9.1330      0.00000
     76       9.2554      0.00000
     77       9.4289      0.00000
     78       9.5439      0.00000
     79       9.6516      0.00000
     80       9.7052      0.00000
     81       9.7871      0.00000
     82       9.9067      0.00000
     83      10.0959      0.00000
     84      10.1581      0.00000
     85      10.2602      0.00000
     86      10.3477      0.00000
     87      10.4425      0.00000
     88      10.5710      0.00000
     89      10.6435      0.00000
     90      10.7888      0.00000
     91      10.8259      0.00000
     92      10.9560      0.00000
     93      11.1693      0.00000
     94      11.1982      0.00000
     95      11.4938      0.00000
     96      11.5006      0.00000
     97      11.6006      0.00000
     98      11.6995      0.00000
     99      11.8254      0.00000
    100      11.9532      0.00000
    101      12.2210      0.00000
    102      12.3104      0.00000
    103      12.5971      0.00000
    104      12.6482      0.00000
    105      13.1944      0.00000
    106      15.1260      0.00000
    107      15.2291      0.00000
    108      15.6109      0.00000
    109      16.0848      0.00000
    110      16.1507      0.00000
    111      16.5445      0.00000
    112      16.7161      0.00000
    113      17.1382      0.00000
    114      17.4193      0.00000
    115      17.8208      0.00000
    116      17.9418      0.00000
    117      18.1000      0.00000
    118      18.2818      0.00000
    119      18.8759      0.00000
    120      19.1182      0.00000
    121      19.3042      0.00000
    122      19.6365      0.00000
    123      19.8067      0.00000
    124      19.8517      0.00000
    125      19.9751      0.00000
    126      20.2578      0.00000
    127      20.3031      0.00000
    128      20.4234      0.00000
    129      20.5077      0.00000
    130      20.5907      0.00000
    131      20.6807      0.00000
    132      21.0900      0.00000
    133      21.1795      0.00000
    134      21.4910      0.00000
    135      21.6898      0.00000
    136      21.7802      0.00000
    137      21.9641      0.00000
    138      22.1947      0.00000
    139      22.4747      0.00000
    140      22.5475      0.00000
    141      22.7132      0.00000
    142      22.9180      0.00000
    143      22.9374      0.00000
    144      23.0822      0.00000
    145      23.2191      0.00000
    146      23.4586      0.00000
    147      23.8149      0.00000
    148      24.1607      0.00000
    149      24.3270      0.00000
    150      24.4503      0.00000
    151      24.5871      0.00000
    152      24.7100      0.00000
    153      24.9910      0.00000
    154      25.1326      0.00000
    155      25.4560      0.00000
    156      25.6893      0.00000
    157      25.7401      0.00000
    158      25.9833      0.00000
    159      25.9966      0.00000
    160      26.0883      0.00000
    161      26.4770      0.00000
    162      26.6606      0.00000
    163      26.8701      0.00000
    164      27.0545      0.00000
    165      27.4869      0.00000
    166      27.6387      0.00000
    167      27.8176      0.00000
    168      28.0532      0.00000
    169      28.1979      0.00000
    170      28.3525      0.00000
    171      28.5034      0.00000
    172      28.8066      0.00000
    173      28.8866      0.00000
    174      29.0710      0.00000
    175      29.3124      0.00000
    176      29.5591      0.00000
    177      29.6347      0.00000
    178      29.8769      0.00000
    179      29.9663      0.00000
    180      30.2076      0.00000
    181      30.4347      0.00000
    182      30.6060      0.00000
    183      30.9314      0.00000
    184      31.2438      0.00000
    185      31.2961      0.00000
    186      31.4725      0.00000
    187      31.6398      0.00000
    188      31.7421      0.00000
    189      31.8524      0.00000
    190      32.2372      0.00000
    191      32.3222      0.00000
    192      32.6964      0.00000
    193      32.7156      0.00000
    194      32.8072      0.00000
    195      33.0544      0.00000
    196      33.1349      0.00000
    197      33.2257      0.00000
    198      33.5683      0.00000
    199      33.6708      0.00000
    200      33.7631      0.00000
    201      33.8741      0.00000
    202      34.0292      0.00000
    203      34.0837      0.00000
    204      34.1968      0.00000
    205      34.3542      0.00000
    206      34.4551      0.00000
    207      34.5979      0.00000
    208      34.7738      0.00000
    209      34.8055      0.00000
    210      35.0077      0.00000
    211      35.0822      0.00000
    212      35.3212      0.00000
    213      35.3518      0.00000
    214      35.5495      0.00000
    215      35.5950      0.00000
    216      35.8376      0.00000
    217      35.9493      0.00000
    218      36.0740      0.00000
    219      36.3275      0.00000
    220      36.4816      0.00000
    221      36.5613      0.00000
    222      36.7190      0.00000
    223      36.8620      0.00000
    224      36.9316      0.00000
    225      37.0821      0.00000
    226      37.3456      0.00000
    227      37.4859      0.00000
    228      37.6141      0.00000
    229      37.8469      0.00000
    230      37.9463      0.00000
    231      38.0679      0.00000
    232      38.2415      0.00000
    233      38.4441      0.00000
    234      38.5839      0.00000
    235      38.6343      0.00000
    236      38.7687      0.00000
    237      38.8527      0.00000
    238      39.0270      0.00000
    239      39.0746      0.00000
    240      39.2572      0.00000
    241      39.3523      0.00000
    242      39.3917      0.00000
    243      39.4185      0.00000
    244      39.5684      0.00000
    245      39.7383      0.00000
    246      39.8674      0.00000
    247      40.1553      0.00000
    248      40.3886      0.00000
    249      40.4336      0.00000
    250      40.6434      0.00000
    251      40.8208      0.00000
    252      40.9591      0.00000
    253      41.0762      0.00000
    254      41.1412      0.00000
    255      41.2488      0.00000
    256      41.5050      0.00000
    257      41.5394      0.00000
    258      41.6150      0.00000
    259      41.6590      0.00000
    260      41.7238      0.00000
    261      41.7321      0.00000
    262      41.7732      0.00000
    263      41.7789      0.00000
    264      41.8224      0.00000
    265      41.8336      0.00000
    266      41.8610      0.00000
    267      41.8703      0.00000
    268      41.8864      0.00000
    269      41.9291      0.00000
    270      41.9645      0.00000
    271      42.0087      0.00000
    272      42.0191      0.00000
    273      42.0279      0.00000
    274      42.0409      0.00000
    275      42.0617      0.00000
    276      42.0912      0.00000
    277      42.1319      0.00000
    278      42.1791      0.00000
    279      42.1950      0.00000
    280      42.2368      0.00000
    281      42.2855      0.00000
    282      42.2962      0.00000
    283      42.3647      0.00000
    284      42.3738      0.00000
    285      42.3942      0.00000
    286      42.4693      0.00000
    287      42.5074      0.00000
    288      42.5119      0.00000
    289      42.5540      0.00000
    290      42.7052      0.00000
    291      42.7433      0.00000
    292      42.9684      0.00000
    293      43.1671      0.00000
    294      43.2018      0.00000
    295      43.3598      0.00000
    296      43.5789      0.00000
    297      43.7064      0.00000
    298      43.7958      0.00000
    299      44.0776      0.00000
    300      44.1077      0.00000
    301      44.3875      0.00000
    302      44.6964      0.00000
    303      44.8666      0.00000
    304      44.8868      0.00000
    305      45.2536      0.00000
    306      45.4101      0.00000
    307      45.5466      0.00000
    308      45.6282      0.00000
    309      45.8199      0.00000
    310      45.8609      0.00000
    311      46.0679      0.00000
    312      46.1676      0.00000
    313      46.2157      0.00000
    314      46.4134      0.00000
    315      46.5286      0.00000
    316      46.6918      0.00000
    317      46.8606      0.00000
    318      46.9284      0.00000
    319      47.0540      0.00000
    320      47.1775      0.00000
    321      47.2734      0.00000
    322      47.2981      0.00000
    323      47.3838      0.00000
    324      47.4394      0.00000
    325      47.4632      0.00000
    326      47.5321      0.00000
    327      47.5607      0.00000
    328      47.5966      0.00000
    329      47.6856      0.00000
    330      47.7843      0.00000
    331      47.7976      0.00000
    332      47.8655      0.00000
    333      47.9028      0.00000
    334      47.9842      0.00000
    335      48.0551      0.00000
    336      48.2734      0.00000
    337      48.4090      0.00000
    338      48.4833      0.00000
    339      48.6181      0.00000
    340      48.8219      0.00000
    341      48.8348      0.00000
    342      48.9776      0.00000
    343      49.2848      0.00000
    344      49.4204      0.00000
    345      49.5628      0.00000
    346      49.7277      0.00000
    347      49.8487      0.00000
    348      49.9300      0.00000
    349      50.1257      0.00000
    350      50.3176      0.00000
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    398      57.0740      0.00000
    399      57.1320      0.00000
    400      57.2244      0.00000
    401      57.4831      0.00000
    402      57.5426      0.00000
    403      57.6564      0.00000
    404      57.8280      0.00000
    405      57.8649      0.00000
    406      57.9935      0.00000
    407      58.1073      0.00000
    408      58.2996      0.00000
    409      58.6024      0.00000
    410      58.6923      0.00000
    411      58.7736      0.00000
    412      58.7890      0.00000
    413      58.8787      0.00000
    414      59.1343      0.00000
    415      59.2683      0.00000
    416      59.5009      0.00000
    417      59.5295      0.00000
    418      59.6989      0.00000
    419      59.7271      0.00000
    420      59.9641      0.00000
    421      60.1179      0.00000
    422      60.2284      0.00000
    423      60.4342      0.00000
    424      60.5550      0.00000
    425      60.6184      0.00000
    426      60.7153      0.00000
    427      60.8843      0.00000
    428      61.1393      0.00000
    429      61.2034      0.00000
    430      61.3763      0.00000
    431      61.4321      0.00000
    432      61.5843      0.00000
    433      61.7306      0.00000
    434      61.8188      0.00000
    435      61.9901      0.00000
    436      62.1021      0.00000
    437      62.2020      0.00000
    438      62.3245      0.00000
    439      62.4696      0.00000
    440      62.7693      0.00000
    441      62.9385      0.00000
    442      62.9993      0.00000
    443      63.2038      0.00000
    444      63.2740      0.00000
    445      63.3857      0.00000
    446      63.5597      0.00000
    447      63.6907      0.00000
    448      63.8207      0.00000
    449      63.8978      0.00000
    450      64.0190      0.00000
    451      64.2879      0.00000
    452      64.3147      0.00000
    453      64.4176      0.00000
    454      64.4927      0.00000
    455      64.5306      0.00000
    456      64.5358      0.00000
    457      64.8277      0.00000
    458      64.8566      0.00000
    459      65.0922      0.00000
    460      65.1473      0.00000
    461      65.2370      0.00000
    462      65.3673      0.00000
    463      65.4159      0.00000
    464      65.5400      0.00000
    465      65.7732      0.00000
    466      65.8168      0.00000
    467      65.9727      0.00000
    468      66.3193      0.00000
    469      66.3571      0.00000
    470      66.5168      0.00000
    471      66.5968      0.00000
    472      66.9604      0.00000
    473      67.1422      0.00000
    474      67.2314      0.00000
    475      67.3824      0.00000
    476      67.4313      0.00000
    477      67.7190      0.00000
    478      67.9146      0.00000
    479      68.1725      0.00000
    480      68.3443      0.00000
    481      68.7106      0.00000
    482      68.8639      0.00000
    483      69.1854      0.00000
    484      69.2720      0.00000
    485      69.3539      0.00000
    486      69.7140      0.00000
    487      69.8689      0.00000
    488      69.9747      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
 -7.278   0.033   0.010  -0.014   0.004  -7.503   0.033   0.010
  0.033  -7.260   0.002  -0.019   0.010   0.033  -7.485   0.002
  0.010   0.002  -7.261   0.010   0.006   0.010   0.002  -7.485
 -0.014  -0.019   0.010  -7.258   0.021  -0.014  -0.019   0.010
  0.004   0.010   0.006   0.021  -7.284   0.004   0.010   0.006
 -7.503   0.033   0.010  -0.014   0.004  -7.718   0.033   0.010
  0.033  -7.485   0.002  -0.019   0.010   0.033  -7.700   0.002
  0.010   0.002  -7.485   0.010   0.006   0.010   0.002  -7.700
 -0.014  -0.019   0.010  -7.483   0.021  -0.014  -0.019   0.010
  0.004   0.010   0.006   0.021  -7.508   0.004   0.010   0.006
  0.011   0.007  -0.007  -0.018  -0.001   0.011   0.008  -0.007
  0.022   0.014  -0.014  -0.036  -0.002   0.023   0.015  -0.014
 -0.039  -0.001   0.005  -0.001  -0.000  -0.039  -0.001   0.005
 -0.001   0.011   0.011  -0.037   0.003  -0.001   0.011   0.011
  0.002  -0.001   0.018   0.004  -0.028   0.002  -0.001   0.018
 -0.050   0.000   0.006  -0.001  -0.000  -0.050   0.000   0.006
 -0.001   0.013   0.015  -0.047   0.003  -0.001   0.013   0.015
  0.003  -0.001   0.023   0.007  -0.037   0.003  -0.001   0.023
 total augmentation occupancy for first ion, spin component:           1
  1.581  -0.225   0.064   0.163   0.264  -2.553   0.266  -0.054  -0.237  -0.301   0.047  -0.013  -0.017  -0.021  -0.031   0.012
 -0.225   2.059   0.345   0.133  -0.058   0.272  -3.019  -0.350  -0.213   0.055  -0.071  -0.002  -0.027  -0.018  -0.021   0.003
  0.064   0.345   1.558   0.002   0.177  -0.039  -0.354  -2.326  -0.062  -0.364  -0.016   0.016   0.031   0.012  -0.013  -0.004
  0.163   0.133   0.002   1.497   0.095  -0.232  -0.197  -0.065  -2.295  -0.101  -0.124   0.010  -0.051   0.035   0.009   0.005
  0.264  -0.058   0.177   0.095   1.476  -0.313   0.051  -0.353  -0.090  -2.336   0.213  -0.004   0.054   0.013   0.002  -0.005
 -2.553   0.272  -0.039  -0.232  -0.313   4.428  -0.109  -0.064   0.244   0.327  -0.039   0.031  -0.013   0.032   0.020  -0.019
  0.266  -3.019  -0.354  -0.197   0.051  -0.109   4.903   0.433   0.143  -0.088   0.154   0.017   0.035   0.018   0.035  -0.007
 -0.054  -0.350  -2.326  -0.065  -0.353  -0.064   0.433   4.002   0.047   0.651   0.012  -0.023  -0.008   0.021   0.020   0.005
 -0.237  -0.213  -0.062  -2.295  -0.090   0.244   0.143   0.047   4.054   0.075   0.109  -0.033   0.040  -0.035  -0.048  -0.004
 -0.301   0.055  -0.364  -0.101  -2.336   0.327  -0.088   0.651   0.075   4.072  -0.365   0.002  -0.063  -0.037  -0.003   0.007
  0.047  -0.071  -0.016  -0.124   0.213  -0.039   0.154   0.012   0.109  -0.365   1.913  -0.074  -0.008   0.046   0.030   0.002
 -0.013  -0.002   0.016   0.010  -0.004   0.031   0.017  -0.023  -0.033   0.002  -0.074   0.005  -0.002   0.000   0.002  -0.000
 -0.017  -0.027   0.031  -0.051   0.054  -0.013   0.035  -0.008   0.040  -0.063  -0.008  -0.002   0.302  -0.008  -0.000  -0.031
 -0.021  -0.018   0.012   0.035   0.013   0.032   0.018   0.021  -0.035  -0.037   0.046   0.000  -0.008   0.296   0.009   0.002
 -0.031  -0.021  -0.013   0.009   0.002   0.020   0.035   0.020  -0.048  -0.003   0.030   0.002  -0.000   0.009   0.234   0.001
  0.012   0.003  -0.004   0.005  -0.005  -0.019  -0.007   0.005  -0.004   0.007   0.002  -0.000  -0.031   0.002   0.001   0.003
  0.003   0.000  -0.001   0.001  -0.003  -0.003   0.006   0.004  -0.011   0.007  -0.002   0.000   0.002  -0.032  -0.000  -0.000
  0.004   0.002  -0.002  -0.002   0.003  -0.003  -0.004   0.004   0.007  -0.007  -0.007  -0.000   0.001  -0.001  -0.027  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.25: 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
 -----------------------------------------------------------------------------------------------
   -.294E+01 0.388E+02 0.767E+02   0.469E+01 -.391E+02 -.771E+02   -.282E+00 0.652E+00 -.775E+00   -.150E-02 -.124E-02 -.554E-03
   0.208E+02 -.302E+02 0.395E+02   -.209E+02 0.282E+02 -.414E+02   0.341E+00 0.728E+00 0.177E+01   -.175E-02 -.244E-02 -.583E-03
   -.421E+02 0.342E+02 0.207E+02   0.418E+02 -.352E+02 -.209E+02   0.104E+01 0.595E+00 -.576E+00   0.244E-02 0.152E-02 0.119E-03
   0.489E+02 -.224E+01 -.606E+02   -.467E+02 0.529E+01 0.620E+02   -.196E+01 -.219E+01 -.901E+00   -.785E-03 0.301E-02 0.446E-04
   0.299E+02 -.402E+02 0.954E+02   -.273E+02 0.382E+02 -.976E+02   -.110E+01 0.128E+01 0.199E+01   0.241E-02 0.425E-02 -.229E-02
   0.873E+02 0.475E+02 -.709E+02   -.903E+02 -.450E+02 0.697E+02   0.143E+01 -.136E+01 -.102E+01   0.587E-03 -.153E-02 -.798E-03
   -.514E+02 -.943E+02 0.605E+02   0.529E+02 0.971E+02 -.609E+02   -.709E+00 -.246E+01 -.396E+00   0.322E-02 -.333E-02 -.195E-02
   -.876E+02 0.420E+02 -.914E+02   0.879E+02 -.419E+02 0.932E+02   -.771E+00 0.791E+00 -.806E+00   -.254E-02 -.474E-02 0.476E-04
   -.226E+02 -.149E+02 0.367E+02   0.219E+02 0.155E+02 -.368E+02   0.288E+00 -.764E+00 0.978E-02   -.825E-03 0.187E-02 -.612E-03
   0.497E+02 0.166E+02 -.180E+02   -.492E+02 -.167E+02 0.187E+02   -.163E+01 0.194E+00 -.119E+00   -.734E-03 0.597E-03 0.123E-02
   0.324E+02 -.258E+02 -.166E+02   -.322E+02 0.261E+02 0.170E+02   -.105E+01 0.867E+00 0.241E+00   -.126E-02 -.808E-03 0.853E-03
   -.423E+02 0.366E+01 -.411E+02   0.421E+02 -.486E+01 0.427E+02   0.483E+00 -.841E+00 -.906E+00   -.123E-02 0.172E-02 0.561E-03
   -.161E+02 0.475E+02 -.489E+02   0.159E+02 -.476E+02 0.500E+02   0.958E+00 -.131E+01 0.853E+00   0.916E-03 -.334E-03 -.567E-06
   0.399E+01 -.394E+02 -.322E+02   -.393E+01 0.392E+02 0.330E+02   0.494E+00 0.115E+01 -.597E+00   0.150E-02 0.910E-03 0.118E-02
   0.401E+02 0.390E+02 0.384E+02   -.417E+02 -.384E+02 -.399E+02   -.951E+00 -.101E+01 0.161E+01   0.407E-03 -.188E-02 -.263E-03
   -.460E+02 -.193E+02 0.109E+02   0.451E+02 0.193E+02 -.117E+02   0.114E+01 0.878E+00 0.378E+00   0.859E-03 -.904E-03 -.104E-03
 -----------------------------------------------------------------------------------------------
   0.228E+01 0.280E+01 -.750E+00   0.711E-14 -.107E-13 -.284E-13   -.228E+01 -.280E+01 0.761E+00   0.172E-02 -.333E-02 -.313E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.09875      2.36044      0.95410         1.473378      0.349852     -1.168379
      1.77666      4.65907      1.65285         0.212135     -1.282056     -0.115654
      4.98162      1.18248      2.35019         0.761538     -0.406621     -0.788682
      2.32274      0.30636      2.56099         0.222049      0.869760      0.471391
      3.47520      0.17269      0.38095         1.439455     -0.727297     -0.235321
      3.45604      2.97497      3.06469        -1.553447      1.069647     -2.167554
      5.07697      4.63572      1.92795         0.808398      0.287704     -0.878060
      0.27095      3.12632      3.31847        -0.465337      0.915329      1.013189
      0.20921      0.10671      0.36520        -0.350864     -0.188848     -0.096077
      2.46174      1.55681      4.97833        -1.130850      0.048600      0.617101
      2.10960      4.73203      4.96138        -0.855247      1.174699      0.609807
      0.15409      0.04109      3.71047         0.296349     -2.039025      0.739231
      5.45530      1.84285      5.19087         0.786319     -1.450666      1.961175
      4.38553      5.53598      4.41544         0.562789      0.961477      0.277029
      3.84179      3.48795      6.41444        -2.527398     -0.397271      0.132046
      6.24161      4.20485      5.88839         0.319950      0.816104     -0.364141
 -----------------------------------------------------------------------------------
    total drift:                               -0.000785      0.001388      0.007102


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.56246799 eV

  energy  without entropy=     -176.56696597  energy(sigma->0) =     -176.56396732
 
 d Force = 0.1123958E-01[ 0.256E-02, 0.199E-01]  d Energy = 0.1130184E-01-0.623E-04
 d Force = 0.2319696E+01[ 0.223E+01, 0.241E+01]  d Ewald  = 0.2319755E+01-0.598E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9968

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.562468  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.817447 eV

  maximum distance moved by ions :      0.21E-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=-0.988
     LOOP+:  cpu time    3.48: real time    3.50


----------------------------------------- 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    1.33
       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  :  1632
 total energy-change (2. order) :-0.7922954E-02  (-0.1090826E-03)
 number of electron     112.0000036 magnetization 
 augmentation part       25.2470977 magnetization 

 Broyden mixing:
  rms(total) = 0.18463E-02    rms(broyden)= 0.18419E-02
  rms(prec ) = 0.20298E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6533.17767828
  -Hartree energ DENC   =      -945.70686182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.21583007
  PAW double counting   =     15331.13994147   -14478.55262030
  entropy T*S    EENTRO =         0.00449927
  eigenvalues    EBANDS =      -259.39298424
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.57040350 eV

  energy without entropy =     -176.57490277  energy(sigma->0) =     -176.57190326


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




----------------------------------------- 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    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3350761E-03  (-0.3839981E-03)
 number of electron     112.0000036 magnetization 
 augmentation part       25.2470051 magnetization 

 Broyden mixing:
  rms(total) = 0.14727E-02    rms(broyden)= 0.14695E-02
  rms(prec ) = 0.17984E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8463
  0.8463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6533.17767828
  -Hartree energ DENC   =      -945.71349997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.21554173
  PAW double counting   =     15330.80214198   -14478.21466833
  entropy T*S    EENTRO =         0.00449926
  eigenvalues    EBANDS =      -259.38712198
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.57073858 eV

  energy without entropy =     -176.57523784  energy(sigma->0) =     -176.57223833


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.32: real time    0.33
    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  :   799
 total energy-change (2. order) : 0.9145344E-05  (-0.8418459E-05)
 number of electron     112.0000036 magnetization 
 augmentation part       25.2470051 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6533.17767828
  -Hartree energ DENC   =      -945.71002256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.21566586
  PAW double counting   =     15330.61177921   -14478.02444255
  entropy T*S    EENTRO =         0.00449926
  eigenvalues    EBANDS =      -259.39032910
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.57072943 eV

  energy without entropy =     -176.57522869  energy(sigma->0) =     -176.57222918


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




 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 -36.6684       2 -36.7750       3 -36.4001       4 -36.2907       5 -34.1900
       6 -33.8446       7 -33.8507       8 -33.8374       9 -34.6995      10 -35.1327
      11 -34.6056      12 -34.4391      13 -38.6144      14 -38.7312      15 -38.7623
      16 -38.4207
 
 
 
 E-fermi :   6.4791     XC(G=0): -12.6514     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8314      2.00000
      2     -24.6798      2.00000
      3     -24.5796      2.00000
      4     -24.5168      2.00000
      5     -24.4870      2.00000
      6     -24.3518      2.00000
      7     -24.2983      2.00000
      8     -24.1936      2.00000
      9     -24.1633      2.00000
     10     -24.1054      2.00000
     11     -23.7872      2.00000
     12     -23.6999      2.00000
     13      -1.4259      2.00000
     14       1.2592      2.00000
     15       1.3952      2.00000
     16       1.5477      2.00000
     17       1.8334      2.00000
     18       1.8746      2.00000
     19       1.9827      2.00000
     20       2.0764      2.00000
     21       2.2415      2.00000
     22       2.3388      2.00000
     23       2.4901      2.00000
     24       2.5926      2.00000
     25       2.6613      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
 -7.279   0.033   0.011  -0.014   0.004  -7.504   0.033   0.011
  0.033  -7.262   0.002  -0.020   0.010   0.033  -7.487   0.002
  0.011   0.002  -7.262   0.011   0.005   0.011   0.002  -7.487
 -0.014  -0.020   0.011  -7.259   0.021  -0.014  -0.019   0.010
  0.004   0.010   0.005   0.021  -7.285   0.004   0.009   0.005
 -7.504   0.033   0.011  -0.014   0.004  -7.718   0.033   0.011
  0.033  -7.487   0.002  -0.019   0.009   0.033  -7.702   0.002
  0.011   0.002  -7.487   0.010   0.005   0.011   0.002  -7.701
 -0.014  -0.019   0.010  -7.484   0.021  -0.014  -0.019   0.010
  0.004   0.009   0.005   0.021  -7.509   0.004   0.009   0.005
  0.012   0.007  -0.007  -0.018  -0.002   0.012   0.007  -0.007
  0.023   0.014  -0.014  -0.037  -0.003   0.023   0.014  -0.014
 -0.037   0.001   0.003  -0.001  -0.004  -0.037   0.001   0.003
 -0.001   0.014   0.013  -0.036   0.002  -0.001   0.014   0.013
  0.005  -0.001   0.017   0.006  -0.027   0.005  -0.001   0.017
 -0.047   0.003   0.003  -0.001  -0.005  -0.047   0.003   0.004
 -0.001   0.017   0.017  -0.046   0.003  -0.001   0.017   0.017
  0.006  -0.001   0.021   0.009  -0.036   0.006  -0.001   0.021
 total augmentation occupancy for first ion, spin component:           1
  1.593  -0.225   0.059   0.166   0.267  -2.568   0.269  -0.045  -0.244  -0.305   0.045  -0.013  -0.015  -0.022  -0.035   0.011
 -0.225   2.079   0.356   0.128  -0.065   0.276  -3.041  -0.362  -0.211   0.063  -0.075  -0.001  -0.025  -0.022  -0.021   0.002
  0.059   0.356   1.573  -0.003   0.175  -0.030  -0.366  -2.343  -0.056  -0.363  -0.017   0.017   0.028   0.005  -0.013  -0.003
  0.166   0.128  -0.003   1.506   0.094  -0.238  -0.196  -0.059  -2.307  -0.099  -0.118   0.010  -0.053   0.031   0.008   0.005
  0.267  -0.065   0.175   0.094   1.485  -0.317   0.059  -0.351  -0.089  -2.347   0.212  -0.003   0.053   0.014  -0.002  -0.004
 -2.568   0.276  -0.030  -0.238  -0.317   4.446  -0.116  -0.075   0.255   0.331  -0.034   0.032  -0.013   0.032   0.025  -0.017
  0.269  -3.041  -0.366  -0.196   0.059  -0.116   4.925   0.446   0.144  -0.098   0.162   0.016   0.035   0.022   0.035  -0.005
 -0.045  -0.362  -2.343  -0.059  -0.351  -0.075   0.446   4.024   0.041   0.649   0.014  -0.023  -0.006   0.028   0.017   0.004
 -0.244  -0.211  -0.056  -2.307  -0.089   0.255   0.144   0.041   4.069   0.072   0.106  -0.033   0.042  -0.031  -0.047  -0.004
 -0.305   0.063  -0.363  -0.099  -2.347   0.331  -0.098   0.649   0.072   4.085  -0.362   0.001  -0.064  -0.037   0.003   0.005
  0.045  -0.075  -0.017  -0.118   0.212  -0.034   0.162   0.014   0.106  -0.362   1.911  -0.074  -0.007   0.048   0.030   0.002
 -0.013  -0.001   0.017   0.010  -0.003   0.032   0.016  -0.023  -0.033   0.001  -0.074   0.005  -0.001   0.000   0.002  -0.000
 -0.015  -0.025   0.028  -0.053   0.053  -0.013   0.035  -0.006   0.042  -0.064  -0.007  -0.001   0.303  -0.007   0.001  -0.031
 -0.022  -0.022   0.005   0.031   0.014   0.032   0.022   0.028  -0.031  -0.037   0.048   0.000  -0.007   0.295   0.010   0.002
 -0.035  -0.021  -0.013   0.008  -0.002   0.025   0.035   0.017  -0.047   0.003   0.030   0.002   0.001   0.010   0.236   0.001
  0.011   0.002  -0.003   0.005  -0.004  -0.017  -0.005   0.004  -0.004   0.005   0.002  -0.000  -0.031   0.002   0.001   0.003
  0.003   0.000  -0.000   0.001  -0.003  -0.003   0.007   0.003  -0.011   0.006  -0.002   0.000   0.002  -0.032  -0.001  -0.000
  0.003   0.002  -0.002  -0.002   0.004  -0.002  -0.004   0.003   0.008  -0.008  -0.007  -0.000   0.001  -0.001  -0.028  -0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.195E+01 0.395E+02 0.776E+02   0.366E+01 -.400E+02 -.781E+02   -.318E+00 0.703E+00 -.771E+00   0.251E-02 0.477E-03 0.217E-05
   0.206E+02 -.315E+02 0.397E+02   -.207E+02 0.296E+02 -.415E+02   0.271E+00 0.654E+00 0.184E+01   0.189E-02 0.504E-02 0.200E-02
   -.426E+02 0.318E+02 0.190E+02   0.423E+02 -.328E+02 -.192E+02   0.107E+01 0.675E+00 -.538E+00   -.216E-02 -.164E-02 0.177E-02
   0.483E+02 -.163E+01 -.603E+02   -.460E+02 0.463E+01 0.615E+02   -.205E+01 -.212E+01 -.882E+00   -.297E-03 -.409E-02 -.102E-03
   0.310E+02 -.382E+02 0.940E+02   -.284E+02 0.360E+02 -.958E+02   -.106E+01 0.130E+01 0.178E+01   -.297E-02 -.554E-02 0.190E-02
   0.845E+02 0.470E+02 -.726E+02   -.874E+02 -.447E+02 0.715E+02   0.139E+01 -.129E+01 -.101E+01   -.585E-02 0.408E-02 0.266E-02
   -.519E+02 -.923E+02 0.572E+02   0.535E+02 0.950E+02 -.575E+02   -.723E+00 -.245E+01 -.480E+00   -.353E-02 0.176E-03 0.318E-03
   -.838E+02 0.411E+02 -.918E+02   0.839E+02 -.409E+02 0.937E+02   -.653E+00 0.796E+00 -.836E+00   0.198E-02 0.668E-02 0.324E-02
   -.230E+02 -.156E+02 0.372E+02   0.224E+02 0.162E+02 -.373E+02   0.301E+00 -.706E+00 -.953E-01   0.983E-03 -.288E-02 -.510E-03
   0.502E+02 0.153E+02 -.162E+02   -.498E+02 -.154E+02 0.168E+02   -.161E+01 0.260E+00 -.104E+00   0.106E-02 -.142E-02 -.139E-02
   0.322E+02 -.252E+02 -.163E+02   -.319E+02 0.255E+02 0.167E+02   -.107E+01 0.821E+00 0.245E+00   0.116E-02 0.157E-02 -.507E-03
   -.417E+02 0.385E+01 -.412E+02   0.415E+02 -.501E+01 0.428E+02   0.477E+00 -.859E+00 -.919E+00   0.205E-02 -.190E-02 0.260E-03
   -.168E+02 0.470E+02 -.474E+02   0.166E+02 -.472E+02 0.485E+02   0.974E+00 -.135E+01 0.747E+00   -.191E-02 -.127E-02 0.423E-03
   0.384E+01 -.379E+02 -.315E+02   -.389E+01 0.378E+02 0.324E+02   0.497E+00 0.107E+01 -.623E+00   -.214E-02 0.838E-04 0.483E-04
   0.400E+02 0.382E+02 0.401E+02   -.417E+02 -.376E+02 -.416E+02   -.870E+00 -.877E+00 0.157E+01   -.964E-03 0.193E-02 -.325E-03
   -.464E+02 -.189E+02 0.121E+02   0.458E+02 0.188E+02 -.129E+02   0.119E+01 0.799E+00 0.407E+00   0.190E-05 0.260E-02 -.379E-03
 -----------------------------------------------------------------------------------------------
   0.219E+01 0.259E+01 -.347E+00   -.426E-13 -.178E-13 0.121E-12   -.218E+01 -.259E+01 0.339E+00   -.817E-02 0.389E-02 0.942E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.10036      2.36375      0.95730         1.390927      0.229296     -1.254956
      1.77689      4.65167      1.64533         0.207790     -1.180826     -0.008465
      4.97886      1.17494      2.33945         0.798327     -0.278023     -0.703574
      2.32179      0.30013      2.56727         0.229941      0.876388      0.349352
      3.46956      0.18188      0.37249         1.480544     -0.909209      0.006687
      3.45707      2.97427      3.06141        -1.527811      1.003498     -2.161878
      5.07296      4.64378      1.92167         0.812709      0.198143     -0.763835
      0.27724      3.12408      3.31466        -0.564895      0.996323      1.065420
      0.20884      0.10190      0.37135        -0.325780     -0.053242     -0.208159
      2.46371      1.55586      4.98167        -1.157532      0.192301      0.480520
      2.10928      4.73232      4.96104        -0.827480      1.130139      0.636363
      0.15660      0.04352      3.70993         0.274691     -2.015980      0.728821
      5.45823      1.84570      5.19297         0.816743     -1.533881      1.851820
      4.39155      5.54108      4.41599         0.449726      0.913641      0.283493
      3.84069      3.48258      6.42062        -2.564048     -0.312376      0.085279
      6.23215      4.20741      5.88656         0.506788      0.746689     -0.385213
 -----------------------------------------------------------------------------------
    total drift:                                0.000640      0.002880      0.001675


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.57072943 eV

  energy  without entropy=     -176.57522869  energy(sigma->0) =     -176.57222918
 
 d Force = 0.8195169E-02[-0.532E-03, 0.169E-01]  d Energy = 0.8261444E-02-0.663E-04
 d Force = 0.2303862E+01[ 0.220E+01, 0.240E+01]  d Ewald  = 0.2303915E+01-0.532E-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  =      -176.570729  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.825709 eV

  maximum distance moved by ions :      0.21E-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=-0.989
     LOOP+:  cpu time    3.42: real time    3.44


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.30: 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  :  1672
 total energy-change (2. order) :-0.4478788E-02  (-0.1386765E-03)
 number of electron     112.0000030 magnetization 
 augmentation part       25.2475110 magnetization 

 Broyden mixing:
  rms(total) = 0.22018E-02    rms(broyden)= 0.21977E-02
  rms(prec ) = 0.23368E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.42810514
  -Hartree energ DENC   =      -943.51771047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.22978580
  PAW double counting   =     15320.28229405   -14467.66615954
  entropy T*S    EENTRO =         0.00450091
  eigenvalues    EBANDS =      -259.35138183
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.57521736 eV

  energy without entropy =     -176.57971827  energy(sigma->0) =     -176.57671767


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




----------------------------------------- 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    0.68

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.3676948E-03  (-0.4167665E-03)
 number of electron     112.0000030 magnetization 
 augmentation part       25.2472763 magnetization 

 Broyden mixing:
  rms(total) = 0.14822E-02    rms(broyden)= 0.14786E-02
  rms(prec ) = 0.16849E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0706
  1.0706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.42810514
  -Hartree energ DENC   =      -943.52679292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.22951276
  PAW double counting   =     15320.69315117   -14468.07703608
  entropy T*S    EENTRO =         0.00450090
  eigenvalues    EBANDS =      -259.34292068
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.57558506 eV

  energy without entropy =     -176.58008596  energy(sigma->0) =     -176.57708536


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




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


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

 eigenvalue-minimisations  :   802
 total energy-change (2. order) : 0.7871562E-05  (-0.9667087E-05)
 number of electron     112.0000030 magnetization 
 augmentation part       25.2472763 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.42810514
  -Hartree energ DENC   =      -943.51890717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.22972134
  PAW double counting   =     15320.86610602   -14468.25021557
  entropy T*S    EENTRO =         0.00450090
  eigenvalues    EBANDS =      -259.35036534
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.57557719 eV

  energy without entropy =     -176.58007808  energy(sigma->0) =     -176.57707749


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




 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 -36.6727       2 -36.7665       3 -36.4012       4 -36.2894       5 -34.1795
       6 -33.8506       7 -33.8542       8 -33.8428       9 -34.6986      10 -35.1236
      11 -34.6207      12 -34.4342      13 -38.6109      14 -38.7378      15 -38.7602
      16 -38.4193
 
 
 
 E-fermi :   6.4770     XC(G=0): -12.6517     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8224      2.00000
      2     -24.6729      2.00000
      3     -24.5677      2.00000
      4     -24.5110      2.00000
      5     -24.4795      2.00000
      6     -24.3559      2.00000
      7     -24.3014      2.00000
      8     -24.1970      2.00000
      9     -24.1681      2.00000
     10     -24.1066      2.00000
     11     -23.8047      2.00000
     12     -23.7078      2.00000
     13      -1.4263      2.00000
     14       1.2602      2.00000
     15       1.3915      2.00000
     16       1.5480      2.00000
     17       1.8363      2.00000
     18       1.8774      2.00000
     19       1.9864      2.00000
     20       2.0716      2.00000
     21       2.2423      2.00000
     22       2.3345      2.00000
     23       2.4927      2.00000
     24       2.5933      2.00000
     25       2.6627      2.00000
     26       2.8567      2.00000
     27       2.9466      2.00000
     28       3.1637      2.00000
     29       3.3086      2.00000
     30       3.3356      2.00000
     31       3.3589      2.00000
     32       3.5292      2.00000
     33       3.6240      2.00000
     34       3.6519      2.00000
     35       3.8053      2.00000
     36       3.8713      2.00000
     37       3.9164      2.00000
     38       4.1036      2.00000
     39       4.2324      2.00000
     40       4.3974      2.00000
     41       4.4405      2.00000
     42       4.5834      2.00000
     43       4.7266      2.00000
     44       4.7493      2.00000
     45       4.8799      2.00000
     46       4.9596      2.00000
     47       5.2251      2.00000
     48       5.2551      2.00000
     49       5.3666      2.00000
     50       5.5333      2.00000
     51       5.6057      2.00000
     52       5.6892      2.00000
     53       5.7814      2.00000
     54       5.9664      2.00000
     55       6.0768      2.00000
     56       6.2091      2.00001
     57       6.5423     -0.00001
     58       6.9125     -0.00000
     59       7.1905     -0.00000
     60       7.2553     -0.00000
     61       7.3533     -0.00000
     62       7.5208     -0.00000
     63       7.5876     -0.00000
     64       7.7401     -0.00000
     65       7.8294     -0.00000
     66       7.8728     -0.00000
     67       8.1003     -0.00000
     68       8.1881     -0.00000
     69       8.2992     -0.00000
     70       8.4143     -0.00000
     71       8.6491      0.00000
     72       8.8323      0.00000
     73       8.8794      0.00000
     74       9.0254      0.00000
     75       9.1053      0.00000
     76       9.2561      0.00000
     77       9.4159      0.00000
     78       9.5452      0.00000
     79       9.6561      0.00000
     80       9.7350      0.00000
     81       9.7865      0.00000
     82       9.9123      0.00000
     83      10.0920      0.00000
     84      10.1747      0.00000
     85      10.2492      0.00000
     86      10.3403      0.00000
     87      10.4666      0.00000
     88      10.5537      0.00000
     89      10.6508      0.00000
     90      10.7827      0.00000
     91      10.8131      0.00000
     92      10.9590      0.00000
     93      11.1509      0.00000
     94      11.1756      0.00000
     95      11.4598      0.00000
     96      11.5078      0.00000
     97      11.6161      0.00000
     98      11.7007      0.00000
     99      11.8540      0.00000
    100      11.9342      0.00000
    101      12.2058      0.00000
    102      12.3090      0.00000
    103      12.5930      0.00000
    104      12.6575      0.00000
    105      13.1997      0.00000
    106      15.1328      0.00000
    107      15.2338      0.00000
    108      15.6063      0.00000
    109      16.0933      0.00000
    110      16.1665      0.00000
    111      16.5483      0.00000
    112      16.7176      0.00000
    113      17.1343      0.00000
    114      17.4415      0.00000
    115      17.8107      0.00000
    116      17.9669      0.00000
    117      18.1107      0.00000
    118      18.2777      0.00000
    119      18.8751      0.00000
    120      19.1192      0.00000
    121      19.2970      0.00000
    122      19.6199      0.00000
    123      19.7675      0.00000
    124      19.8748      0.00000
    125      19.9631      0.00000
    126      20.2643      0.00000
    127      20.3042      0.00000
    128      20.3906      0.00000
    129      20.4911      0.00000
    130      20.6009      0.00000
    131      20.6950      0.00000
    132      21.0689      0.00000
    133      21.1898      0.00000
    134      21.4655      0.00000
    135      21.7051      0.00000
    136      21.8085      0.00000
    137      21.9481      0.00000
    138      22.1844      0.00000
    139      22.4699      0.00000
    140      22.5648      0.00000
    141      22.6983      0.00000
    142      22.9143      0.00000
    143      22.9363      0.00000
    144      23.0972      0.00000
    145      23.2395      0.00000
    146      23.4694      0.00000
    147      23.8195      0.00000
    148      24.1750      0.00000
    149      24.3380      0.00000
    150      24.4404      0.00000
    151      24.5781      0.00000
    152      24.6575      0.00000
    153      24.9775      0.00000
    154      25.1628      0.00000
    155      25.4520      0.00000
    156      25.6751      0.00000
    157      25.7732      0.00000
    158      25.9763      0.00000
    159      25.9854      0.00000
    160      26.1280      0.00000
    161      26.4488      0.00000
    162      26.6600      0.00000
    163      26.9080      0.00000
    164      27.0435      0.00000
    165      27.4437      0.00000
    166      27.6462      0.00000
    167      27.8236      0.00000
    168      28.0308      0.00000
    169      28.1879      0.00000
    170      28.3259      0.00000
    171      28.5155      0.00000
    172      28.8058      0.00000
    173      28.9057      0.00000
    174      29.1048      0.00000
    175      29.2981      0.00000
    176      29.5861      0.00000
    177      29.6631      0.00000
    178      29.9000      0.00000
    179      29.9660      0.00000
    180      30.1741      0.00000
    181      30.4439      0.00000
    182      30.5755      0.00000
    183      30.9254      0.00000
    184      31.2166      0.00000
    185      31.2821      0.00000
    186      31.4561      0.00000
    187      31.6462      0.00000
    188      31.7160      0.00000
    189      31.8833      0.00000
    190      32.2348      0.00000
    191      32.3551      0.00000
    192      32.6594      0.00000
    193      32.7218      0.00000
    194      32.8083      0.00000
    195      33.0752      0.00000
    196      33.1270      0.00000
    197      33.2206      0.00000
    198      33.5443      0.00000
    199      33.6089      0.00000
    200      33.7746      0.00000
    201      33.8753      0.00000
    202      34.0004      0.00000
    203      34.0739      0.00000
    204      34.1924      0.00000
    205      34.3452      0.00000
    206      34.4791      0.00000
    207      34.5995      0.00000
    208      34.7605      0.00000
    209      34.8142      0.00000
    210      35.0067      0.00000
    211      35.0739      0.00000
    212      35.3130      0.00000
    213      35.3549      0.00000
    214      35.5366      0.00000
    215      35.5950      0.00000
    216      35.8206      0.00000
    217      35.9528      0.00000
    218      36.0859      0.00000
    219      36.3418      0.00000
    220      36.4631      0.00000
    221      36.5797      0.00000
    222      36.7363      0.00000
    223      36.8918      0.00000
    224      36.9311      0.00000
    225      37.0794      0.00000
    226      37.3787      0.00000
    227      37.5003      0.00000
    228      37.6342      0.00000
    229      37.8413      0.00000
    230      37.8995      0.00000
    231      38.0887      0.00000
    232      38.2206      0.00000
    233      38.4535      0.00000
    234      38.5500      0.00000
    235      38.6292      0.00000
    236      38.7511      0.00000
    237      38.8460      0.00000
    238      39.0016      0.00000
    239      39.0797      0.00000
    240      39.2582      0.00000
    241      39.3577      0.00000
    242      39.4222      0.00000
    243      39.4765      0.00000
    244      39.5537      0.00000
    245      39.7046      0.00000
    246      39.8868      0.00000
    247      40.1665      0.00000
    248      40.4032      0.00000
    249      40.4650      0.00000
    250      40.6544      0.00000
    251      40.8039      0.00000
    252      40.9330      0.00000
    253      41.0922      0.00000
    254      41.1399      0.00000
    255      41.2535      0.00000
    256      41.5117      0.00000
    257      41.5465      0.00000
    258      41.6027      0.00000
    259      41.6517      0.00000
    260      41.7212      0.00000
    261      41.7311      0.00000
    262      41.7733      0.00000
    263      41.7829      0.00000
    264      41.8190      0.00000
    265      41.8376      0.00000
    266      41.8697      0.00000
    267      41.8774      0.00000
    268      41.8912      0.00000
    269      41.9352      0.00000
    270      41.9720      0.00000
    271      42.0087      0.00000
    272      42.0202      0.00000
    273      42.0293      0.00000
    274      42.0394      0.00000
    275      42.0585      0.00000
    276      42.0967      0.00000
    277      42.1286      0.00000
    278      42.1758      0.00000
    279      42.1994      0.00000
    280      42.2282      0.00000
    281      42.2764      0.00000
    282      42.2848      0.00000
    283      42.3514      0.00000
    284      42.3686      0.00000
    285      42.3992      0.00000
    286      42.4524      0.00000
    287      42.4949      0.00000
    288      42.5045      0.00000
    289      42.5715      0.00000
    290      42.7231      0.00000
    291      42.7531      0.00000
    292      42.9440      0.00000
    293      43.1422      0.00000
    294      43.1999      0.00000
    295      43.3321      0.00000
    296      43.5695      0.00000
    297      43.7409      0.00000
    298      43.8411      0.00000
    299      44.0784      0.00000
    300      44.0904      0.00000
    301      44.4113      0.00000
    302      44.7049      0.00000
    303      44.8206      0.00000
    304      44.8938      0.00000
    305      45.2552      0.00000
    306      45.4476      0.00000
    307      45.5555      0.00000
    308      45.6585      0.00000
    309      45.8514      0.00000
    310      45.8694      0.00000
    311      46.0630      0.00000
    312      46.1560      0.00000
    313      46.2402      0.00000
    314      46.4157      0.00000
    315      46.5222      0.00000
    316      46.6870      0.00000
    317      46.8417      0.00000
    318      46.9398      0.00000
    319      47.0619      0.00000
    320      47.1975      0.00000
    321      47.2618      0.00000
    322      47.3111      0.00000
    323      47.3824      0.00000
    324      47.4420      0.00000
    325      47.4581      0.00000
    326      47.5209      0.00000
    327      47.5668      0.00000
    328      47.6178      0.00000
    329      47.7198      0.00000
    330      47.7880      0.00000
    331      47.7901      0.00000
    332      47.8725      0.00000
    333      47.9031      0.00000
    334      47.9817      0.00000
    335      48.0915      0.00000
    336      48.2642      0.00000
    337      48.3849      0.00000
    338      48.4875      0.00000
    339      48.5785      0.00000
    340      48.8135      0.00000
    341      48.8485      0.00000
    342      48.9343      0.00000
    343      49.2307      0.00000
    344      49.4600      0.00000
    345      49.5555      0.00000
    346      49.7596      0.00000
    347      49.8812      0.00000
    348      49.9385      0.00000
    349      50.1014      0.00000
    350      50.3025      0.00000
    351      50.4466      0.00000
    352      50.6714      0.00000
    353      50.8376      0.00000
    354      50.9909      0.00000
    355      51.2620      0.00000
    356      51.3631      0.00000
    357      51.3937      0.00000
    358      51.6553      0.00000
    359      51.7599      0.00000
    360      51.9272      0.00000
    361      52.0539      0.00000
    362      52.1106      0.00000
    363      52.2180      0.00000
    364      52.4324      0.00000
    365      52.5501      0.00000
    366      52.7196      0.00000
    367      52.7860      0.00000
    368      52.8829      0.00000
    369      52.9825      0.00000
    370      53.1354      0.00000
    371      53.2852      0.00000
    372      53.5296      0.00000
    373      53.6658      0.00000
    374      53.7243      0.00000
    375      53.8271      0.00000
    376      53.9440      0.00000
    377      54.1457      0.00000
    378      54.4392      0.00000
    379      54.6350      0.00000
    380      54.6878      0.00000
    381      54.8105      0.00000
    382      54.8880      0.00000
    383      55.0887      0.00000
    384      55.2113      0.00000
    385      55.4278      0.00000
    386      55.4421      0.00000
    387      55.4966      0.00000
    388      55.8363      0.00000
    389      55.8872      0.00000
    390      55.9712      0.00000
    391      56.0649      0.00000
    392      56.3101      0.00000
    393      56.4363      0.00000
    394      56.5108      0.00000
    395      56.6188      0.00000
    396      56.7791      0.00000
    397      56.9193      0.00000
    398      57.0555      0.00000
    399      57.1141      0.00000
    400      57.2284      0.00000
    401      57.4896      0.00000
    402      57.5677      0.00000
    403      57.6614      0.00000
    404      57.8544      0.00000
    405      57.8805      0.00000
    406      57.9913      0.00000
    407      58.1121      0.00000
    408      58.2846      0.00000
    409      58.5892      0.00000
    410      58.7249      0.00000
    411      58.7680      0.00000
    412      58.8115      0.00000
    413      58.8570      0.00000
    414      59.0798      0.00000
    415      59.2679      0.00000
    416      59.4962      0.00000
    417      59.5202      0.00000
    418      59.6956      0.00000
    419      59.7549      0.00000
    420      59.9634      0.00000
    421      60.1299      0.00000
    422      60.2131      0.00000
    423      60.4614      0.00000
    424      60.5660      0.00000
    425      60.6211      0.00000
    426      60.6946      0.00000
    427      60.8741      0.00000
    428      61.1009      0.00000
    429      61.1845      0.00000
    430      61.3700      0.00000
    431      61.4534      0.00000
    432      61.5481      0.00000
    433      61.7162      0.00000
    434      61.8331      0.00000
    435      61.9778      0.00000
    436      62.1606      0.00000
    437      62.2185      0.00000
    438      62.3054      0.00000
    439      62.4907      0.00000
    440      62.7783      0.00000
    441      62.9064      0.00000
    442      63.0225      0.00000
    443      63.2061      0.00000
    444      63.2783      0.00000
    445      63.3999      0.00000
    446      63.5246      0.00000
    447      63.7393      0.00000
    448      63.8130      0.00000
    449      63.8914      0.00000
    450      64.0156      0.00000
    451      64.2887      0.00000
    452      64.3162      0.00000
    453      64.3955      0.00000
    454      64.5088      0.00000
    455      64.5422      0.00000
    456      64.5708      0.00000
    457      64.8170      0.00000
    458      64.8637      0.00000
    459      65.0458      0.00000
    460      65.1389      0.00000
    461      65.2291      0.00000
    462      65.3583      0.00000
    463      65.4100      0.00000
    464      65.5299      0.00000
    465      65.7871      0.00000
    466      65.8204      0.00000
    467      65.9815      0.00000
    468      66.3262      0.00000
    469      66.3465      0.00000
    470      66.5274      0.00000
    471      66.6268      0.00000
    472      66.9699      0.00000
    473      67.1907      0.00000
    474      67.2164      0.00000
    475      67.3725      0.00000
    476      67.4196      0.00000
    477      67.7241      0.00000
    478      67.8865      0.00000
    479      68.2194      0.00000
    480      68.3518      0.00000
    481      68.6670      0.00000
    482      68.8592      0.00000
    483      69.1389      0.00000
    484      69.2903      0.00000
    485      69.3803      0.00000
    486      69.7845      0.00000
    487      69.8160      0.00000
    488      69.9689      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
 -7.280   0.034   0.012  -0.014   0.004  -7.505   0.033   0.011
  0.034  -7.264   0.002  -0.020   0.009   0.033  -7.489   0.002
  0.012   0.002  -7.263   0.011   0.004   0.011   0.002  -7.488
 -0.014  -0.020   0.011  -7.260   0.022  -0.014  -0.020   0.011
  0.004   0.009   0.004   0.022  -7.286   0.004   0.009   0.004
 -7.505   0.033   0.011  -0.014   0.004  -7.719   0.033   0.011
  0.033  -7.489   0.002  -0.020   0.009   0.033  -7.704   0.002
  0.011   0.002  -7.488   0.011   0.004   0.011   0.002  -7.703
 -0.014  -0.020   0.011  -7.485   0.021  -0.014  -0.020   0.011
  0.004   0.009   0.004   0.021  -7.510   0.004   0.009   0.004
  0.012   0.007  -0.007  -0.019  -0.002   0.012   0.007  -0.007
  0.024   0.014  -0.014  -0.038  -0.004   0.024   0.014  -0.014
 -0.035   0.003   0.001  -0.001  -0.007  -0.035   0.003   0.001
 -0.001   0.016   0.014  -0.034   0.002  -0.001   0.017   0.014
  0.008  -0.001   0.015   0.007  -0.026   0.008  -0.001   0.015
 -0.044   0.005   0.001  -0.001  -0.009  -0.044   0.006   0.001
 -0.001   0.020   0.019  -0.044   0.003  -0.001   0.021   0.019
  0.010  -0.001   0.020   0.011  -0.034   0.010  -0.001   0.020
 total augmentation occupancy for first ion, spin component:           1
  1.605  -0.226   0.053   0.169   0.270  -2.584   0.272  -0.035  -0.250  -0.309   0.042  -0.013  -0.012  -0.022  -0.039   0.010
 -0.226   2.098   0.368   0.124  -0.072   0.280  -3.063  -0.374  -0.210   0.070  -0.078  -0.001  -0.024  -0.027  -0.020   0.002
  0.053   0.368   1.587  -0.008   0.174  -0.020  -0.379  -2.360  -0.050  -0.361  -0.018   0.017   0.026  -0.001  -0.013  -0.002
  0.169   0.124  -0.008   1.515   0.094  -0.245  -0.195  -0.053  -2.319  -0.098  -0.113   0.010  -0.054   0.027   0.006   0.005
  0.270  -0.072   0.174   0.094   1.495  -0.322   0.067  -0.350  -0.088  -2.358   0.209  -0.003   0.053   0.015  -0.007  -0.003
 -2.584   0.280  -0.020  -0.245  -0.322   4.466  -0.124  -0.087   0.267   0.335  -0.030   0.032  -0.013   0.032   0.030  -0.016
  0.272  -3.063  -0.379  -0.195   0.067  -0.124   4.948   0.460   0.146  -0.108   0.170   0.016   0.035   0.027   0.035  -0.004
 -0.035  -0.374  -2.360  -0.053  -0.350  -0.087   0.460   4.046   0.036   0.646   0.017  -0.023  -0.004   0.034   0.015   0.002
 -0.250  -0.210  -0.050  -2.319  -0.088   0.267   0.146   0.036   4.085   0.070   0.103  -0.034   0.044  -0.027  -0.045  -0.004
 -0.309   0.070  -0.361  -0.098  -2.358   0.335  -0.108   0.646   0.070   4.098  -0.359  -0.001  -0.064  -0.037   0.009   0.002
  0.042  -0.078  -0.018  -0.113   0.209  -0.030   0.170   0.017   0.103  -0.359   1.910  -0.074  -0.006   0.050   0.030   0.003
 -0.013  -0.001   0.017   0.010  -0.003   0.032   0.016  -0.023  -0.034  -0.001  -0.074   0.005  -0.001   0.000   0.002  -0.000
 -0.012  -0.024   0.026  -0.054   0.053  -0.013   0.035  -0.004   0.044  -0.064  -0.006  -0.001   0.304  -0.006   0.002  -0.031
 -0.022  -0.027  -0.001   0.027   0.015   0.032   0.027   0.034  -0.027  -0.037   0.050   0.000  -0.006   0.294   0.011   0.002
 -0.039  -0.020  -0.013   0.006  -0.007   0.030   0.035   0.015  -0.045   0.009   0.030   0.002   0.002   0.011   0.238   0.001
  0.010   0.002  -0.002   0.005  -0.003  -0.016  -0.004   0.002  -0.004   0.002   0.003  -0.000  -0.031   0.002   0.001   0.003
  0.003   0.000   0.000   0.001  -0.003  -0.003   0.008   0.003  -0.012   0.006  -0.002   0.000   0.002  -0.032  -0.001  -0.000
  0.003   0.002  -0.002  -0.002   0.005  -0.001  -0.003   0.003   0.008  -0.009  -0.007  -0.000   0.001  -0.001  -0.028  -0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.843E+00 0.402E+02 0.784E+02   0.250E+01 -.409E+02 -.789E+02   -.362E+00 0.752E+00 -.761E+00   -.401E-02 -.174E-02 -.262E-02
   0.204E+02 -.329E+02 0.398E+02   -.204E+02 0.312E+02 -.416E+02   0.199E+00 0.576E+00 0.191E+01   -.512E-02 -.107E-02 -.223E-02
   -.431E+02 0.294E+02 0.173E+02   0.428E+02 -.303E+02 -.174E+02   0.111E+01 0.754E+00 -.500E+00   0.566E-02 0.858E-03 0.205E-03
   0.476E+02 -.104E+01 -.599E+02   -.452E+02 0.397E+01 0.610E+02   -.213E+01 -.206E+01 -.858E+00   -.308E-02 0.275E-02 0.929E-03
   0.321E+02 -.362E+02 0.926E+02   -.296E+02 0.338E+02 -.939E+02   -.103E+01 0.132E+01 0.156E+01   0.355E-02 0.523E-02 -.597E-02
   0.814E+02 0.467E+02 -.745E+02   -.842E+02 -.445E+02 0.733E+02   0.134E+01 -.121E+01 -.987E+00   0.885E-03 -.557E-02 0.589E-02
   -.525E+02 -.902E+02 0.540E+02   0.540E+02 0.928E+02 -.541E+02   -.736E+00 -.245E+01 -.561E+00   0.857E-02 -.657E-03 -.358E-02
   -.800E+02 0.403E+02 -.922E+02   0.798E+02 -.400E+02 0.942E+02   -.538E+00 0.800E+00 -.867E+00   -.132E-02 -.459E-02 0.389E-02
   -.236E+02 -.162E+02 0.377E+02   0.230E+02 0.170E+02 -.378E+02   0.321E+00 -.647E+00 -.199E+00   -.974E-03 0.201E-02 -.215E-02
   0.507E+02 0.140E+02 -.144E+02   -.503E+02 -.140E+02 0.148E+02   -.158E+01 0.325E+00 -.904E-01   -.178E-02 0.296E-03 0.198E-02
   0.319E+02 -.246E+02 -.159E+02   -.316E+02 0.249E+02 0.163E+02   -.108E+01 0.772E+00 0.246E+00   -.246E-02 -.352E-03 0.195E-02
   -.412E+02 0.393E+01 -.412E+02   0.410E+02 -.505E+01 0.429E+02   0.474E+00 -.874E+00 -.930E+00   -.105E-02 0.170E-02 0.229E-02
   -.174E+02 0.463E+02 -.458E+02   0.172E+02 -.466E+02 0.469E+02   0.984E+00 -.137E+01 0.635E+00   0.254E-02 0.650E-04 0.159E-02
   0.372E+01 -.364E+02 -.308E+02   -.389E+01 0.363E+02 0.317E+02   0.495E+00 0.977E+00 -.646E+00   0.334E-02 0.160E-02 0.322E-02
   0.397E+02 0.374E+02 0.418E+02   -.415E+02 -.369E+02 -.433E+02   -.787E+00 -.748E+00 0.153E+01   0.221E-02 -.238E-02 -.277E-02
   -.469E+02 -.184E+02 0.133E+02   0.463E+02 0.183E+02 -.141E+02   0.124E+01 0.721E+00 0.436E+00   0.955E-03 -.151E-02 -.853E-03
 -----------------------------------------------------------------------------------------------
   0.208E+01 0.237E+01 0.878E-01   0.711E-14 0.142E-13 -.533E-14   -.209E+01 -.236E+01 -.873E-01   0.790E-02 -.334E-02 0.178E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.10252      2.36714      0.96000         1.293557      0.100753     -1.335787
      1.77722      4.64381      1.63782         0.203978     -1.061765      0.101792
      4.97643      1.16730      2.32846         0.828237     -0.145963     -0.614563
      2.32094      0.29428      2.57368         0.236621      0.876947      0.228265
      3.46456      0.19066      0.36405         1.516223     -1.089728      0.245986
      3.45746      2.97399      3.05722        -1.490373      0.931470     -2.139232
      5.06930      4.65190      1.91508         0.804876      0.111366     -0.648981
      0.28328      3.12227      3.31131        -0.656435      1.065686      1.115389
      0.20841      0.09709      0.37744        -0.289904      0.078962     -0.318493
      2.46542      1.55496      4.98510        -1.182258      0.341091      0.336689
      2.10878      4.73284      4.96085        -0.793102      1.082495      0.655593
      0.15917      0.04552      3.70955         0.255978     -1.988708      0.717919
      5.46133      1.84823      5.19546         0.840726     -1.603764      1.734266
      4.39766      5.54636      4.41661         0.329962      0.861526      0.286066
      3.83905      3.47715      6.42682        -2.587915     -0.231024      0.039270
      6.22283      4.21012      5.88466         0.689398      0.673524     -0.401872
 -----------------------------------------------------------------------------------
    total drift:                               -0.000430      0.002869      0.002307


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.57557719 eV

  energy  without entropy=     -176.58007808  energy(sigma->0) =     -176.57707749
 
 d Force = 0.4818534E-02[-0.397E-02, 0.136E-01]  d Energy = 0.4847756E-02-0.292E-04
 d Force = 0.2250390E+01[ 0.214E+01, 0.236E+01]  d Ewald  = 0.2250427E+01-0.365E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9986

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.575577  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.830557 eV

  maximum distance moved by ions :      0.21E-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    3.40


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: 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    1.39

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.8190377E-03  (-0.2524997E-03)
 number of electron     112.0000025 magnetization 
 augmentation part       25.2479872 magnetization 

 Broyden mixing:
  rms(total) = 0.21192E-02    rms(broyden)= 0.21138E-02
  rms(prec ) = 0.25870E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6537.59016058
  -Hartree energ DENC   =      -941.40312491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.24313292
  PAW double counting   =     15312.77283879   -14460.12850686
  entropy T*S    EENTRO =         0.00450235
  eigenvalues    EBANDS =      -259.31995043
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.57640410 eV

  energy without entropy =     -176.58090645  energy(sigma->0) =     -176.57790488


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




----------------------------------------- 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    0.38: 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) :-0.4299334E-03  (-0.4779922E-03)
 number of electron     112.0000025 magnetization 
 augmentation part       25.2476538 magnetization 

 Broyden mixing:
  rms(total) = 0.16456E-02    rms(broyden)= 0.16408E-02
  rms(prec ) = 0.24996E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  0.8077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6537.59016058
  -Hartree energ DENC   =      -941.41696121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.24263455
  PAW double counting   =     15313.13493702   -14460.49058138
  entropy T*S    EENTRO =         0.00450237
  eigenvalues    EBANDS =      -259.30706616
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.57683403 eV

  energy without entropy =     -176.58133640  energy(sigma->0) =     -176.57833482


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




----------------------------------------- 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    0.32: 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  :   800
 total energy-change (2. order) : 0.9353409E-05  (-0.1207877E-04)
 number of electron     112.0000025 magnetization 
 augmentation part       25.2476538 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6537.59016058
  -Hartree energ DENC   =      -941.40891655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.24286173
  PAW double counting   =     15313.25460826   -14460.61048572
  entropy T*S    EENTRO =         0.00450237
  eigenvalues    EBANDS =      -259.31464119
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.57682468 eV

  energy without entropy =     -176.58132705  energy(sigma->0) =     -176.57832547


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




 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 -36.6776       2 -36.7578       3 -36.4036       4 -36.2878       5 -34.1688
       6 -33.8558       7 -33.8567       8 -33.8490       9 -34.6974      10 -35.1147
      11 -34.6349      12 -34.4296      13 -38.6083      14 -38.7435      15 -38.7579
      16 -38.4176
 
 
 
 E-fermi :   6.4767     XC(G=0): -12.6518     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8133      2.00000
      2     -24.6664      2.00000
      3     -24.5562      2.00000
      4     -24.5052      2.00000
      5     -24.4717      2.00000
      6     -24.3592      2.00000
      7     -24.3044      2.00000
      8     -24.2002      2.00000
      9     -24.1726      2.00000
     10     -24.1079      2.00000
     11     -23.8216      2.00000
     12     -23.7148      2.00000
     13      -1.4268      2.00000
     14       1.2606      2.00000
     15       1.3879      2.00000
     16       1.5479      2.00000
     17       1.8385      2.00000
     18       1.8799      2.00000
     19       1.9900      2.00000
     20       2.0670      2.00000
     21       2.2434      2.00000
     22       2.3303      2.00000
     23       2.4951      2.00000
     24       2.5940      2.00000
     25       2.6635      2.00000
     26       2.8647      2.00000
     27       2.9496      2.00000
     28       3.1667      2.00000
     29       3.3126      2.00000
     30       3.3358      2.00000
     31       3.3526      2.00000
     32       3.5246      2.00000
     33       3.6216      2.00000
     34       3.6517      2.00000
     35       3.8048      2.00000
     36       3.8610      2.00000
     37       3.9175      2.00000
     38       4.1009      2.00000
     39       4.2321      2.00000
     40       4.4011      2.00000
     41       4.4488      2.00000
     42       4.5862      2.00000
     43       4.7127      2.00000
     44       4.7550      2.00000
     45       4.8786      2.00000
     46       4.9542      2.00000
     47       5.2192      2.00000
     48       5.2545      2.00000
     49       5.3649      2.00000
     50       5.5543      2.00000
     51       5.6065      2.00000
     52       5.6908      2.00000
     53       5.7818      2.00000
     54       5.9626      2.00000
     55       6.0851      2.00000
     56       6.2127      2.00002
     57       6.5420     -0.00002
     58       6.9125     -0.00000
     59       7.2088     -0.00000
     60       7.2553     -0.00000
     61       7.3423     -0.00000
     62       7.5229     -0.00000
     63       7.5850     -0.00000
     64       7.7360     -0.00000
     65       7.8207     -0.00000
     66       7.8723     -0.00000
     67       8.0897     -0.00000
     68       8.1843     -0.00000
     69       8.2939     -0.00000
     70       8.4116     -0.00000
     71       8.6527      0.00000
     72       8.8480      0.00000
     73       8.8669      0.00000
     74       9.0418      0.00000
     75       9.0927      0.00000
     76       9.2563      0.00000
     77       9.4097      0.00000
     78       9.5438      0.00000
     79       9.6563      0.00000
     80       9.7509      0.00000
     81       9.7841      0.00000
     82       9.9185      0.00000
     83      10.0912      0.00000
     84      10.1805      0.00000
     85      10.2453      0.00000
     86      10.3359      0.00000
     87      10.4762      0.00000
     88      10.5442      0.00000
     89      10.6573      0.00000
     90      10.7751      0.00000
     91      10.8146      0.00000
     92      10.9611      0.00000
     93      11.1402      0.00000
     94      11.1651      0.00000
     95      11.4415      0.00000
     96      11.5112      0.00000
     97      11.6199      0.00000
     98      11.7064      0.00000
     99      11.8678      0.00000
    100      11.9260      0.00000
    101      12.1989      0.00000
    102      12.3085      0.00000
    103      12.5916      0.00000
    104      12.6614      0.00000
    105      13.2028      0.00000
    106      15.1353      0.00000
    107      15.2328      0.00000
    108      15.6041      0.00000
    109      16.0990      0.00000
    110      16.1739      0.00000
    111      16.5496      0.00000
    112      16.7217      0.00000
    113      17.1299      0.00000
    114      17.4517      0.00000
    115      17.8070      0.00000
    116      17.9810      0.00000
    117      18.1160      0.00000
    118      18.2761      0.00000
    119      18.8763      0.00000
    120      19.1193      0.00000
    121      19.2937      0.00000
    122      19.6113      0.00000
    123      19.7503      0.00000
    124      19.8852      0.00000
    125      19.9574      0.00000
    126      20.2712      0.00000
    127      20.3069      0.00000
    128      20.3748      0.00000
    129      20.4837      0.00000
    130      20.6048      0.00000
    131      20.7017      0.00000
    132      21.0576      0.00000
    133      21.1936      0.00000
    134      21.4490      0.00000
    135      21.7140      0.00000
    136      21.8261      0.00000
    137      21.9413      0.00000
    138      22.1820      0.00000
    139      22.4698      0.00000
    140      22.5732      0.00000
    141      22.6930      0.00000
    142      22.9129      0.00000
    143      22.9367      0.00000
    144      23.1058      0.00000
    145      23.2513      0.00000
    146      23.4710      0.00000
    147      23.8192      0.00000
    148      24.1824      0.00000
    149      24.3395      0.00000
    150      24.4322      0.00000
    151      24.5736      0.00000
    152      24.6377      0.00000
    153      24.9689      0.00000
    154      25.1815      0.00000
    155      25.4483      0.00000
    156      25.6672      0.00000
    157      25.7875      0.00000
    158      25.9664      0.00000
    159      25.9871      0.00000
    160      26.1489      0.00000
    161      26.4371      0.00000
    162      26.6593      0.00000
    163      26.9266      0.00000
    164      27.0393      0.00000
    165      27.4183      0.00000
    166      27.6483      0.00000
    167      27.8282      0.00000
    168      28.0195      0.00000
    169      28.1703      0.00000
    170      28.3224      0.00000
    171      28.5201      0.00000
    172      28.8061      0.00000
    173      28.9167      0.00000
    174      29.1218      0.00000
    175      29.2844      0.00000
    176      29.6011      0.00000
    177      29.6763      0.00000
    178      29.9118      0.00000
    179      29.9660      0.00000
    180      30.1651      0.00000
    181      30.4487      0.00000
    182      30.5592      0.00000
    183      30.9226      0.00000
    184      31.2021      0.00000
    185      31.2743      0.00000
    186      31.4438      0.00000
    187      31.6512      0.00000
    188      31.7020      0.00000
    189      31.8999      0.00000
    190      32.2354      0.00000
    191      32.3722      0.00000
    192      32.6374      0.00000
    193      32.7222      0.00000
    194      32.8141      0.00000
    195      33.0841      0.00000
    196      33.1240      0.00000
    197      33.2182      0.00000
    198      33.5293      0.00000
    199      33.5786      0.00000
    200      33.7795      0.00000
    201      33.8753      0.00000
    202      33.9799      0.00000
    203      34.0780      0.00000
    204      34.1901      0.00000
    205      34.3427      0.00000
    206      34.4880      0.00000
    207      34.5988      0.00000
    208      34.7550      0.00000
    209      34.8183      0.00000
    210      35.0073      0.00000
    211      35.0676      0.00000
    212      35.3098      0.00000
    213      35.3538      0.00000
    214      35.5205      0.00000
    215      35.6084      0.00000
    216      35.8158      0.00000
    217      35.9547      0.00000
    218      36.0879      0.00000
    219      36.3521      0.00000
    220      36.4463      0.00000
    221      36.5935      0.00000
    222      36.7394      0.00000
    223      36.9075      0.00000
    224      36.9315      0.00000
    225      37.0763      0.00000
    226      37.3996      0.00000
    227      37.5063      0.00000
    228      37.6503      0.00000
    229      37.8353      0.00000
    230      37.8757      0.00000
    231      38.1002      0.00000
    232      38.2109      0.00000
    233      38.4572      0.00000
    234      38.5295      0.00000
    235      38.6304      0.00000
    236      38.7457      0.00000
    237      38.8463      0.00000
    238      38.9870      0.00000
    239      39.0862      0.00000
    240      39.2572      0.00000
    241      39.3621      0.00000
    242      39.4343      0.00000
    243      39.5034      0.00000
    244      39.5502      0.00000
    245      39.6883      0.00000
    246      39.8953      0.00000
    247      40.1749      0.00000
    248      40.4088      0.00000
    249      40.4859      0.00000
    250      40.6555      0.00000
    251      40.7969      0.00000
    252      40.9223      0.00000
    253      41.0988      0.00000
    254      41.1440      0.00000
    255      41.2543      0.00000
    256      41.5115      0.00000
    257      41.5509      0.00000
    258      41.5983      0.00000
    259      41.6489      0.00000
    260      41.7166      0.00000
    261      41.7336      0.00000
    262      41.7742      0.00000
    263      41.7857      0.00000
    264      41.8163      0.00000
    265      41.8391      0.00000
    266      41.8735      0.00000
    267      41.8796      0.00000
    268      41.8957      0.00000
    269      41.9384      0.00000
    270      41.9750      0.00000
    271      42.0096      0.00000
    272      42.0198      0.00000
    273      42.0285      0.00000
    274      42.0390      0.00000
    275      42.0575      0.00000
    276      42.0980      0.00000
    277      42.1286      0.00000
    278      42.1731      0.00000
    279      42.2016      0.00000
    280      42.2257      0.00000
    281      42.2701      0.00000
    282      42.2794      0.00000
    283      42.3441      0.00000
    284      42.3669      0.00000
    285      42.4023      0.00000
    286      42.4440      0.00000
    287      42.4917      0.00000
    288      42.5027      0.00000
    289      42.5800      0.00000
    290      42.7277      0.00000
    291      42.7587      0.00000
    292      42.9350      0.00000
    293      43.1165      0.00000
    294      43.2072      0.00000
    295      43.3215      0.00000
    296      43.5685      0.00000
    297      43.7568      0.00000
    298      43.8673      0.00000
    299      44.0733      0.00000
    300      44.0902      0.00000
    301      44.4230      0.00000
    302      44.7060      0.00000
    303      44.7935      0.00000
    304      44.8968      0.00000
    305      45.2564      0.00000
    306      45.4652      0.00000
    307      45.5571      0.00000
    308      45.6740      0.00000
    309      45.8682      0.00000
    310      45.8749      0.00000
    311      46.0531      0.00000
    312      46.1546      0.00000
    313      46.2500      0.00000
    314      46.4166      0.00000
    315      46.5139      0.00000
    316      46.6878      0.00000
    317      46.8379      0.00000
    318      46.9315      0.00000
    319      47.0677      0.00000
    320      47.2080      0.00000
    321      47.2528      0.00000
    322      47.3198      0.00000
    323      47.3818      0.00000
    324      47.4306      0.00000
    325      47.4634      0.00000
    326      47.5172      0.00000
    327      47.5716      0.00000
    328      47.6293      0.00000
    329      47.7327      0.00000
    330      47.7826      0.00000
    331      47.7963      0.00000
    332      47.8779      0.00000
    333      47.9029      0.00000
    334      47.9706      0.00000
    335      48.1118      0.00000
    336      48.2685      0.00000
    337      48.3652      0.00000
    338      48.4816      0.00000
    339      48.5736      0.00000
    340      48.8055      0.00000
    341      48.8531      0.00000
    342      48.9322      0.00000
    343      49.2064      0.00000
    344      49.4783      0.00000
    345      49.5549      0.00000
    346      49.7714      0.00000
    347      49.8992      0.00000
    348      49.9456      0.00000
    349      50.0864      0.00000
    350      50.2971      0.00000
    351      50.4387      0.00000
    352      50.6569      0.00000
    353      50.8236      0.00000
    354      50.9572      0.00000
    355      51.2670      0.00000
    356      51.3570      0.00000
    357      51.3955      0.00000
    358      51.6267      0.00000
    359      51.7680      0.00000
    360      51.9175      0.00000
    361      52.0435      0.00000
    362      52.1035      0.00000
    363      52.2365      0.00000
    364      52.4229      0.00000
    365      52.5688      0.00000
    366      52.6904      0.00000
    367      52.7743      0.00000
    368      52.9090      0.00000
    369      52.9860      0.00000
    370      53.1633      0.00000
    371      53.2882      0.00000
    372      53.5432      0.00000
    373      53.6458      0.00000
    374      53.6978      0.00000
    375      53.8279      0.00000
    376      53.9197      0.00000
    377      54.1443      0.00000
    378      54.4403      0.00000
    379      54.6239      0.00000
    380      54.6882      0.00000
    381      54.8247      0.00000
    382      54.8974      0.00000
    383      55.0843      0.00000
    384      55.2095      0.00000
    385      55.4148      0.00000
    386      55.4417      0.00000
    387      55.5208      0.00000
    388      55.8475      0.00000
    389      55.8908      0.00000
    390      55.9503      0.00000
    391      56.0847      0.00000
    392      56.3399      0.00000
    393      56.4515      0.00000
    394      56.5026      0.00000
    395      56.6376      0.00000
    396      56.7576      0.00000
    397      56.8985      0.00000
    398      57.0374      0.00000
    399      57.1081      0.00000
    400      57.2418      0.00000
    401      57.4863      0.00000
    402      57.5862      0.00000
    403      57.6677      0.00000
    404      57.8675      0.00000
    405      57.8926      0.00000
    406      57.9847      0.00000
    407      58.1276      0.00000
    408      58.2798      0.00000
    409      58.5798      0.00000
    410      58.7178      0.00000
    411      58.7806      0.00000
    412      58.8221      0.00000
    413      58.8454      0.00000
    414      59.0562      0.00000
    415      59.2700      0.00000
    416      59.4867      0.00000
    417      59.5272      0.00000
    418      59.6959      0.00000
    419      59.7727      0.00000
    420      59.9620      0.00000
    421      60.1276      0.00000
    422      60.2134      0.00000
    423      60.4710      0.00000
    424      60.5635      0.00000
    425      60.6272      0.00000
    426      60.6835      0.00000
    427      60.8653      0.00000
    428      61.0815      0.00000
    429      61.1791      0.00000
    430      61.3689      0.00000
    431      61.4648      0.00000
    432      61.5290      0.00000
    433      61.7173      0.00000
    434      61.8383      0.00000
    435      61.9684      0.00000
    436      62.1629      0.00000
    437      62.2524      0.00000
    438      62.2968      0.00000
    439      62.4965      0.00000
    440      62.7756      0.00000
    441      62.8918      0.00000
    442      63.0371      0.00000
    443      63.2095      0.00000
    444      63.2769      0.00000
    445      63.4080      0.00000
    446      63.5126      0.00000
    447      63.7635      0.00000
    448      63.8082      0.00000
    449      63.8907      0.00000
    450      64.0112      0.00000
    451      64.2773      0.00000
    452      64.3222      0.00000
    453      64.3839      0.00000
    454      64.5000      0.00000
    455      64.5558      0.00000
    456      64.6024      0.00000
    457      64.8144      0.00000
    458      64.8630      0.00000
    459      65.0234      0.00000
    460      65.1320      0.00000
    461      65.2210      0.00000
    462      65.3543      0.00000
    463      65.4098      0.00000
    464      65.5243      0.00000
    465      65.7861      0.00000
    466      65.8362      0.00000
    467      65.9877      0.00000
    468      66.3258      0.00000
    469      66.3473      0.00000
    470      66.5234      0.00000
    471      66.6484      0.00000
    472      66.9735      0.00000
    473      67.1858      0.00000
    474      67.2332      0.00000
    475      67.3713      0.00000
    476      67.4133      0.00000
    477      67.7240      0.00000
    478      67.8799      0.00000
    479      68.2446      0.00000
    480      68.3586      0.00000
    481      68.6533      0.00000
    482      68.8588      0.00000
    483      69.1203      0.00000
    484      69.2938      0.00000
    485      69.4046      0.00000
    486      69.7070      0.00000
    487      69.8530      0.00000
    488      70.0135      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
 -7.281   0.034   0.012  -0.014   0.004  -7.506   0.034   0.012
  0.034  -7.266   0.002  -0.020   0.009   0.034  -7.491   0.002
  0.012   0.002  -7.265   0.011   0.003   0.012   0.002  -7.489
 -0.014  -0.020   0.011  -7.261   0.022  -0.014  -0.020   0.011
  0.004   0.009   0.003   0.022  -7.287   0.004   0.009   0.003
 -7.506   0.034   0.012  -0.014   0.004  -7.720   0.033   0.012
  0.034  -7.491   0.002  -0.020   0.009   0.033  -7.705   0.002
  0.012   0.002  -7.489   0.011   0.003   0.012   0.002  -7.704
 -0.014  -0.020   0.011  -7.486   0.022  -0.014  -0.020   0.011
  0.004   0.009   0.003   0.022  -7.511   0.004   0.009   0.003
  0.012   0.007  -0.007  -0.019  -0.003   0.012   0.007  -0.007
  0.025   0.014  -0.014  -0.038  -0.005   0.025   0.014  -0.014
 -0.032   0.005  -0.001  -0.000  -0.011  -0.032   0.005  -0.001
 -0.000   0.019   0.015  -0.033   0.002  -0.000   0.019   0.016
  0.010  -0.000   0.014   0.008  -0.025   0.010  -0.000   0.014
 -0.041   0.008  -0.002  -0.001  -0.014  -0.041   0.008  -0.002
 -0.001   0.024   0.021  -0.042   0.002  -0.001   0.025   0.021
  0.014  -0.001   0.018   0.013  -0.032   0.014  -0.001   0.018
 total augmentation occupancy for first ion, spin component:           1
  1.619  -0.226   0.047   0.172   0.274  -2.602   0.276  -0.024  -0.257  -0.315   0.038  -0.014  -0.010  -0.023  -0.043   0.009
 -0.226   2.117   0.379   0.121  -0.078   0.284  -3.085  -0.387  -0.211   0.077  -0.082  -0.000  -0.022  -0.031  -0.019   0.001
  0.047   0.379   1.601  -0.012   0.172  -0.010  -0.392  -2.376  -0.046  -0.359  -0.020   0.018   0.023  -0.008  -0.013  -0.001
  0.172   0.121  -0.012   1.524   0.095  -0.252  -0.195  -0.049  -2.332  -0.098  -0.108   0.010  -0.055   0.023   0.005   0.005
  0.274  -0.078   0.172   0.095   1.505  -0.328   0.074  -0.348  -0.088  -2.371   0.206  -0.002   0.052   0.015  -0.013  -0.001
 -2.602   0.284  -0.010  -0.252  -0.328   4.488  -0.132  -0.099   0.279   0.341  -0.025   0.033  -0.014   0.031   0.035  -0.014
  0.276  -3.085  -0.392  -0.195   0.074  -0.132   4.971   0.475   0.149  -0.118   0.177   0.016   0.035   0.032   0.035  -0.002
 -0.024  -0.387  -2.376  -0.049  -0.348  -0.099   0.475   4.067   0.033   0.642   0.019  -0.024  -0.003   0.040   0.012   0.000
 -0.257  -0.211  -0.046  -2.332  -0.088   0.279   0.149   0.033   4.101   0.069   0.101  -0.034   0.045  -0.022  -0.045  -0.004
 -0.315   0.077  -0.359  -0.098  -2.371   0.341  -0.118   0.642   0.069   4.114  -0.354  -0.002  -0.063  -0.038   0.016  -0.000
  0.038  -0.082  -0.020  -0.108   0.206  -0.025   0.177   0.019   0.101  -0.354   1.910  -0.074  -0.005   0.051   0.030   0.004
 -0.014  -0.000   0.018   0.010  -0.002   0.033   0.016  -0.024  -0.034  -0.002  -0.074   0.006  -0.001   0.000   0.002  -0.000
 -0.010  -0.022   0.023  -0.055   0.052  -0.014   0.035  -0.003   0.045  -0.063  -0.005  -0.001   0.305  -0.006   0.003  -0.031
 -0.023  -0.031  -0.008   0.023   0.015   0.031   0.032   0.040  -0.022  -0.038   0.051   0.000  -0.006   0.292   0.012   0.002
 -0.043  -0.019  -0.013   0.005  -0.013   0.035   0.035   0.012  -0.045   0.016   0.030   0.002   0.003   0.012   0.240   0.001
  0.009   0.001  -0.001   0.005  -0.001  -0.014  -0.002   0.000  -0.004  -0.000   0.004  -0.000  -0.031   0.002   0.001   0.003
  0.003  -0.000   0.001   0.001  -0.003  -0.003   0.008   0.003  -0.012   0.006  -0.001   0.000   0.002  -0.032  -0.001  -0.000
  0.003   0.001  -0.001  -0.002   0.005   0.000  -0.003   0.003   0.009  -0.010  -0.007  -0.000   0.001  -0.001  -0.028  -0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.374E+00 0.411E+02 0.790E+02   0.123E+01 -.419E+02 -.797E+02   -.414E+00 0.798E+00 -.746E+00   -.458E-02 -.923E-03 -.535E-04
   0.203E+02 -.344E+02 0.400E+02   -.202E+02 0.330E+02 -.417E+02   0.123E+00 0.494E+00 0.198E+01   -.488E-02 -.432E-02 -.841E-03
   -.436E+02 0.268E+02 0.154E+02   0.433E+02 -.276E+02 -.154E+02   0.115E+01 0.830E+00 -.460E+00   0.430E-02 0.358E-02 0.396E-05
   0.470E+02 -.455E+00 -.594E+02   -.445E+02 0.331E+01 0.604E+02   -.221E+01 -.198E+01 -.831E+00   -.153E-02 0.448E-02 0.100E-03
   0.334E+02 -.343E+02 0.911E+02   -.309E+02 0.316E+02 -.920E+02   -.101E+01 0.136E+01 0.133E+01   0.211E-02 0.537E-02 -.245E-03
   0.781E+02 0.465E+02 -.765E+02   -.809E+02 -.445E+02 0.754E+02   0.131E+01 -.113E+01 -.965E+00   0.183E-02 -.276E-02 0.208E-02
   -.530E+02 -.880E+02 0.507E+02   0.546E+02 0.905E+02 -.506E+02   -.746E+00 -.244E+01 -.641E+00   0.749E-02 -.441E-02 0.217E-02
   -.760E+02 0.397E+02 -.926E+02   0.757E+02 -.394E+02 0.946E+02   -.427E+00 0.803E+00 -.897E+00   -.654E-03 -.594E-02 -.275E-03
   -.243E+02 -.169E+02 0.381E+02   0.237E+02 0.177E+02 -.383E+02   0.347E+00 -.589E+00 -.301E+00   -.436E-03 0.333E-02 -.672E-03
   0.510E+02 0.127E+02 -.125E+02   -.507E+02 -.126E+02 0.128E+02   -.156E+01 0.390E+00 -.775E-01   -.187E-02 0.176E-02 0.103E-02
   0.315E+02 -.240E+02 -.155E+02   -.311E+02 0.243E+02 0.160E+02   -.109E+01 0.720E+00 0.245E+00   -.203E-02 -.188E-02 0.658E-03
   -.406E+02 0.390E+01 -.412E+02   0.404E+02 -.497E+01 0.429E+02   0.475E+00 -.885E+00 -.940E+00   -.140E-02 0.209E-02 0.103E-02
   -.179E+02 0.457E+02 -.441E+02   0.177E+02 -.459E+02 0.452E+02   0.989E+00 -.139E+01 0.517E+00   0.269E-02 0.181E-02 0.507E-04
   0.366E+01 -.350E+02 -.299E+02   -.394E+01 0.349E+02 0.309E+02   0.492E+00 0.880E+00 -.665E+00   0.193E-02 -.116E-03 0.129E-02
   0.393E+02 0.367E+02 0.436E+02   -.412E+02 -.362E+02 -.451E+02   -.704E+00 -.622E+00 0.147E+01   0.166E-02 -.245E-02 -.168E-02
   -.472E+02 -.178E+02 0.144E+02   0.468E+02 0.178E+02 -.153E+02   0.129E+01 0.644E+00 0.466E+00   0.245E-02 -.347E-02 -.462E-03
 -----------------------------------------------------------------------------------------------
   0.198E+01 0.212E+01 0.521E+00   0.639E-13 0.213E-13 0.480E-13   -.199E+01 -.212E+01 -.522E+00   0.707E-02 -.384E-02 0.418E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.10521      2.37057      0.96215         1.181177     -0.035684     -1.410239
      1.77762      4.63554      1.63036         0.198090     -0.927462      0.213799
      4.97433      1.15962      2.31723         0.853170     -0.012345     -0.521567
      2.32017      0.28878      2.58017         0.243080      0.874054      0.109820
      3.46020      0.19897      0.35572         1.546301     -1.265256      0.477927
      3.45723      2.97410      3.05214        -1.440486      0.853917     -2.099690
      5.06599      4.66006      1.90824         0.787912      0.022482     -0.532969
      0.28903      3.12091      3.30843        -0.739292      1.123073      1.158918
      0.20792      0.09231      0.38345        -0.243332      0.207582     -0.427751
      2.46689      1.55412      4.98860        -1.205814      0.493547      0.188469
      2.10811      4.73360      4.96079        -0.753702      1.031421      0.668718
      0.16178      0.04709      3.70932         0.238528     -1.956222      0.707381
      5.46459      1.85041      5.19831         0.858587     -1.659967      1.608758
      4.40383      5.55182      4.41729         0.207153      0.807401      0.284883
      3.83687      3.47169      6.43301        -2.598174     -0.152351     -0.010192
      6.21366      4.21298      5.88268         0.868039      0.595290     -0.412578
 -----------------------------------------------------------------------------------
    total drift:                                0.001238     -0.000521      0.003687


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.57682468 eV

  energy  without entropy=     -176.58132705  energy(sigma->0) =     -176.57832547
 
 d Force = 0.1167708E-02[-0.769E-02, 0.100E-01]  d Energy = 0.1247489E-02-0.798E-04
 d Force = 0.2162018E+01[ 0.205E+01, 0.227E+01]  d Ewald  = 0.2162055E+01-0.370E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9997

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.576825  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.831804 eV

  maximum distance moved by ions :      0.21E-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= 1.990 BETA=-0.994
     LOOP+:  cpu time    3.43: real time    3.44


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.27: 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) : 0.2896980E-02  (-0.2169231E-03)
 number of electron     112.0000023 magnetization 
 augmentation part       25.2484500 magnetization 

 Broyden mixing:
  rms(total) = 0.29522E-02    rms(broyden)= 0.29488E-02
  rms(prec ) = 0.30416E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6539.63202623
  -Hartree energ DENC   =      -939.40536380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.25505459
  PAW double counting   =     15308.00506859   -14455.33352196
  entropy T*S    EENTRO =         0.00450304
  eigenvalues    EBANDS =      -259.28867256
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.57393705 eV

  energy without entropy =     -176.57844009  energy(sigma->0) =     -176.57543806


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




----------------------------------------- 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    0.38
    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) :-0.3557624E-03  (-0.4036715E-03)
 number of electron     112.0000023 magnetization 
 augmentation part       25.2484813 magnetization 

 Broyden mixing:
  rms(total) = 0.19852E-02    rms(broyden)= 0.19823E-02
  rms(prec ) = 0.21115E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4414
  1.4414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6539.63202623
  -Hartree energ DENC   =      -939.40247212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.25511937
  PAW double counting   =     15307.59176141   -14454.92061795
  entropy T*S    EENTRO =         0.00450307
  eigenvalues    EBANDS =      -259.29145208
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.57429281 eV

  energy without entropy =     -176.57879588  energy(sigma->0) =     -176.57579383


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




----------------------------------------- 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    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.64

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.6906244E-05  (-0.1078654E-04)
 number of electron     112.0000023 magnetization 
 augmentation part       25.2484813 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6539.63202623
  -Hartree energ DENC   =      -939.40770350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.25493562
  PAW double counting   =     15307.33101873   -14454.65967262
  entropy T*S    EENTRO =         0.00450304
  eigenvalues    EBANDS =      -259.28660017
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.57428591 eV

  energy without entropy =     -176.57878894  energy(sigma->0) =     -176.57578692


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




 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 -36.6841       2 -36.7485       3 -36.4077       4 -36.2856       5 -34.1578
       6 -33.8605       7 -33.8581       8 -33.8564       9 -34.6959      10 -35.1058
      11 -34.6482      12 -34.4252      13 -38.6067      14 -38.7483      15 -38.7549
      16 -38.4157
 
 
 
 E-fermi :   6.4783     XC(G=0): -12.6519     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8041      2.00000
      2     -24.6603      2.00000
      3     -24.5451      2.00000
      4     -24.4992      2.00000
      5     -24.4633      2.00000
      6     -24.3618      2.00000
      7     -24.3076      2.00000
      8     -24.2035      2.00000
      9     -24.1768      2.00000
     10     -24.1097      2.00000
     11     -23.8378      2.00000
     12     -23.7209      2.00000
     13      -1.4272      2.00000
     14       1.2606      2.00000
     15       1.3845      2.00000
     16       1.5474      2.00000
     17       1.8403      2.00000
     18       1.8820      2.00000
     19       1.9936      2.00000
     20       2.0627      2.00000
     21       2.2446      2.00000
     22       2.3264      2.00000
     23       2.4973      2.00000
     24       2.5945      2.00000
     25       2.6638      2.00000
     26       2.8726      2.00000
     27       2.9525      2.00000
     28       3.1696      2.00000
     29       3.3146      2.00000
     30       3.3353      2.00000
     31       3.3468      2.00000
     32       3.5214      2.00000
     33       3.6203      2.00000
     34       3.6511      2.00000
     35       3.8034      2.00000
     36       3.8510      2.00000
     37       3.9191      2.00000
     38       4.0973      2.00000
     39       4.2317      2.00000
     40       4.4052      2.00000
     41       4.4563      2.00000
     42       4.5893      2.00000
     43       4.6975      2.00000
     44       4.7620      2.00000
     45       4.8774      2.00000
     46       4.9482      2.00000
     47       5.2128      2.00000
     48       5.2543      2.00000
     49       5.3645      2.00000
     50       5.5746      2.00000
     51       5.6052      2.00000
     52       5.6947      2.00000
     53       5.7797      2.00000
     54       5.9603      2.00000
     55       6.0922      2.00000
     56       6.2156      2.00002
     57       6.5436     -0.00002
     58       6.9129     -0.00000
     59       7.2275     -0.00000
     60       7.2557     -0.00000
     61       7.3322     -0.00000
     62       7.5241     -0.00000
     63       7.5828     -0.00000
     64       7.7276     -0.00000
     65       7.8151     -0.00000
     66       7.8720     -0.00000
     67       8.0799     -0.00000
     68       8.1802     -0.00000
     69       8.2905     -0.00000
     70       8.4086     -0.00000
     71       8.6545      0.00000
     72       8.8502      0.00000
     73       8.8631      0.00000
     74       9.0610      0.00000
     75       9.0820      0.00000
     76       9.2565      0.00000
     77       9.4037      0.00000
     78       9.5414      0.00000
     79       9.6555      0.00000
     80       9.7655      0.00000
     81       9.7811      0.00000
     82       9.9267      0.00000
     83      10.0911      0.00000
     84      10.1841      0.00000
     85      10.2431      0.00000
     86      10.3307      0.00000
     87      10.4818      0.00000
     88      10.5381      0.00000
     89      10.6642      0.00000
     90      10.7673      0.00000
     91      10.8185      0.00000
     92      10.9635      0.00000
     93      11.1290      0.00000
     94      11.1559      0.00000
     95      11.4232      0.00000
     96      11.5143      0.00000
     97      11.6213      0.00000
     98      11.7148      0.00000
     99      11.8809      0.00000
    100      11.9191      0.00000
    101      12.1925      0.00000
    102      12.3083      0.00000
    103      12.5906      0.00000
    104      12.6650      0.00000
    105      13.2060      0.00000
    106      15.1375      0.00000
    107      15.2295      0.00000
    108      15.6021      0.00000
    109      16.1055      0.00000
    110      16.1810      0.00000
    111      16.5507      0.00000
    112      16.7279      0.00000
    113      17.1236      0.00000
    114      17.4613      0.00000
    115      17.8045      0.00000
    116      17.9957      0.00000
    117      18.1213      0.00000
    118      18.2746      0.00000
    119      18.8784      0.00000
    120      19.1189      0.00000
    121      19.2905      0.00000
    122      19.6026      0.00000
    123      19.7355      0.00000
    124      19.8939      0.00000
    125      19.9534      0.00000
    126      20.2783      0.00000
    127      20.3123      0.00000
    128      20.3600      0.00000
    129      20.4768      0.00000
    130      20.6081      0.00000
    131      20.7082      0.00000
    132      21.0466      0.00000
    133      21.1950      0.00000
    134      21.4314      0.00000
    135      21.7236      0.00000
    136      21.8452      0.00000
    137      21.9351      0.00000
    138      22.1815      0.00000
    139      22.4709      0.00000
    140      22.5817      0.00000
    141      22.6893      0.00000
    142      22.9120      0.00000
    143      22.9379      0.00000
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    488      70.2574      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
 -7.282   0.034   0.013  -0.014   0.004  -7.507   0.034   0.013
  0.034  -7.268   0.002  -0.021   0.009   0.034  -7.493   0.002
  0.013   0.002  -7.266   0.011   0.002   0.013   0.002  -7.491
 -0.014  -0.021   0.011  -7.262   0.022  -0.013  -0.021   0.011
  0.004   0.009   0.002   0.022  -7.288   0.004   0.009   0.002
 -7.507   0.034   0.013  -0.013   0.004  -7.721   0.034   0.012
  0.034  -7.493   0.002  -0.021   0.009   0.034  -7.708   0.002
  0.013   0.002  -7.491   0.011   0.002   0.012   0.002  -7.706
 -0.013  -0.021   0.011  -7.487   0.022  -0.013  -0.021   0.011
  0.004   0.009   0.002   0.022  -7.513   0.004   0.009   0.003
  0.013   0.007  -0.007  -0.019  -0.003   0.013   0.007  -0.007
  0.026   0.014  -0.014  -0.039  -0.006   0.026   0.014  -0.014
 -0.029   0.007  -0.003  -0.000  -0.015  -0.030   0.007  -0.003
 -0.000   0.022   0.017  -0.031   0.001  -0.000   0.022   0.017
  0.013  -0.000   0.013   0.009  -0.024   0.013  -0.000   0.013
 -0.037   0.011  -0.005  -0.000  -0.019  -0.038   0.011  -0.005
 -0.000   0.028   0.023  -0.039   0.002  -0.000   0.029   0.023
  0.018  -0.000   0.017   0.014  -0.031   0.018  -0.000   0.017
 total augmentation occupancy for first ion, spin component:           1
  1.635  -0.227   0.040   0.176   0.279  -2.623   0.279  -0.013  -0.264  -0.321   0.035  -0.014  -0.007  -0.024  -0.048   0.008
 -0.227   2.138   0.390   0.119  -0.084   0.287  -3.109  -0.401  -0.213   0.083  -0.086  -0.000  -0.019  -0.036  -0.018  -0.000
  0.040   0.390   1.615  -0.014   0.170   0.001  -0.405  -2.393  -0.043  -0.356  -0.021   0.018   0.020  -0.014  -0.012  -0.000
  0.176   0.119  -0.014   1.534   0.096  -0.259  -0.197  -0.046  -2.347  -0.099  -0.103   0.010  -0.055   0.019   0.004   0.005
  0.279  -0.084   0.170   0.096   1.517  -0.334   0.080  -0.345  -0.089  -2.386   0.202  -0.001   0.051   0.016  -0.019  -0.000
 -2.623   0.287   0.001  -0.259  -0.334   4.515  -0.139  -0.113   0.291   0.349  -0.019   0.033  -0.013   0.030   0.041  -0.012
  0.279  -3.109  -0.405  -0.197   0.080  -0.139   4.997   0.490   0.153  -0.126   0.184   0.016   0.034   0.037   0.035  -0.000
 -0.013  -0.401  -2.393  -0.046  -0.345  -0.113   0.490   4.088   0.030   0.639   0.022  -0.024  -0.001   0.046   0.010  -0.001
 -0.264  -0.213  -0.043  -2.347  -0.089   0.291   0.153   0.030   4.120   0.069   0.099  -0.034   0.047  -0.017  -0.044  -0.004
 -0.321   0.083  -0.356  -0.099  -2.386   0.349  -0.126   0.639   0.069   4.134  -0.348  -0.004  -0.063  -0.038   0.023  -0.003
  0.035  -0.086  -0.021  -0.103   0.202  -0.019   0.184   0.022   0.099  -0.348   1.909  -0.074  -0.004   0.052   0.031   0.005
 -0.014  -0.000   0.018   0.010  -0.001   0.033   0.016  -0.024  -0.034  -0.004  -0.074   0.006  -0.001   0.000   0.002  -0.000
 -0.007  -0.019   0.020  -0.055   0.051  -0.013   0.034  -0.001   0.047  -0.063  -0.004  -0.001   0.305  -0.005   0.004  -0.031
 -0.024  -0.036  -0.014   0.019   0.016   0.030   0.037   0.046  -0.017  -0.038   0.052   0.000  -0.005   0.292   0.012   0.002
 -0.048  -0.018  -0.012   0.004  -0.019   0.041   0.035   0.010  -0.044   0.023   0.031   0.002   0.004   0.012   0.242   0.000
  0.008  -0.000  -0.000   0.005  -0.000  -0.012  -0.000  -0.001  -0.004  -0.003   0.005  -0.000  -0.031   0.002   0.000   0.003
  0.003  -0.000   0.001   0.001  -0.003  -0.002   0.009   0.003  -0.012   0.005  -0.001   0.000   0.002  -0.032  -0.001  -0.000
  0.003   0.001  -0.001  -0.003   0.006   0.001  -0.003   0.002   0.009  -0.011  -0.006  -0.000   0.000  -0.001  -0.028  -0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.169E+01 0.419E+02 0.795E+02   -.169E+00 -.429E+02 -.803E+02   -.471E+00 0.841E+00 -.725E+00   0.757E-02 0.217E-02 -.800E-03
   0.202E+02 -.361E+02 0.401E+02   -.201E+02 0.349E+02 -.418E+02   0.460E-01 0.411E+00 0.204E+01   0.831E-02 0.680E-02 0.161E-02
   -.442E+02 0.241E+02 0.134E+02   0.438E+02 -.249E+02 -.134E+02   0.118E+01 0.903E+00 -.422E+00   -.863E-02 -.341E-02 -.106E-02
   0.463E+02 0.118E+00 -.589E+02   -.438E+02 0.267E+01 0.597E+02   -.228E+01 -.191E+01 -.802E+00   0.378E-02 -.686E-02 -.119E-02
   0.348E+02 -.324E+02 0.897E+02   -.322E+02 0.296E+02 -.901E+02   -.100E+01 0.140E+01 0.109E+01   -.656E-02 -.822E-02 -.297E-03
   0.747E+02 0.464E+02 -.787E+02   -.774E+02 -.446E+02 0.776E+02   0.127E+01 -.104E+01 -.941E+00   -.663E-02 0.112E-01 -.131E-02
   -.536E+02 -.857E+02 0.474E+02   0.551E+02 0.880E+02 -.471E+02   -.753E+00 -.242E+01 -.719E+00   -.142E-01 0.469E-02 -.364E-02
   -.721E+02 0.392E+02 -.930E+02   0.716E+02 -.388E+02 0.951E+02   -.322E+00 0.805E+00 -.927E+00   0.607E-02 0.989E-02 0.559E-02
   -.250E+02 -.176E+02 0.385E+02   0.245E+02 0.185E+02 -.386E+02   0.380E+00 -.533E+00 -.401E+00   0.152E-02 -.591E-02 -.288E-03
   0.513E+02 0.114E+02 -.106E+02   -.510E+02 -.112E+02 0.107E+02   -.152E+01 0.454E+00 -.653E-01   0.430E-02 -.232E-02 0.107E-03
   0.310E+02 -.235E+02 -.151E+02   -.306E+02 0.238E+02 0.156E+02   -.109E+01 0.665E+00 0.243E+00   0.493E-02 0.197E-02 0.192E-03
   -.401E+02 0.377E+01 -.412E+02   0.398E+02 -.480E+01 0.428E+02   0.479E+00 -.891E+00 -.947E+00   0.326E-02 -.344E-02 0.242E-03
   -.183E+02 0.449E+02 -.423E+02   0.182E+02 -.452E+02 0.433E+02   0.990E+00 -.140E+01 0.396E+00   -.729E-02 -.162E-02 0.737E-03
   0.364E+01 -.335E+02 -.290E+02   -.404E+01 0.334E+02 0.300E+02   0.485E+00 0.780E+00 -.682E+00   -.686E-02 -.796E-03 0.146E-02
   0.389E+02 0.360E+02 0.455E+02   -.408E+02 -.356E+02 -.469E+02   -.624E+00 -.499E+00 0.141E+01   -.364E-02 0.392E-02 0.124E-02
   -.474E+02 -.172E+02 0.156E+02   0.471E+02 0.171E+02 -.165E+02   0.135E+01 0.570E+00 0.500E+00   -.206E-02 0.488E-02 0.140E-02
 -----------------------------------------------------------------------------------------------
   0.191E+01 0.185E+01 0.955E+00   0.284E-13 0.213E-13 0.206E-12   -.189E+01 -.186E+01 -.953E+00   -.161E-01 0.129E-01 0.398E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.10836      2.37399      0.96373         1.054385     -0.177983     -1.475868
      1.77810      4.62689      1.62300         0.189755     -0.780788      0.327268
      4.97258      1.15194      2.30579         0.875020      0.122012     -0.426170
      2.31951      0.28364      2.58670         0.250261      0.868161     -0.005714
      3.45649      0.20675      0.34760         1.567946     -1.431709      0.699261
      3.45639      2.97457      3.04619        -1.379948      0.775387     -2.043824
      5.06300      4.66823      1.90117         0.762071     -0.064107     -0.415822
      0.29448      3.12002      3.30603        -0.814084      1.164872      1.194163
      0.20737      0.08757      0.38937        -0.186124      0.331764     -0.534569
      2.46809      1.55340      4.99214        -1.228754      0.647939      0.037220
      2.10728      4.73457      4.96088        -0.709249      0.976825      0.675836
      0.16445      0.04824      3.70925         0.222175     -1.917865      0.697136
      5.46804      1.85224      5.20149         0.873404     -1.701610      1.478533
      4.41003      5.55744      4.41802         0.078879      0.749882      0.278215
      3.83415      3.46619      6.43920        -2.596259     -0.077180     -0.063668
      6.20468      4.21595      5.88061         1.042875      0.513647     -0.416087
 -----------------------------------------------------------------------------------
    total drift:                                0.002354     -0.000754      0.005909


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.57428591 eV

  energy  without entropy=     -176.57878894  energy(sigma->0) =     -176.57578692
 
 d Force =-0.2618497E-02[-0.115E-01, 0.623E-02]  d Energy =-0.2538770E-02-0.797E-04
 d Force = 0.2041838E+01[ 0.193E+01, 0.216E+01]  d Ewald  = 0.2041866E+01-0.273E-04


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


    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  =      -176.574286  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.829265 eV

  maximum distance moved by ions :      0.22E-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    3.38: real time    3.39


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.31: 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  :  1584
 total energy-change (2. order) : 0.6707982E-02  (-0.4061625E-04)
 number of electron     112.0000024 magnetization 
 augmentation part       25.2494345 magnetization 

 Broyden mixing:
  rms(total) = 0.26899E-02    rms(broyden)= 0.26863E-02
  rms(prec ) = 0.28234E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6541.52537836
  -Hartree energ DENC   =      -937.53727927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.26620235
  PAW double counting   =     15302.63430307   -14449.93718867
  entropy T*S    EENTRO =         0.00450272
  eigenvalues    EBANDS =      -259.27147243
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.56758483 eV

  energy without entropy =     -176.57208755  energy(sigma->0) =     -176.56908574


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




----------------------------------------- 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    0.38
    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) :-0.3745397E-03  (-0.4212325E-03)
 number of electron     112.0000024 magnetization 
 augmentation part       25.2493138 magnetization 

 Broyden mixing:
  rms(total) = 0.19358E-02    rms(broyden)= 0.19335E-02
  rms(prec ) = 0.22791E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0262
  1.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6541.52537836
  -Hartree energ DENC   =      -937.54188318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.26615140
  PAW double counting   =     15302.01841828   -14449.32142126
  entropy T*S    EENTRO =         0.00450270
  eigenvalues    EBANDS =      -259.26717661
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.56795937 eV

  energy without entropy =     -176.57246207  energy(sigma->0) =     -176.56946027


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




----------------------------------------- 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    0.34: 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  :   831
 total energy-change (2. order) : 0.1675265E-05  (-0.7388255E-05)
 number of electron     112.0000024 magnetization 
 augmentation part       25.2493138 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6541.52537836
  -Hartree energ DENC   =      -937.53872335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.26632857
  PAW double counting   =     15301.74999709   -14449.05314237
  entropy T*S    EENTRO =         0.00450273
  eigenvalues    EBANDS =      -259.27001534
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.56795769 eV

  energy without entropy =     -176.57246042  energy(sigma->0) =     -176.56945860


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




 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 -36.6882       2 -36.7407       3 -36.4117       4 -36.2840       5 -34.1484
       6 -33.8653       7 -33.8587       8 -33.8629       9 -34.6934      10 -35.0981
      11 -34.6607      12 -34.4210      13 -38.6057      14 -38.7521      15 -38.7522
      16 -38.4127
 
 
 
 E-fermi :   6.4815     XC(G=0): -12.6519     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7951      2.00000
      2     -24.6552      2.00000
      3     -24.5357      2.00000
      4     -24.4941      2.00000
      5     -24.4561      2.00000
      6     -24.3636      2.00000
      7     -24.3106      2.00000
      8     -24.2068      2.00000
      9     -24.1802      2.00000
     10     -24.1110      2.00000
     11     -23.8525      2.00000
     12     -23.7267      2.00000
     13      -1.4277      2.00000
     14       1.2600      2.00000
     15       1.3811      2.00000
     16       1.5464      2.00000
     17       1.8415      2.00000
     18       1.8835      2.00000
     19       1.9968      2.00000
     20       2.0589      2.00000
     21       2.2458      2.00000
     22       2.3227      2.00000
     23       2.4993      2.00000
     24       2.5948      2.00000
     25       2.6637      2.00000
     26       2.8801      2.00000
     27       2.9551      2.00000
     28       3.1722      2.00000
     29       3.3135      2.00000
     30       3.3348      2.00000
     31       3.3417      2.00000
     32       3.5195      2.00000
     33       3.6204      2.00000
     34       3.6500      2.00000
     35       3.8010      2.00000
     36       3.8421      2.00000
     37       3.9216      2.00000
     38       4.0933      2.00000
     39       4.2314      2.00000
     40       4.4097      2.00000
     41       4.4632      2.00000
     42       4.5929      2.00000
     43       4.6827      2.00000
     44       4.7686      2.00000
     45       4.8762      2.00000
     46       4.9420      2.00000
     47       5.2073      2.00000
     48       5.2531      2.00000
     49       5.3654      2.00000
     50       5.5898      2.00000
     51       5.6064      2.00000
     52       5.7002      2.00000
     53       5.7752      2.00000
     54       5.9600      2.00000
     55       6.0982      2.00000
     56       6.2182      2.00002
     57       6.5468     -0.00002
     58       6.9138     -0.00000
     59       7.2430     -0.00000
     60       7.2580     -0.00000
     61       7.3251     -0.00000
     62       7.5246     -0.00000
     63       7.5810     -0.00000
     64       7.7159     -0.00000
     65       7.8116     -0.00000
     66       7.8723     -0.00000
     67       8.0718     -0.00000
     68       8.1758     -0.00000
     69       8.2889     -0.00000
     70       8.4055     -0.00000
     71       8.6548      0.00000
     72       8.8328      0.00000
     73       8.8758      0.00000
     74       9.0665      0.00000
     75       9.0881      0.00000
     76       9.2564      0.00000
     77       9.3983      0.00000
     78       9.5382      0.00000
     79       9.6543      0.00000
     80       9.7720      0.00000
     81       9.7838      0.00000
     82       9.9362      0.00000
     83      10.0917      0.00000
     84      10.1858      0.00000
     85      10.2424      0.00000
     86      10.3252      0.00000
     87      10.4802      0.00000
     88      10.5394      0.00000
     89      10.6709      0.00000
     90      10.7604      0.00000
     91      10.8235      0.00000
     92      10.9662      0.00000
     93      11.1174      0.00000
     94      11.1481      0.00000
     95      11.4049      0.00000
     96      11.5168      0.00000
     97      11.6208      0.00000
     98      11.7248      0.00000
     99      11.8927      0.00000
    100      11.9141      0.00000
    101      12.1866      0.00000
    102      12.3085      0.00000
    103      12.5899      0.00000
    104      12.6678      0.00000
    105      13.2096      0.00000
    106      15.1394      0.00000
    107      15.2240      0.00000
    108      15.6002      0.00000
    109      16.1126      0.00000
    110      16.1878      0.00000
    111      16.5518      0.00000
    112      16.7360      0.00000
    113      17.1154      0.00000
    114      17.4705      0.00000
    115      17.8031      0.00000
    116      18.0103      0.00000
    117      18.1266      0.00000
    118      18.2730      0.00000
    119      18.8816      0.00000
    120      19.1177      0.00000
    121      19.2872      0.00000
    122      19.5941      0.00000
    123      19.7233      0.00000
    124      19.8993      0.00000
    125      19.9523      0.00000
    126      20.2842      0.00000
    127      20.3213      0.00000
    128      20.3466      0.00000
    129      20.4702      0.00000
    130      20.6108      0.00000
    131      20.7142      0.00000
    132      21.0363      0.00000
    133      21.1932      0.00000
    134      21.4138      0.00000
    135      21.7336      0.00000
    136      21.8655      0.00000
    137      21.9294      0.00000
    138      22.1827      0.00000
    139      22.4729      0.00000
    140      22.5905      0.00000
    141      22.6869      0.00000
    142      22.9119      0.00000
    143      22.9398      0.00000
    144      23.1236      0.00000
    145      23.2762      0.00000
    146      23.4678      0.00000
    147      23.8141      0.00000
    148      24.1949      0.00000
    149      24.3343      0.00000
    150      24.4084      0.00000
    151      24.5659      0.00000
    152      24.6165      0.00000
    153      24.9491      0.00000
    154      25.2241      0.00000
    155      25.4394      0.00000
    156      25.6527      0.00000
    157      25.8088      0.00000
    158      25.9459      0.00000
    159      25.9961      0.00000
    160      26.1905      0.00000
    161      26.4188      0.00000
    162      26.6585      0.00000
    163      26.9610      0.00000
    164      27.0342      0.00000
    165      27.3638      0.00000
    166      27.6501      0.00000
    167      27.8402      0.00000
    168      27.9951      0.00000
    169      28.1134      0.00000
    170      28.3329      0.00000
    171      28.5262      0.00000
    172      28.8052      0.00000
    173      28.9430      0.00000
    174      29.1414      0.00000
    175      29.2587      0.00000
    176      29.6223      0.00000
    177      29.7094      0.00000
    178      29.9281      0.00000
    179      29.9652      0.00000
    180      30.1687      0.00000
    181      30.4591      0.00000
    182      30.5258      0.00000
    183      30.9193      0.00000
    184      31.1713      0.00000
    185      31.2589      0.00000
    186      31.4143      0.00000
    187      31.6525      0.00000
    188      31.6810      0.00000
    189      31.9305      0.00000
    190      32.2435      0.00000
    191      32.4040      0.00000
    192      32.5892      0.00000
    193      32.7226      0.00000
    194      32.8324      0.00000
    195      33.0869      0.00000
    196      33.1301      0.00000
    197      33.2154      0.00000
    198      33.4897      0.00000
    199      33.5288      0.00000
    200      33.7860      0.00000
    201      33.8745      0.00000
    202      33.9439      0.00000
    203      34.0916      0.00000
    204      34.1849      0.00000
    205      34.3398      0.00000
    206      34.4984      0.00000
    207      34.5945      0.00000
    208      34.7465      0.00000
    209      34.8251      0.00000
    210      35.0080      0.00000
    211      35.0559      0.00000
    212      35.2981      0.00000
    213      35.3539      0.00000
    214      35.4932      0.00000
    215      35.6327      0.00000
    216      35.8166      0.00000
    217      35.9585      0.00000
    218      36.0832      0.00000
    219      36.3778      0.00000
    220      36.4091      0.00000
    221      36.6207      0.00000
    222      36.7383      0.00000
    223      36.9318      0.00000
    224      36.9396      0.00000
    225      37.0685      0.00000
    226      37.4418      0.00000
    227      37.5196      0.00000
    228      37.6888      0.00000
    229      37.8191      0.00000
    230      37.8330      0.00000
    231      38.1210      0.00000
    232      38.1939      0.00000
    233      38.4373      0.00000
    234      38.5123      0.00000
    235      38.6340      0.00000
    236      38.7432      0.00000
    237      38.8561      0.00000
    238      38.9611      0.00000
    239      39.0994      0.00000
    240      39.2536      0.00000
    241      39.3744      0.00000
    242      39.4441      0.00000
    243      39.5467      0.00000
    244      39.5560      0.00000
    245      39.6694      0.00000
    246      39.9070      0.00000
    247      40.1937      0.00000
    248      40.4186      0.00000
    249      40.5313      0.00000
    250      40.6467      0.00000
    251      40.7915      0.00000
    252      40.9079      0.00000
    253      41.1081      0.00000
    254      41.1581      0.00000
    255      41.2545      0.00000
    256      41.5031      0.00000
    257      41.5608      0.00000
    258      41.5903      0.00000
    259      41.6493      0.00000
    260      41.7077      0.00000
    261      41.7394      0.00000
    262      41.7771      0.00000
    263      41.7919      0.00000
    264      41.8108      0.00000
    265      41.8411      0.00000
    266      41.8784      0.00000
    267      41.8834      0.00000
    268      41.9064      0.00000
    269      41.9445      0.00000
    270      41.9794      0.00000
    271      42.0136      0.00000
    272      42.0189      0.00000
    273      42.0251      0.00000
    274      42.0390      0.00000
    275      42.0566      0.00000
    276      42.0962      0.00000
    277      42.1308      0.00000
    278      42.1654      0.00000
    279      42.2062      0.00000
    280      42.2272      0.00000
    281      42.2563      0.00000
    282      42.2656      0.00000
    283      42.3340      0.00000
    284      42.3660      0.00000
    285      42.4092      0.00000
    286      42.4289      0.00000
    287      42.4877      0.00000
    288      42.5048      0.00000
    289      42.5956      0.00000
    290      42.7282      0.00000
    291      42.7688      0.00000
    292      42.9208      0.00000
    293      43.0630      0.00000
    294      43.2134      0.00000
    295      43.3119      0.00000
    296      43.5756      0.00000
    297      43.7815      0.00000
    298      43.9242      0.00000
    299      44.0581      0.00000
    300      44.1050      0.00000
    301      44.4460      0.00000
    302      44.6949      0.00000
    303      44.7487      0.00000
    304      44.8965      0.00000
    305      45.2601      0.00000
    306      45.4916      0.00000
    307      45.5533      0.00000
    308      45.7055      0.00000
    309      45.8800      0.00000
    310      45.9103      0.00000
    311      46.0270      0.00000
    312      46.1516      0.00000
    313      46.2639      0.00000
    314      46.4179      0.00000
    315      46.4986      0.00000
    316      46.6885      0.00000
    317      46.8361      0.00000
    318      46.9039      0.00000
    319      47.0763      0.00000
    320      47.2163      0.00000
    321      47.2326      0.00000
    322      47.3407      0.00000
    323      47.3764      0.00000
    324      47.4055      0.00000
    325      47.4750      0.00000
    326      47.5109      0.00000
    327      47.5852      0.00000
    328      47.6535      0.00000
    329      47.7443      0.00000
    330      47.7706      0.00000
    331      47.8156      0.00000
    332      47.8861      0.00000
    333      47.9093      0.00000
    334      47.9516      0.00000
    335      48.1335      0.00000
    336      48.2932      0.00000
    337      48.3277      0.00000
    338      48.4313      0.00000
    339      48.6076      0.00000
    340      48.8045      0.00000
    341      48.8409      0.00000
    342      48.9575      0.00000
    343      49.1670      0.00000
    344      49.5065      0.00000
    345      49.5598      0.00000
    346      49.7875      0.00000
    347      49.9301      0.00000
    348      49.9659      0.00000
    349      50.0645      0.00000
    350      50.2821      0.00000
    351      50.4215      0.00000
    352      50.6272      0.00000
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    369      53.0037      0.00000
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    386      55.4379      0.00000
    387      55.5638      0.00000
    388      55.8606      0.00000
    389      55.8748      0.00000
    390      55.9391      0.00000
    391      56.1185      0.00000
    392      56.3781      0.00000
    393      56.4615      0.00000
    394      56.5288      0.00000
    395      56.6759      0.00000
    396      56.7120      0.00000
    397      56.8567      0.00000
    398      56.9943      0.00000
    399      57.1008      0.00000
    400      57.2771      0.00000
    401      57.4766      0.00000
    402      57.6213      0.00000
    403      57.6861      0.00000
    404      57.8890      0.00000
    405      57.9226      0.00000
    406      57.9711      0.00000
    407      58.1690      0.00000
    408      58.2826      0.00000
    409      58.5567      0.00000
    410      58.6840      0.00000
    411      58.7717      0.00000
    412      58.8245      0.00000
    413      58.8625      0.00000
    414      59.0283      0.00000
    415      59.2743      0.00000
    416      59.4728      0.00000
    417      59.5475      0.00000
    418      59.7013      0.00000
    419      59.8170      0.00000
    420      59.9591      0.00000
    421      60.1095      0.00000
    422      60.2249      0.00000
    423      60.4757      0.00000
    424      60.5513      0.00000
    425      60.6436      0.00000
    426      60.6606      0.00000
    427      60.8448      0.00000
    428      61.0460      0.00000
    429      61.1743      0.00000
    430      61.3663      0.00000
    431      61.4898      0.00000
    432      61.4990      0.00000
    433      61.7327      0.00000
    434      61.8403      0.00000
    435      61.9473      0.00000
    436      62.1511      0.00000
    437      62.2817      0.00000
    438      62.3302      0.00000
    439      62.4990      0.00000
    440      62.7561      0.00000
    441      62.8641      0.00000
    442      63.0690      0.00000
    443      63.2237      0.00000
    444      63.2592      0.00000
    445      63.4237      0.00000
    446      63.5010      0.00000
    447      63.7911      0.00000
    448      63.8092      0.00000
    449      63.8970      0.00000
    450      63.9970      0.00000
    451      64.2468      0.00000
    452      64.3164      0.00000
    453      64.3789      0.00000
    454      64.4864      0.00000
    455      64.5853      0.00000
    456      64.6637      0.00000
    457      64.8165      0.00000
    458      64.8512      0.00000
    459      64.9868      0.00000
    460      65.1134      0.00000
    461      65.1967      0.00000
    462      65.3458      0.00000
    463      65.4172      0.00000
    464      65.5129      0.00000
    465      65.7758      0.00000
    466      65.8841      0.00000
    467      66.0003      0.00000
    468      66.3195      0.00000
    469      66.3603      0.00000
    470      66.5057      0.00000
    471      66.6918      0.00000
    472      66.9784      0.00000
    473      67.1614      0.00000
    474      67.2598      0.00000
    475      67.3906      0.00000
    476      67.4001      0.00000
    477      67.7185      0.00000
    478      67.8810      0.00000
    479      68.2884      0.00000
    480      68.3893      0.00000
    481      68.6335      0.00000
    482      68.8528      0.00000
    483      69.0335      0.00000
    484      69.3088      0.00000
    485      69.4000      0.00000
    486      69.5575      0.00000
    487      69.7967      0.00000
    488      69.9457      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
 -7.283   0.034   0.013  -0.013   0.004  -7.508   0.034   0.013
  0.034  -7.270   0.002  -0.021   0.009   0.034  -7.495   0.002
  0.013   0.002  -7.267   0.012   0.002   0.013   0.002  -7.492
 -0.013  -0.021   0.012  -7.263   0.022  -0.013  -0.021   0.011
  0.004   0.009   0.002   0.022  -7.289   0.004   0.009   0.002
 -7.508   0.034   0.013  -0.013   0.004  -7.722   0.034   0.013
  0.034  -7.495   0.002  -0.021   0.009   0.034  -7.709   0.002
  0.013   0.002  -7.492   0.011   0.002   0.013   0.002  -7.707
 -0.013  -0.021   0.011  -7.487   0.022  -0.013  -0.021   0.011
  0.004   0.009   0.002   0.022  -7.514   0.004   0.009   0.002
  0.013   0.007  -0.007  -0.019  -0.004   0.013   0.007  -0.007
  0.027   0.014  -0.014  -0.039  -0.007   0.027   0.014  -0.014
 -0.027   0.009  -0.006   0.000  -0.018  -0.027   0.009  -0.006
  0.000   0.025   0.018  -0.029   0.001   0.000   0.025   0.018
  0.016   0.000   0.011   0.011  -0.022   0.016   0.000   0.011
 -0.034   0.013  -0.008   0.000  -0.024  -0.034   0.013  -0.008
  0.000   0.032   0.024  -0.037   0.001   0.000   0.033   0.025
  0.022   0.000   0.015   0.016  -0.029   0.022   0.000   0.015
 total augmentation occupancy for first ion, spin component:           1
  1.652  -0.227   0.033   0.180   0.285  -2.645   0.282  -0.002  -0.271  -0.329   0.031  -0.014  -0.005  -0.024  -0.053   0.007
 -0.227   2.157   0.401   0.118  -0.088   0.291  -3.131  -0.414  -0.216   0.088  -0.090   0.000  -0.016  -0.041  -0.017  -0.001
  0.033   0.401   1.627  -0.015   0.167   0.013  -0.419  -2.407  -0.042  -0.353  -0.023   0.018   0.017  -0.020  -0.011   0.001
  0.180   0.118  -0.015   1.543   0.098  -0.267  -0.199  -0.044  -2.360  -0.101  -0.099   0.009  -0.056   0.015   0.004   0.004
  0.285  -0.088   0.167   0.098   1.529  -0.343   0.085  -0.341  -0.091  -2.401   0.197  -0.000   0.049   0.016  -0.025   0.001
 -2.645   0.291   0.013  -0.267  -0.343   4.542  -0.147  -0.127   0.303   0.358  -0.014   0.034  -0.013   0.029   0.047  -0.010
  0.282  -3.131  -0.419  -0.199   0.085  -0.147   5.021   0.505   0.159  -0.134   0.191   0.016   0.032   0.043   0.034   0.001
 -0.002  -0.414  -2.407  -0.044  -0.341  -0.127   0.505   4.107   0.028   0.634   0.024  -0.024   0.000   0.052   0.007  -0.003
 -0.271  -0.216  -0.042  -2.360  -0.091   0.303   0.159   0.028   4.137   0.070   0.097  -0.034   0.048  -0.012  -0.044  -0.004
 -0.329   0.088  -0.353  -0.101  -2.401   0.358  -0.134   0.634   0.070   4.153  -0.342  -0.005  -0.062  -0.038   0.031  -0.005
  0.031  -0.090  -0.023  -0.099   0.197  -0.014   0.191   0.024   0.097  -0.342   1.910  -0.074  -0.003   0.053   0.032   0.005
 -0.014   0.000   0.018   0.009  -0.000   0.034   0.016  -0.024  -0.034  -0.005  -0.074   0.006  -0.001   0.000   0.002  -0.000
 -0.005  -0.016   0.017  -0.056   0.049  -0.013   0.032   0.000   0.048  -0.062  -0.003  -0.001   0.305  -0.004   0.005  -0.031
 -0.024  -0.041  -0.020   0.015   0.016   0.029   0.043   0.052  -0.012  -0.038   0.053   0.000  -0.004   0.291   0.013   0.002
 -0.053  -0.017  -0.011   0.004  -0.025   0.047   0.034   0.007  -0.044   0.031   0.032   0.002   0.005   0.013   0.244   0.000
  0.007  -0.001   0.001   0.004   0.001  -0.010   0.001  -0.003  -0.004  -0.005   0.005  -0.000  -0.031   0.002   0.000   0.003
  0.003  -0.000   0.002   0.001  -0.002  -0.002   0.010   0.003  -0.011   0.005  -0.001   0.000   0.002  -0.032  -0.001  -0.000
  0.002   0.001  -0.001  -0.003   0.007   0.002  -0.002   0.002   0.010  -0.012  -0.006  -0.000   0.000  -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
 -----------------------------------------------------------------------------------------------
   0.313E+01 0.428E+02 0.799E+02   -.167E+01 -.440E+02 -.808E+02   -.533E+00 0.883E+00 -.698E+00   -.605E-02 0.101E-02 0.151E-02
   0.202E+02 -.379E+02 0.402E+02   -.200E+02 0.369E+02 -.419E+02   -.345E-01 0.325E+00 0.209E+01   -.668E-02 -.937E-02 0.315E-03
   -.447E+02 0.214E+02 0.113E+02   0.444E+02 -.221E+02 -.112E+02   0.122E+01 0.971E+00 -.383E+00   0.721E-02 0.317E-02 0.670E-03
   0.457E+02 0.634E+00 -.584E+02   -.431E+02 0.206E+01 0.591E+02   -.235E+01 -.184E+01 -.769E+00   -.455E-02 0.576E-02 0.121E-02
   0.362E+02 -.307E+02 0.884E+02   -.336E+02 0.276E+02 -.884E+02   -.100E+01 0.145E+01 0.863E+00   0.191E-02 0.725E-02 0.117E-02
   0.712E+02 0.465E+02 -.809E+02   -.737E+02 -.448E+02 0.799E+02   0.124E+01 -.932E+00 -.916E+00   0.407E-03 -.425E-04 -.458E-02
   -.542E+02 -.833E+02 0.440E+02   0.557E+02 0.855E+02 -.435E+02   -.758E+00 -.240E+01 -.796E+00   0.135E-01 -.785E-02 0.173E-03
   -.681E+02 0.389E+02 -.933E+02   0.674E+02 -.385E+02 0.955E+02   -.223E+00 0.806E+00 -.953E+00   -.689E-03 -.425E-02 -.829E-02
   -.259E+02 -.184E+02 0.389E+02   0.253E+02 0.193E+02 -.390E+02   0.420E+00 -.477E+00 -.497E+00   -.795E-03 0.359E-02 0.116E-02
   0.515E+02 0.102E+02 -.863E+01   -.513E+02 -.987E+01 0.857E+01   -.149E+01 0.517E+00 -.548E-01   -.473E-02 0.332E-02 -.320E-03
   0.305E+02 -.229E+02 -.147E+02   -.301E+02 0.232E+02 0.151E+02   -.109E+01 0.609E+00 0.238E+00   -.446E-02 -.300E-02 -.795E-03
   -.395E+02 0.353E+01 -.411E+02   0.393E+02 -.452E+01 0.427E+02   0.485E+00 -.893E+00 -.952E+00   -.172E-02 0.951E-03 -.111E-02
   -.186E+02 0.440E+02 -.404E+02   0.185E+02 -.444E+02 0.414E+02   0.986E+00 -.139E+01 0.271E+00   0.666E-02 0.346E-02 0.569E-03
   0.366E+01 -.320E+02 -.280E+02   -.419E+01 0.320E+02 0.290E+02   0.474E+00 0.676E+00 -.696E+00   0.539E-02 -.236E-02 -.252E-02
   0.383E+02 0.354E+02 0.474E+02   -.403E+02 -.350E+02 -.489E+02   -.545E+00 -.381E+00 0.133E+01   0.354E-02 -.131E-02 0.136E-02
   -.476E+02 -.165E+02 0.167E+02   0.474E+02 0.165E+02 -.176E+02   0.140E+01 0.496E+00 0.536E+00   0.211E-02 -.409E-02 0.171E-02
 -----------------------------------------------------------------------------------------------
   0.179E+01 0.159E+01 0.140E+01   0.355E-13 0.284E-13 0.604E-13   -.180E+01 -.158E+01 -.138E+01   0.110E-01 -.374E-02 -.776E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.11195      2.37733      0.96472         0.917486     -0.324143     -1.532766
      1.77866      4.61793      1.61576         0.179878     -0.619918      0.440287
      4.97118      1.14430      2.29418         0.889490      0.255083     -0.328543
      2.31895      0.27884      2.59323         0.257957      0.858833     -0.117497
      3.45344      0.21394      0.33977         1.581429     -1.590173      0.908795
      3.45497      2.97537      3.03937        -1.308352      0.697810     -1.972181
      5.06033      4.67638      1.89392         0.726540     -0.148969     -0.301156
      0.29958      3.11961      3.30414        -0.882013      1.195880      1.223508
      0.20678      0.08290      0.39518        -0.118490      0.447998     -0.639976
      2.46904      1.55281      4.99569        -1.248154      0.801063     -0.113832
      2.10629      4.73576      4.96111        -0.658075      0.919837      0.676761
      0.16717      0.04899      3.70932         0.209740     -1.875179      0.687174
      5.47167      1.85372      5.20499         0.881127     -1.729899      1.344100
      4.41626      5.56323      4.41881        -0.054681      0.689130      0.266770
      3.83088      3.46068      6.44538        -2.581749     -0.004033     -0.122444
      6.19591      4.21904      5.87845         1.209290      0.427483     -0.413315
 -----------------------------------------------------------------------------------
    total drift:                                0.001423      0.000803      0.005685


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.56795769 eV

  energy  without entropy=     -176.57246042  energy(sigma->0) =     -176.56945860
 
 d Force =-0.6381563E-02[-0.152E-01, 0.245E-02]  d Energy =-0.6328212E-02-0.534E-04
 d Force = 0.1893334E+01[ 0.177E+01, 0.201E+01]  d Ewald  = 0.1893352E+01-0.183E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.567958  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.822937 eV

  maximum distance moved by ions :      0.22E-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    3.42: real time    3.44


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: 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  :  1664
 total energy-change (2. order) : 0.1051047E-01  (-0.1899594E-03)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2502663 magnetization 

 Broyden mixing:
  rms(total) = 0.28976E-02    rms(broyden)= 0.28926E-02
  rms(prec ) = 0.30310E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6543.24533976
  -Hartree energ DENC   =      -935.83248175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.27637162
  PAW double counting   =     15296.79465169   -14444.07374329
  entropy T*S    EENTRO =         0.00450157
  eigenvalues    EBANDS =      -259.25979620
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.55744890 eV

  energy without entropy =     -176.56195047  energy(sigma->0) =     -176.55894942


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4664622E-03  (-0.5126161E-03)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2500378 magnetization 

 Broyden mixing:
  rms(total) = 0.18280E-02    rms(broyden)= 0.18254E-02
  rms(prec ) = 0.20421E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1795
  1.1795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6543.24533976
  -Hartree energ DENC   =      -935.83879126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.27612908
  PAW double counting   =     15297.24273800   -14444.52205311
  entropy T*S    EENTRO =         0.00450160
  eigenvalues    EBANDS =      -259.25397222
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.55791536 eV

  energy without entropy =     -176.56241696  energy(sigma->0) =     -176.55941590


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




----------------------------------------- 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    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.64

 eigenvalue-minimisations  :   825
 total energy-change (2. order) : 0.1399978E-04  (-0.9586603E-05)
 number of electron     112.0000028 magnetization 
 augmentation part       25.2500378 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6543.24533976
  -Hartree energ DENC   =      -935.83181180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.27629703
  PAW double counting   =     15297.48131942   -14444.76087662
  entropy T*S    EENTRO =         0.00450158
  eigenvalues    EBANDS =      -259.26052762
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.55790136 eV

  energy without entropy =     -176.56240295  energy(sigma->0) =     -176.55940189


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




 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 -36.6952       2 -36.7318       3 -36.4174       4 -36.2821       5 -34.1374
       6 -33.8695       7 -33.8584       8 -33.8707       9 -34.6904      10 -35.0901
      11 -34.6722      12 -34.4170      13 -38.6058      14 -38.7549      15 -38.7488
      16 -38.4100
 
 
 
 E-fermi :   6.4863     XC(G=0): -12.6519     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7860      2.00000
      2     -24.6500      2.00000
      3     -24.5259      2.00000
      4     -24.4882      2.00000
      5     -24.4474      2.00000
      6     -24.3648      2.00000
      7     -24.3137      2.00000
      8     -24.2103      2.00000
      9     -24.1835      2.00000
     10     -24.1128      2.00000
     11     -23.8664      2.00000
     12     -23.7317      2.00000
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     18       1.8847      2.00000
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     21       2.2469      2.00000
     22       2.3196      2.00000
     23       2.5008      2.00000
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     27       2.9570      2.00000
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     31       3.3375      2.00000
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     57       6.5516     -0.00001
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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
 -7.285   0.034   0.014  -0.013   0.005  -7.509   0.034   0.014
  0.034  -7.272   0.002  -0.022   0.009   0.034  -7.497   0.002
  0.014   0.002  -7.269   0.012   0.001   0.014   0.002  -7.494
 -0.013  -0.022   0.012  -7.264   0.022  -0.013  -0.022   0.012
  0.005   0.009   0.001   0.022  -7.291   0.004   0.009   0.001
 -7.509   0.034   0.014  -0.013   0.004  -7.724   0.034   0.014
  0.034  -7.497   0.002  -0.022   0.009   0.034  -7.711   0.002
  0.014   0.002  -7.494   0.012   0.001   0.014   0.002  -7.709
 -0.013  -0.022   0.012  -7.489   0.022  -0.013  -0.021   0.011
  0.004   0.009   0.001   0.022  -7.515   0.004   0.009   0.001
  0.014   0.007  -0.007  -0.020  -0.004   0.014   0.007  -0.007
  0.028   0.014  -0.014  -0.040  -0.008   0.028   0.014  -0.014
 -0.024   0.011  -0.008   0.000  -0.022  -0.024   0.011  -0.008
  0.000   0.028   0.019  -0.027   0.000   0.000   0.028   0.019
  0.019   0.000   0.010   0.012  -0.021   0.019   0.000   0.010
 -0.030   0.016  -0.011   0.000  -0.029  -0.030   0.016  -0.011
  0.000   0.036   0.026  -0.034   0.001   0.000   0.036   0.026
  0.026   0.000   0.013   0.017  -0.026   0.026   0.000   0.013
 total augmentation occupancy for first ion, spin component:           1
  1.672  -0.227   0.026   0.183   0.291  -2.671   0.285   0.010  -0.279  -0.338   0.027  -0.014  -0.003  -0.024  -0.058   0.006
 -0.227   2.176   0.411   0.119  -0.092   0.294  -3.155  -0.427  -0.220   0.092  -0.094   0.000  -0.013  -0.046  -0.016  -0.002
  0.026   0.411   1.638  -0.014   0.164   0.025  -0.432  -2.422  -0.042  -0.349  -0.025   0.018   0.014  -0.027  -0.010   0.002
  0.183   0.119  -0.014   1.553   0.101  -0.274  -0.204  -0.044  -2.375  -0.103  -0.095   0.009  -0.056   0.011   0.004   0.004
  0.291  -0.092   0.164   0.101   1.543  -0.352   0.090  -0.337  -0.093  -2.419   0.191   0.001   0.047   0.017  -0.031   0.003
 -2.671   0.294   0.025  -0.274  -0.352   4.574  -0.155  -0.142   0.315   0.368  -0.007   0.035  -0.013   0.027   0.053  -0.009
  0.285  -3.155  -0.432  -0.204   0.090  -0.155   5.047   0.521   0.167  -0.141   0.197   0.016   0.030   0.048   0.034   0.003
  0.010  -0.427  -2.422  -0.044  -0.337  -0.142   0.521   4.126   0.028   0.629   0.027  -0.025   0.002   0.058   0.004  -0.005
 -0.279  -0.220  -0.042  -2.375  -0.093   0.315   0.167   0.028   4.157   0.073   0.096  -0.034   0.049  -0.006  -0.045  -0.004
 -0.338   0.092  -0.349  -0.103  -2.419   0.368  -0.141   0.629   0.073   4.176  -0.334  -0.007  -0.061  -0.038   0.040  -0.008
  0.027  -0.094  -0.025  -0.095   0.191  -0.007   0.197   0.027   0.096  -0.334   1.912  -0.074  -0.001   0.053   0.032   0.006
 -0.014   0.000   0.018   0.009   0.001   0.035   0.016  -0.025  -0.034  -0.007  -0.074   0.006  -0.001   0.001   0.002  -0.000
 -0.003  -0.013   0.014  -0.056   0.047  -0.013   0.030   0.002   0.049  -0.061  -0.001  -0.001   0.305  -0.004   0.007  -0.031
 -0.024  -0.046  -0.027   0.011   0.017   0.027   0.048   0.058  -0.006  -0.038   0.053   0.001  -0.004   0.290   0.014   0.002
 -0.058  -0.016  -0.010   0.004  -0.031   0.053   0.034   0.004  -0.045   0.040   0.032   0.002   0.007   0.014   0.247   0.000
  0.006  -0.002   0.002   0.004   0.003  -0.009   0.003  -0.005  -0.004  -0.008   0.006  -0.000  -0.031   0.002   0.000   0.003
  0.003  -0.001   0.002   0.001  -0.002  -0.002   0.011   0.002  -0.011   0.005  -0.000   0.000   0.002  -0.032  -0.001  -0.000
  0.002   0.001  -0.001  -0.003   0.007   0.003  -0.002   0.002   0.011  -0.012  -0.006  -0.000   0.000  -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
 -----------------------------------------------------------------------------------------------
   0.464E+01 0.437E+02 0.802E+02   -.328E+01 -.451E+02 -.811E+02   -.600E+00 0.922E+00 -.667E+00   0.625E-02 0.151E-03 -.539E-02
   0.203E+02 -.398E+02 0.404E+02   -.201E+02 0.391E+02 -.420E+02   -.117E+00 0.239E+00 0.215E+01   0.678E-02 0.789E-02 -.200E-02
   -.453E+02 0.186E+02 0.904E+01   0.449E+02 -.192E+02 -.892E+01   0.126E+01 0.103E+01 -.345E+00   -.488E-02 -.614E-02 -.118E-02
   0.451E+02 0.114E+01 -.579E+02   -.424E+02 0.149E+01 0.584E+02   -.241E+01 -.177E+01 -.737E+00   0.145E-02 -.539E-02 0.870E-03
   0.377E+02 -.291E+02 0.873E+02   -.351E+02 0.258E+02 -.868E+02   -.101E+01 0.150E+01 0.639E+00   -.151E-02 -.208E-02 -.779E-02
   0.676E+02 0.467E+02 -.834E+02   -.700E+02 -.452E+02 0.824E+02   0.121E+01 -.823E+00 -.891E+00   -.273E-02 0.757E-02 0.537E-02
   -.548E+02 -.808E+02 0.407E+02   0.563E+02 0.829E+02 -.400E+02   -.761E+00 -.237E+01 -.871E+00   -.997E-02 0.780E-02 -.925E-02
   -.641E+02 0.387E+02 -.936E+02   0.633E+02 -.383E+02 0.958E+02   -.131E+00 0.805E+00 -.977E+00   0.311E-02 0.853E-02 0.630E-02
   -.268E+02 -.191E+02 0.392E+02   0.263E+02 0.201E+02 -.393E+02   0.466E+00 -.423E+00 -.590E+00   0.219E-03 -.556E-02 -.201E-02
   0.516E+02 0.893E+01 -.666E+01   -.514E+02 -.855E+01 0.644E+01   -.146E+01 0.579E+00 -.454E-01   0.368E-02 -.250E-02 0.195E-02
   0.299E+02 -.224E+02 -.142E+02   -.295E+02 0.227E+02 0.146E+02   -.108E+01 0.550E+00 0.234E+00   0.432E-02 0.265E-02 0.234E-02
   -.390E+02 0.320E+01 -.410E+02   0.387E+02 -.414E+01 0.426E+02   0.495E+00 -.888E+00 -.955E+00   0.134E-02 -.357E-02 0.209E-02
   -.189E+02 0.431E+02 -.384E+02   0.188E+02 -.435E+02 0.395E+02   0.977E+00 -.138E+01 0.145E+00   -.643E-02 -.337E-02 0.308E-02
   0.375E+01 -.305E+02 -.270E+02   -.440E+01 0.306E+02 0.279E+02   0.458E+00 0.569E+00 -.708E+00   -.358E-02 0.794E-04 0.250E-02
   0.376E+02 0.347E+02 0.495E+02   -.397E+02 -.344E+02 -.509E+02   -.470E+00 -.267E+00 0.124E+01   -.185E-02 0.341E-02 -.144E-02
   -.477E+02 -.158E+02 0.177E+02   0.476E+02 0.157E+02 -.187E+02   0.146E+01 0.423E+00 0.575E+00   -.373E-02 0.633E-02 0.189E-02
 -----------------------------------------------------------------------------------------------
   0.171E+01 0.129E+01 0.181E+01   -.142E-13 0.249E-13 -.355E-14   -.171E+01 -.131E+01 -.180E+01   -.754E-02 0.158E-01 -.267E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.11591      2.38056      0.96509         0.766817     -0.473934     -1.577718
      1.77929      4.60870      1.60868         0.163475     -0.451054      0.553963
      4.97013      1.13675      2.28241         0.903623      0.387950     -0.228055
      2.31849      0.27438      2.59973         0.268289      0.849141     -0.225010
      3.45104      0.22047      0.33230         1.589677     -1.740382      1.104549
      3.45300      2.97646      3.03171        -1.228303      0.621806     -1.885045
      5.05796      4.68448      1.88653         0.685118     -0.234480     -0.184176
      0.30433      3.11971      3.30275        -0.943250      1.211467      1.240135
      0.20617      0.07832      0.40087        -0.040388      0.560953     -0.744398
      2.46972      1.55239      4.99922        -1.268521      0.953336     -0.265067
      2.10517      4.73714      4.96149        -0.603266      0.858950      0.672801
      0.16993      0.04933      3.70954         0.198104     -1.826043      0.676798
      5.47550      1.85484      5.20877         0.886325     -1.744008      1.207202
      4.42249      5.56917      4.41967        -0.193721      0.622829      0.249361
      3.82706      3.45515      6.45154        -2.554205      0.066220     -0.188282
      6.18738      4.22222      5.87620         1.370701      0.334708     -0.403232
 -----------------------------------------------------------------------------------
    total drift:                                0.000476     -0.002543      0.003827


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.55790136 eV

  energy  without entropy=     -176.56240295  energy(sigma->0) =     -176.55940189
 
 d Force =-0.1010815E-01[-0.190E-01,-0.121E-02]  d Energy =-0.1005633E-01-0.518E-04
 d Force = 0.1719942E+01[ 0.160E+01, 0.184E+01]  d Ewald  = 0.1719961E+01-0.193E-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  =      -176.557901  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.812881 eV

  maximum distance moved by ions :      0.22E-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=-1.002
     LOOP+:  cpu time    3.46: real time    3.47


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.31: 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) : 0.1391405E-01  (-0.1209907E-03)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2514228 magnetization 

 Broyden mixing:
  rms(total) = 0.25448E-02    rms(broyden)= 0.25407E-02
  rms(prec ) = 0.26999E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6544.77037260
  -Hartree energ DENC   =      -934.30890239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.28469844
  PAW double counting   =     15295.23035663   -14442.48854139
  entropy T*S    EENTRO =         0.00450019
  eigenvalues    EBANDS =      -259.25747377
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.54400131 eV

  energy without entropy =     -176.54850151  energy(sigma->0) =     -176.54550138


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




----------------------------------------- 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    0.38: 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) :-0.3016023E-03  (-0.3474623E-03)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2511198 magnetization 

 Broyden mixing:
  rms(total) = 0.17014E-02    rms(broyden)= 0.16986E-02
  rms(prec ) = 0.19384E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1560
  1.1560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6544.77037260
  -Hartree energ DENC   =      -934.31576344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.28454361
  PAW double counting   =     15295.15093099   -14442.40893198
  entropy T*S    EENTRO =         0.00450024
  eigenvalues    EBANDS =      -259.25125297
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.54430292 eV

  energy without entropy =     -176.54880316  energy(sigma->0) =     -176.54580300


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




----------------------------------------- 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    0.31: real time    0.31
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.62

 eigenvalue-minimisations  :   771
 total energy-change (2. order) : 0.9782103E-05  (-0.7707999E-05)
 number of electron     112.0000034 magnetization 
 augmentation part       25.2511198 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6544.77037260
  -Hartree energ DENC   =      -934.31282601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.28451721
  PAW double counting   =     15295.13509192   -14442.39316678
  entropy T*S    EENTRO =         0.00450021
  eigenvalues    EBANDS =      -259.25413312
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.54429313 eV

  energy without entropy =     -176.54879335  energy(sigma->0) =     -176.54579320


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




 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 -36.6997       2 -36.7245       3 -36.4232       4 -36.2811       5 -34.1274
       6 -33.8731       7 -33.8573       8 -33.8768       9 -34.6868      10 -35.0833
      11 -34.6829      12 -34.4135      13 -38.6070      14 -38.7570      15 -38.7465
      16 -38.4065
 
 
 
 E-fermi :   6.4926     XC(G=0): -12.6517     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7768      2.00000
      2     -24.6454      2.00000
      3     -24.5171      2.00000
      4     -24.4827      2.00000
      5     -24.4394      2.00000
      6     -24.3650      2.00000
      7     -24.3158      2.00000
      8     -24.2131      2.00000
      9     -24.1857      2.00000
     10     -24.1136      2.00000
     11     -23.8784      2.00000
     12     -23.7360      2.00000
     13      -1.4285      2.00000
     14       1.2573      2.00000
     15       1.3744      2.00000
     16       1.5428      2.00000
     17       1.8419      2.00000
     18       1.8852      2.00000
     19       2.0022      2.00000
     20       2.0533      2.00000
     21       2.2475      2.00000
     22       2.3170      2.00000
     23       2.5019      2.00000
     24       2.5950      2.00000
     25       2.6625      2.00000
     26       2.8945      2.00000
     27       2.9582      2.00000
     28       3.1766      2.00000
     29       3.3030      2.00000
     30       3.3300      2.00000
     31       3.3369      2.00000
     32       3.5186      2.00000
     33       3.6232      2.00000
     34       3.6453      2.00000
     35       3.7909      2.00000
     36       3.8306      2.00000
     37       3.9294      2.00000
     38       4.0838      2.00000
     39       4.2307      2.00000
     40       4.4185      2.00000
     41       4.4741      2.00000
     42       4.6009      2.00000
     43       4.6562      2.00000
     44       4.7797      2.00000
     45       4.8740      2.00000
     46       4.9279      2.00000
     47       5.2013      2.00000
     48       5.2460      2.00000
     49       5.3715      2.00000
     50       5.5831      2.00000
     51       5.6386      2.00000
     52       5.7128      2.00000
     53       5.7598      2.00000
     54       5.9649      2.00000
     55       6.1060      2.00000
     56       6.2225      2.00001
     57       6.5579     -0.00001
     58       6.9166     -0.00000
     59       7.2467     -0.00000
     60       7.2678     -0.00000
     61       7.3385     -0.00000
     62       7.5249     -0.00000
     63       7.5769     -0.00000
     64       7.6875     -0.00000
     65       7.8036     -0.00000
     66       7.8774     -0.00000
     67       8.0619     -0.00000
     68       8.1660     -0.00000
     69       8.2887     -0.00000
     70       8.3998     -0.00000
     71       8.6519      0.00000
     72       8.7972      0.00000
     73       8.8953      0.00000
     74       9.0495      0.00000
     75       9.1328      0.00000
     76       9.2560      0.00000
     77       9.3895      0.00000
     78       9.5303      0.00000
     79       9.6505      0.00000
     80       9.7624      0.00000
     81       9.8047      0.00000
     82       9.9559      0.00000
     83      10.0950      0.00000
     84      10.1855      0.00000
     85      10.2442      0.00000
     86      10.3126      0.00000
     87      10.4619      0.00000
     88      10.5601      0.00000
     89      10.6822      0.00000
     90      10.7496      0.00000
     91      10.8358      0.00000
     92      10.9718      0.00000
     93      11.0970      0.00000
     94      11.1368      0.00000
     95      11.3697      0.00000
     96      11.5202      0.00000
     97      11.6157      0.00000
     98      11.7466      0.00000
     99      11.9029      0.00000
    100      11.9190      0.00000
    101      12.1761      0.00000
    102      12.3104      0.00000
    103      12.5894      0.00000
    104      12.6716      0.00000
    105      13.2167      0.00000
    106      15.1417      0.00000
    107      15.2075      0.00000
    108      15.5968      0.00000
    109      16.1281      0.00000
    110      16.2004      0.00000
    111      16.5554      0.00000
    112      16.7569      0.00000
    113      17.0934      0.00000
    114      17.4882      0.00000
    115      17.8036      0.00000
    116      18.0368      0.00000
    117      18.1384      0.00000
    118      18.2693      0.00000
    119      18.8909      0.00000
    120      19.1116      0.00000
    121      19.2810      0.00000
    122      19.5787      0.00000
    123      19.7071      0.00000
    124      19.9032      0.00000
    125      19.9597      0.00000
    126      20.2896      0.00000
    127      20.3233      0.00000
    128      20.3502      0.00000
    129      20.4581      0.00000
    130      20.6152      0.00000
    131      20.7252      0.00000
    132      21.0189      0.00000
    133      21.1767      0.00000
    134      21.3836      0.00000
    135      21.7546      0.00000
    136      21.9005      0.00000
    137      21.9272      0.00000
    138      22.1900      0.00000
    139      22.4776      0.00000
    140      22.6096      0.00000
    141      22.6863      0.00000
    142      22.9147      0.00000
    143      22.9452      0.00000
    144      23.1407      0.00000
    145      23.3006      0.00000
    146      23.4588      0.00000
    147      23.8046      0.00000
    148      24.2001      0.00000
    149      24.3203      0.00000
    150      24.3782      0.00000
    151      24.5630      0.00000
    152      24.6195      0.00000
    153      24.9262      0.00000
    154      25.2710      0.00000
    155      25.4305      0.00000
    156      25.6429      0.00000
    157      25.8168      0.00000
    158      25.9271      0.00000
    159      26.0121      0.00000
    160      26.2301      0.00000
    161      26.4076      0.00000
    162      26.6603      0.00000
    163      26.9819      0.00000
    164      27.0416      0.00000
    165      27.3101      0.00000
    166      27.6506      0.00000
    167      27.8545      0.00000
    168      27.9675      0.00000
    169      28.0400      0.00000
    170      28.3562      0.00000
    171      28.5276      0.00000
    172      28.8004      0.00000
    173      28.9732      0.00000
    174      29.1186      0.00000
    175      29.2659      0.00000
    176      29.6205      0.00000
    177      29.7558      0.00000
    178      29.9313      0.00000
    179      29.9639      0.00000
    180      30.1985      0.00000
    181      30.4705      0.00000
    182      30.4956      0.00000
    183      30.9208      0.00000
    184      31.1374      0.00000
    185      31.2472      0.00000
    186      31.3794      0.00000
    187      31.6211      0.00000
    188      31.6880      0.00000
    189      31.9525      0.00000
    190      32.2594      0.00000
    191      32.4303      0.00000
    192      32.5397      0.00000
    193      32.7283      0.00000
    194      32.8516      0.00000
    195      33.0720      0.00000
    196      33.1453      0.00000
    197      33.2171      0.00000
    198      33.4457      0.00000
    199      33.4967      0.00000
    200      33.7856      0.00000
    201      33.8731      0.00000
    202      33.9227      0.00000
    203      34.1072      0.00000
    204      34.1791      0.00000
    205      34.3385      0.00000
    206      34.4980      0.00000
    207      34.5872      0.00000
    208      34.7395      0.00000
    209      34.8268      0.00000
    210      35.0011      0.00000
    211      35.0554      0.00000
    212      35.2732      0.00000
    213      35.3635      0.00000
    214      35.4781      0.00000
    215      35.6437      0.00000
    216      35.8321      0.00000
    217      35.9609      0.00000
    218      36.0657      0.00000
    219      36.3726      0.00000
    220      36.4093      0.00000
    221      36.6426      0.00000
    222      36.7341      0.00000
    223      36.9347      0.00000
    224      36.9652      0.00000
    225      37.0619      0.00000
    226      37.4749      0.00000
    227      37.5351      0.00000
    228      37.7241      0.00000
    229      37.7939      0.00000
    230      37.8174      0.00000
    231      38.1336      0.00000
    232      38.1812      0.00000
    233      38.3834      0.00000
    234      38.5283      0.00000
    235      38.6344      0.00000
    236      38.7533      0.00000
    237      38.8783      0.00000
    238      38.9413      0.00000
    239      39.1089      0.00000
    240      39.2488      0.00000
    241      39.3881      0.00000
    242      39.4404      0.00000
    243      39.5532      0.00000
    244      39.5910      0.00000
    245      39.6785      0.00000
    246      39.9118      0.00000
    247      40.2103      0.00000
    248      40.4263      0.00000
    249      40.5747      0.00000
    250      40.6238      0.00000
    251      40.8035      0.00000
    252      40.9036      0.00000
    253      41.1130      0.00000
    254      41.1703      0.00000
    255      41.2568      0.00000
    256      41.4891      0.00000
    257      41.5643      0.00000
    258      41.5878      0.00000
    259      41.6579      0.00000
    260      41.7012      0.00000
    261      41.7451      0.00000
    262      41.7804      0.00000
    263      41.7979      0.00000
    264      41.8063      0.00000
    265      41.8429      0.00000
    266      41.8810      0.00000
    267      41.8869      0.00000
    268      41.9170      0.00000
    269      41.9491      0.00000
    270      41.9825      0.00000
    271      42.0140      0.00000
    272      42.0193      0.00000
    273      42.0250      0.00000
    274      42.0385      0.00000
    275      42.0569      0.00000
    276      42.0918      0.00000
    277      42.1326      0.00000
    278      42.1568      0.00000
    279      42.2113      0.00000
    280      42.2338      0.00000
    281      42.2391      0.00000
    282      42.2544      0.00000
    283      42.3311      0.00000
    284      42.3674      0.00000
    285      42.4148      0.00000
    286      42.4201      0.00000
    287      42.4840      0.00000
    288      42.5143      0.00000
    289      42.6066      0.00000
    290      42.7238      0.00000
    291      42.7741      0.00000
    292      42.9052      0.00000
    293      43.0180      0.00000
    294      43.2043      0.00000
    295      43.3169      0.00000
    296      43.5947      0.00000
    297      43.7915      0.00000
    298      43.9843      0.00000
    299      44.0509      0.00000
    300      44.1303      0.00000
    301      44.4678      0.00000
    302      44.6557      0.00000
    303      44.7325      0.00000
    304      44.8910      0.00000
    305      45.2636      0.00000
    306      45.4957      0.00000
    307      45.5455      0.00000
    308      45.7342      0.00000
    309      45.8839      0.00000
    310      45.9496      0.00000
    311      46.0027      0.00000
    312      46.1418      0.00000
    313      46.2715      0.00000
    314      46.4190      0.00000
    315      46.4966      0.00000
    316      46.6823      0.00000
    317      46.8098      0.00000
    318      46.8956      0.00000
    319      47.0823      0.00000
    320      47.2008      0.00000
    321      47.2197      0.00000
    322      47.3323      0.00000
    323      47.3703      0.00000
    324      47.4028      0.00000
    325      47.4828      0.00000
    326      47.5028      0.00000
    327      47.6002      0.00000
    328      47.6796      0.00000
    329      47.7432      0.00000
    330      47.7588      0.00000
    331      47.8255      0.00000
    332      47.8835      0.00000
    333      47.9162      0.00000
    334      47.9624      0.00000
    335      48.1433      0.00000
    336      48.2744      0.00000
    337      48.3275      0.00000
    338      48.3930      0.00000
    339      48.6508      0.00000
    340      48.8098      0.00000
    341      48.8378      0.00000
    342      48.9863      0.00000
    343      49.1480      0.00000
    344      49.5162      0.00000
    345      49.5731      0.00000
    346      49.8017      0.00000
    347      49.9506      0.00000
    348      49.9804      0.00000
    349      50.0672      0.00000
    350      50.2553      0.00000
    351      50.4028      0.00000
    352      50.6000      0.00000
    353      50.7845      0.00000
    354      50.8685      0.00000
    355      51.2258      0.00000
    356      51.3645      0.00000
    357      51.4185      0.00000
    358      51.4871      0.00000
    359      51.7787      0.00000
    360      51.8691      0.00000
    361      51.9957      0.00000
    362      52.0398      0.00000
    363      52.3025      0.00000
    364      52.4457      0.00000
    365      52.5931      0.00000
    366      52.6400      0.00000
    367      52.7713      0.00000
    368      52.9998      0.00000
    369      53.0433      0.00000
    370      53.2717      0.00000
    371      53.3343      0.00000
    372      53.4863      0.00000
    373      53.5852      0.00000
    374      53.6472      0.00000
    375      53.8692      0.00000
    376      53.8890      0.00000
    377      54.1339      0.00000
    378      54.4385      0.00000
    379      54.5508      0.00000
    380      54.6931      0.00000
    381      54.8673      0.00000
    382      54.9347      0.00000
    383      55.0646      0.00000
    384      55.2220      0.00000
    385      55.3375      0.00000
    386      55.4276      0.00000
    387      55.5926      0.00000
    388      55.8219      0.00000
    389      55.8684      0.00000
    390      55.9707      0.00000
    391      56.1423      0.00000
    392      56.3774      0.00000
    393      56.4745      0.00000
    394      56.5986      0.00000
    395      56.6673      0.00000
    396      56.7122      0.00000
    397      56.8181      0.00000
    398      56.9569      0.00000
    399      57.0989      0.00000
    400      57.3098      0.00000
    401      57.4651      0.00000
    402      57.6575      0.00000
    403      57.7040      0.00000
    404      57.8923      0.00000
    405      57.9590      0.00000
    406      57.9699      0.00000
    407      58.2065      0.00000
    408      58.3063      0.00000
    409      58.5296      0.00000
    410      58.6301      0.00000
    411      58.7286      0.00000
    412      58.8314      0.00000
    413      58.8885      0.00000
    414      59.0328      0.00000
    415      59.2744      0.00000
    416      59.4715      0.00000
    417      59.5694      0.00000
    418      59.7171      0.00000
    419      59.8678      0.00000
    420      59.9574      0.00000
    421      60.0834      0.00000
    422      60.2417      0.00000
    423      60.4571      0.00000
    424      60.5473      0.00000
    425      60.6194      0.00000
    426      60.6673      0.00000
    427      60.8312      0.00000
    428      61.0201      0.00000
    429      61.1713      0.00000
    430      61.3558      0.00000
    431      61.4774      0.00000
    432      61.5295      0.00000
    433      61.7558      0.00000
    434      61.8250      0.00000
    435      61.9317      0.00000
    436      62.1346      0.00000
    437      62.2729      0.00000
    438      62.3954      0.00000
    439      62.4958      0.00000
    440      62.7257      0.00000
    441      62.8371      0.00000
    442      63.1036      0.00000
    443      63.2221      0.00000
    444      63.2531      0.00000
    445      63.4301      0.00000
    446      63.5060      0.00000
    447      63.7755      0.00000
    448      63.8352      0.00000
    449      63.9127      0.00000
    450      63.9793      0.00000
    451      64.2137      0.00000
    452      64.3037      0.00000
    453      64.3815      0.00000
    454      64.4838      0.00000
    455      64.6182      0.00000
    456      64.7111      0.00000
    457      64.8223      0.00000
    458      64.8351      0.00000
    459      64.9623      0.00000
    460      65.0875      0.00000
    461      65.1718      0.00000
    462      65.3376      0.00000
    463      65.4311      0.00000
    464      65.5031      0.00000
    465      65.7691      0.00000
    466      65.9365      0.00000
    467      66.0108      0.00000
    468      66.3173      0.00000
    469      66.3773      0.00000
    470      66.4859      0.00000
    471      66.7256      0.00000
    472      66.9725      0.00000
    473      67.1493      0.00000
    474      67.2521      0.00000
    475      67.3873      0.00000
    476      67.4368      0.00000
    477      67.7134      0.00000
    478      67.8956      0.00000
    479      68.3158      0.00000
    480      68.4474      0.00000
    481      68.6293      0.00000
    482      68.8553      0.00000
    483      68.9912      0.00000
    484      69.3161      0.00000
    485      69.4639      0.00000
    486      69.4724      0.00000
    487      69.6212      0.00000
    488      69.9282      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
 -7.286   0.034   0.015  -0.013   0.005  -7.510   0.034   0.014
  0.034  -7.273   0.002  -0.022   0.009   0.034  -7.498   0.002
  0.015   0.002  -7.270   0.012   0.000   0.014   0.002  -7.495
 -0.013  -0.022   0.012  -7.264   0.023  -0.013  -0.022   0.012
  0.005   0.009   0.000   0.023  -7.292   0.004   0.009   0.000
 -7.510   0.034   0.014  -0.013   0.004  -7.724   0.034   0.014
  0.034  -7.498   0.002  -0.022   0.009   0.034  -7.713   0.002
  0.014   0.002  -7.495   0.012   0.000   0.014   0.002  -7.710
 -0.013  -0.022   0.012  -7.489   0.022  -0.013  -0.022   0.012
  0.004   0.009   0.000   0.022  -7.516   0.004   0.009   0.001
  0.014   0.007  -0.007  -0.020  -0.005   0.014   0.007  -0.007
  0.029   0.014  -0.014  -0.040  -0.009   0.029   0.014  -0.014
 -0.021   0.012  -0.010   0.001  -0.026  -0.021   0.013  -0.010
  0.001   0.031   0.020  -0.025   0.000   0.001   0.031   0.020
  0.022   0.001   0.009   0.013  -0.019   0.023   0.001   0.009
 -0.026   0.018  -0.014   0.001  -0.034  -0.026   0.018  -0.014
  0.001   0.040   0.027  -0.031   0.000   0.001   0.040   0.027
  0.030   0.001   0.011   0.018  -0.024   0.030   0.001   0.011
 total augmentation occupancy for first ion, spin component:           1
  1.692  -0.227   0.019   0.187   0.299  -2.697   0.289   0.022  -0.286  -0.348   0.022  -0.014  -0.001  -0.024  -0.063   0.005
 -0.227   2.194   0.420   0.122  -0.095   0.298  -3.176  -0.440  -0.226   0.096  -0.098   0.001  -0.009  -0.051  -0.015  -0.004
  0.019   0.420   1.648  -0.012   0.160   0.037  -0.445  -2.435  -0.044  -0.343  -0.027   0.019   0.011  -0.032  -0.009   0.003
  0.187   0.122  -0.012   1.562   0.104  -0.281  -0.209  -0.045  -2.389  -0.106  -0.092   0.009  -0.056   0.007   0.005   0.004
  0.299  -0.095   0.160   0.104   1.556  -0.362   0.093  -0.332  -0.097  -2.436   0.184   0.002   0.046   0.017  -0.038   0.005
 -2.697   0.298   0.037  -0.281  -0.362   4.606  -0.163  -0.157   0.326   0.380  -0.001   0.035  -0.013   0.026   0.059  -0.007
  0.289  -3.176  -0.445  -0.209   0.093  -0.163   5.072   0.537   0.176  -0.146   0.203   0.016   0.027   0.053   0.033   0.005
  0.022  -0.440  -2.435  -0.045  -0.332  -0.157   0.537   4.143   0.029   0.623   0.029  -0.025   0.004   0.063   0.002  -0.007
 -0.286  -0.226  -0.044  -2.389  -0.097   0.326   0.176   0.029   4.175   0.076   0.094  -0.034   0.049   0.000  -0.045  -0.004
 -0.348   0.096  -0.343  -0.106  -2.436   0.380  -0.146   0.623   0.076   4.200  -0.325  -0.009  -0.060  -0.038   0.049  -0.011
  0.022  -0.098  -0.027  -0.092   0.184  -0.001   0.203   0.029   0.094  -0.325   1.914  -0.074   0.000   0.053   0.033   0.007
 -0.014   0.001   0.019   0.009   0.002   0.035   0.016  -0.025  -0.034  -0.009  -0.074   0.006  -0.001   0.001   0.002  -0.000
 -0.001  -0.009   0.011  -0.056   0.046  -0.013   0.027   0.004   0.049  -0.060   0.000  -0.001   0.306  -0.003   0.008  -0.031
 -0.024  -0.051  -0.032   0.007   0.017   0.026   0.053   0.063   0.000  -0.038   0.053   0.001  -0.003   0.290   0.015   0.002
 -0.063  -0.015  -0.009   0.005  -0.038   0.059   0.033   0.002  -0.045   0.049   0.033   0.002   0.008   0.015   0.249   0.000
  0.005  -0.004   0.003   0.004   0.005  -0.007   0.005  -0.007  -0.004  -0.011   0.007  -0.000  -0.031   0.002   0.000   0.003
  0.003  -0.001   0.003   0.001  -0.002  -0.001   0.011   0.002  -0.011   0.004   0.000   0.000   0.002  -0.032  -0.001  -0.000
  0.002   0.001  -0.001  -0.004   0.008   0.003  -0.002   0.002   0.011  -0.013  -0.006  -0.000   0.000  -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
 -----------------------------------------------------------------------------------------------
   0.627E+01 0.446E+02 0.803E+02   -.499E+01 -.462E+02 -.813E+02   -.669E+00 0.958E+00 -.631E+00   -.163E-02 0.269E-03 -.364E-02
   0.205E+02 -.418E+02 0.405E+02   -.202E+02 0.413E+02 -.420E+02   -.202E+00 0.152E+00 0.219E+01   -.455E-02 -.600E-02 -.504E-02
   -.458E+02 0.157E+02 0.673E+01   0.455E+02 -.163E+02 -.655E+01   0.130E+01 0.109E+01 -.307E+00   0.434E-02 0.235E-02 -.276E-02
   0.445E+02 0.157E+01 -.574E+02   -.418E+02 0.971E+00 0.578E+02   -.247E+01 -.171E+01 -.703E+00   -.266E-02 0.449E-02 -.173E-03
   0.393E+02 -.276E+02 0.862E+02   -.367E+02 0.242E+02 -.854E+02   -.102E+01 0.155E+01 0.426E+00   -.635E-03 0.472E-02 -.112E-01
   0.639E+02 0.470E+02 -.859E+02   -.662E+02 -.458E+02 0.850E+02   0.119E+01 -.706E+00 -.865E+00   -.308E-02 -.171E-02 0.531E-02
   -.555E+02 -.782E+02 0.374E+02   0.569E+02 0.802E+02 -.365E+02   -.760E+00 -.234E+01 -.944E+00   0.804E-02 -.342E-02 -.956E-02
   -.601E+02 0.386E+02 -.939E+02   0.592E+02 -.382E+02 0.961E+02   -.492E-01 0.801E+00 -.995E+00   0.181E-02 -.213E-02 0.480E-03
   -.278E+02 -.198E+02 0.394E+02   0.274E+02 0.209E+02 -.396E+02   0.519E+00 -.371E+00 -.680E+00   0.382E-03 0.896E-03 -.261E-02
   0.516E+02 0.774E+01 -.471E+01   -.515E+02 -.728E+01 0.433E+01   -.142E+01 0.639E+00 -.379E-01   -.201E-02 0.176E-02 0.476E-02
   0.293E+02 -.219E+02 -.137E+02   -.288E+02 0.222E+02 0.141E+02   -.107E+01 0.489E+00 0.228E+00   -.225E-02 -.213E-02 0.341E-02
   -.384E+02 0.277E+01 -.408E+02   0.381E+02 -.366E+01 0.424E+02   0.507E+00 -.878E+00 -.956E+00   -.298E-03 0.115E-03 0.326E-02
   -.190E+02 0.422E+02 -.364E+02   0.189E+02 -.426E+02 0.374E+02   0.963E+00 -.135E+01 0.178E-01   0.235E-02 0.193E-02 0.276E-02
   0.388E+01 -.291E+02 -.259E+02   -.465E+01 0.292E+02 0.268E+02   0.437E+00 0.461E+00 -.716E+00   0.189E-02 -.146E-02 0.558E-02
   0.368E+02 0.342E+02 0.516E+02   -.389E+02 -.339E+02 -.530E+02   -.398E+00 -.161E+00 0.115E+01   -.612E-03 -.119E-02 -.206E-02
   -.477E+02 -.150E+02 0.187E+02   0.477E+02 0.149E+02 -.197E+02   0.153E+01 0.353E+00 0.615E+00   0.231E-02 -.944E-03 0.810E-03
 -----------------------------------------------------------------------------------------------
   0.161E+01 0.102E+01 0.222E+01   -.284E-13 0.284E-13 0.131E-12   -.162E+01 -.102E+01 -.221E+01   0.340E-02 -.246E-02 -.107E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.12019      2.38360      0.96483         0.608411     -0.624748     -1.611719
      1.77999      4.59926      1.60180         0.143404     -0.272171      0.665747
      4.96944      1.12933      2.27052         0.912761      0.517612     -0.125237
      2.31814      0.27025      2.60615         0.279581      0.836261     -0.327059
      3.44930      0.22629      0.32527         1.590306     -1.874389      1.284477
      3.45051      2.97781      3.02324        -1.140169      0.549611     -1.782695
      5.05587      4.69250      1.87904         0.638306     -0.319481     -0.067137
      0.30869      3.12032      3.30189        -0.999695      1.212300      1.247239
      0.20555      0.07384      0.40641         0.046959      0.664643     -0.848120
      2.47013      1.55217      5.00271        -1.284800      1.100838     -0.412005
      2.10391      4.73871      4.96201        -0.542703      0.796042      0.664365
      0.17275      0.04929      3.70990         0.189978     -1.772149      0.665648
      5.47952      1.85560      5.21282         0.884213     -1.744984      1.070249
      4.42870      5.57526      4.42057        -0.337326      0.554683      0.227973
      3.82270      3.44962      6.45769        -2.514426      0.131339     -0.262093
      6.17911      4.22548      5.87386         1.523349      0.240471     -0.386491
 -----------------------------------------------------------------------------------
    total drift:                               -0.001850     -0.004122      0.003141


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.54429313 eV

  energy  without entropy=     -176.54879335  energy(sigma->0) =     -176.54579320
 
 d Force =-0.1367856E-01[-0.225E-01,-0.484E-02]  d Energy =-0.1360823E-01-0.703E-04
 d Force = 0.1525010E+01[ 0.140E+01, 0.165E+01]  d Ewald  = 0.1525033E+01-0.225E-04


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


    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  =      -176.544293  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.799273 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time    3.40: 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    1.30: 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  :  1632
 total energy-change (2. order) : 0.1707125E-01  (-0.7159360E-04)
 number of electron     112.0000040 magnetization 
 augmentation part       25.2525033 magnetization 

 Broyden mixing:
  rms(total) = 0.32671E-02    rms(broyden)= 0.32629E-02
  rms(prec ) = 0.37148E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6546.08262870
  -Hartree energ DENC   =      -932.99579662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.29131738
  PAW double counting   =     15294.27074589   -14441.50982623
  entropy T*S    EENTRO =         0.00511739
  eigenvalues    EBANDS =      -259.25465647
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.52723167 eV

  energy without entropy =     -176.53234906  energy(sigma->0) =     -176.52893746


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2459975E-03  (-0.2103737E-03)
 number of electron     112.0000040 magnetization 
 augmentation part       25.2523180 magnetization 

 Broyden mixing:
  rms(total) = 0.23556E-02    rms(broyden)= 0.23524E-02
  rms(prec ) = 0.38264E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9969
  0.9969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6546.08262870
  -Hartree energ DENC   =      -933.00651224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.29088765
  PAW double counting   =     15294.08275134   -14441.32161317
  entropy T*S    EENTRO =         0.00449895
  eigenvalues    EBANDS =      -259.24421665
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.52747767 eV

  energy without entropy =     -176.53197661  energy(sigma->0) =     -176.52897731


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




----------------------------------------- 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    0.30: real time    0.30
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.61

 eigenvalue-minimisations  :   762
 total energy-change (2. order) : 0.9094008E-05  (-0.5318035E-05)
 number of electron     112.0000040 magnetization 
 augmentation part       25.2523180 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6546.08262870
  -Hartree energ DENC   =      -932.99414133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.29148819
  PAW double counting   =     15293.96757466   -14441.20692881
  entropy T*S    EENTRO =         0.00449900
  eigenvalues    EBANDS =      -259.25548566
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.52746857 eV

  energy without entropy =     -176.53196757  energy(sigma->0) =     -176.52896824


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




 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 -36.7057       2 -36.7166       3 -36.4293       4 -36.2787       5 -34.1175
       6 -33.8760       7 -33.8549       8 -33.8840       9 -34.6828      10 -35.0777
      11 -34.6927      12 -34.4100      13 -38.6085      14 -38.7578      15 -38.7441
      16 -38.4032
 
 
 
 E-fermi :   6.5002     XC(G=0): -12.6515     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7675      2.00000
      2     -24.6411      2.00000
      3     -24.5089      2.00000
      4     -24.4773      2.00000
      5     -24.4312      2.00000
      6     -24.3646      2.00000
      7     -24.3179      2.00000
      8     -24.2162      2.00000
      9     -24.1877      2.00000
     10     -24.1146      2.00000
     11     -23.8893      2.00000
     12     -23.7393      2.00000
     13      -1.4289      2.00000
     14       1.2551      2.00000
     15       1.3709      2.00000
     16       1.5403      2.00000
     17       1.8411      2.00000
     18       1.8851      2.00000
     19       2.0041      2.00000
     20       2.0518      2.00000
     21       2.2476      2.00000
     22       2.3152      2.00000
     23       2.5024      2.00000
     24       2.5950      2.00000
     25       2.6616      2.00000
     26       2.9013      2.00000
     27       2.9586      2.00000
     28       3.1784      2.00000
     29       3.2957      2.00000
     30       3.3240      2.00000
     31       3.3371      2.00000
     32       3.5191      2.00000
     33       3.6248      2.00000
     34       3.6418      2.00000
     35       3.7839      2.00000
     36       3.8287      2.00000
     37       3.9351      2.00000
     38       4.0789      2.00000
     39       4.2305      2.00000
     40       4.4225      2.00000
     41       4.4783      2.00000
     42       4.6048      2.00000
     43       4.6452      2.00000
     44       4.7842      2.00000
     45       4.8732      2.00000
     46       4.9205      2.00000
     47       5.2010      2.00000
     48       5.2404      2.00000
     49       5.3763      2.00000
     50       5.5746      2.00000
     51       5.6564      2.00000
     52       5.7179      2.00000
     53       5.7512      2.00000
     54       5.9694      2.00000
     55       6.1080      2.00000
     56       6.2248      2.00001
     57       6.5655     -0.00001
     58       6.9187     -0.00000
     59       7.2401     -0.00000
     60       7.2687     -0.00000
     61       7.3600     -0.00000
     62       7.5255     -0.00000
     63       7.5738     -0.00000
     64       7.6732     -0.00000
     65       7.7978     -0.00000
     66       7.8826     -0.00000
     67       8.0600     -0.00000
     68       8.1610     -0.00000
     69       8.2887     -0.00000
     70       8.3979     -0.00000
     71       8.6497      0.00000
     72       8.7803      0.00000
     73       8.9012      0.00000
     74       9.0430      0.00000
     75       9.1548      0.00000
     76       9.2559      0.00000
     77       9.3866      0.00000
     78       9.5258      0.00000
     79       9.6480      0.00000
     80       9.7567      0.00000
     81       9.8132      0.00000
     82       9.9642      0.00000
     83      10.0973      0.00000
     84      10.1852      0.00000
     85      10.2452      0.00000
     86      10.3064      0.00000
     87      10.4509      0.00000
     88      10.5742      0.00000
     89      10.6864      0.00000
     90      10.7455      0.00000
     91      10.8426      0.00000
     92      10.9743      0.00000
     93      11.0897      0.00000
     94      11.1332      0.00000
     95      11.3530      0.00000
     96      11.5210      0.00000
     97      11.6118      0.00000
     98      11.7571      0.00000
     99      11.9029      0.00000
    100      11.9276      0.00000
    101      12.1714      0.00000
    102      12.3122      0.00000
    103      12.5896      0.00000
    104      12.6724      0.00000
    105      13.2203      0.00000
    106      15.1412      0.00000
    107      15.1981      0.00000
    108      15.5951      0.00000
    109      16.1361      0.00000
    110      16.2061      0.00000
    111      16.5587      0.00000
    112      16.7690      0.00000
    113      17.0797      0.00000
    114      17.4970      0.00000
    115      17.8054      0.00000
    116      18.0471      0.00000
    117      18.1454      0.00000
    118      18.2675      0.00000
    119      18.8970      0.00000
    120      19.1063      0.00000
    121      19.2781      0.00000
    122      19.5726      0.00000
    123      19.7026      0.00000
    124      19.9037      0.00000
    125      19.9653      0.00000
    126      20.2879      0.00000
    127      20.3180      0.00000
    128      20.3652      0.00000
    129      20.4531      0.00000
    130      20.6174      0.00000
    131      20.7301      0.00000
    132      21.0120      0.00000
    133      21.1612      0.00000
    134      21.3729      0.00000
    135      21.7655      0.00000
    136      21.9017      0.00000
    137      21.9437      0.00000
    138      22.1958      0.00000
    139      22.4798      0.00000
    140      22.6197      0.00000
    141      22.6880      0.00000
    142      22.9176      0.00000
    143      22.9482      0.00000
    144      23.1489      0.00000
    145      23.3118      0.00000
    146      23.4535      0.00000
    147      23.7988      0.00000
    148      24.1990      0.00000
    149      24.3112      0.00000
    150      24.3637      0.00000
    151      24.5643      0.00000
    152      24.6279      0.00000
    153      24.9136      0.00000
    154      25.2951      0.00000
    155      25.4271      0.00000
    156      25.6402      0.00000
    157      25.8154      0.00000
    158      25.9193      0.00000
    159      26.0225      0.00000
    160      26.2484      0.00000
    161      26.4045      0.00000
    162      26.6627      0.00000
    163      26.9832      0.00000
    164      27.0531      0.00000
    165      27.2858      0.00000
    166      27.6510      0.00000
    167      27.8620      0.00000
    168      27.9522      0.00000
    169      28.0005      0.00000
    170      28.3703      0.00000
    171      28.5268      0.00000
    172      28.7963      0.00000
    173      28.9869      0.00000
    174      29.0972      0.00000
    175      29.2801      0.00000
    176      29.6127      0.00000
    177      29.7798      0.00000
    178      29.9306      0.00000
    179      29.9624      0.00000
    180      30.2190      0.00000
    181      30.4756      0.00000
    182      30.4846      0.00000
    183      30.9236      0.00000
    184      31.1193      0.00000
    185      31.2436      0.00000
    186      31.3602      0.00000
    187      31.6012      0.00000
    188      31.6938      0.00000
    189      31.9599      0.00000
    190      32.2681      0.00000
    191      32.4398      0.00000
    192      32.5174      0.00000
    193      32.7343      0.00000
    194      32.8595      0.00000
    195      33.0608      0.00000
    196      33.1500      0.00000
    197      33.2216      0.00000
    198      33.4293      0.00000
    199      33.4852      0.00000
    200      33.7822      0.00000
    201      33.8723      0.00000
    202      33.9188      0.00000
    203      34.1148      0.00000
    204      34.1764      0.00000
    205      34.3382      0.00000
    206      34.4938      0.00000
    207      34.5830      0.00000
    208      34.7356      0.00000
    209      34.8260      0.00000
    210      34.9957      0.00000
    211      35.0601      0.00000
    212      35.2574      0.00000
    213      35.3706      0.00000
    214      35.4756      0.00000
    215      35.6446      0.00000
    216      35.8425      0.00000
    217      35.9612      0.00000
    218      36.0522      0.00000
    219      36.3553      0.00000
    220      36.4272      0.00000
    221      36.6501      0.00000
    222      36.7328      0.00000
    223      36.9371      0.00000
    224      36.9759      0.00000
    225      37.0597      0.00000
    226      37.4877      0.00000
    227      37.5391      0.00000
    228      37.7361      0.00000
    229      37.7858      0.00000
    230      37.8204      0.00000
    231      38.1353      0.00000
    232      38.1767      0.00000
    233      38.3551      0.00000
    234      38.5387      0.00000
    235      38.6332      0.00000
    236      38.7625      0.00000
    237      38.8935      0.00000
    238      38.9341      0.00000
    239      39.1118      0.00000
    240      39.2465      0.00000
    241      39.3923      0.00000
    242      39.4404      0.00000
    243      39.5498      0.00000
    244      39.6122      0.00000
    245      39.6897      0.00000
    246      39.9121      0.00000
    247      40.2168      0.00000
    248      40.4302      0.00000
    249      40.5913      0.00000
    250      40.6108      0.00000
    251      40.8155      0.00000
    252      40.9057      0.00000
    253      41.1131      0.00000
    254      41.1733      0.00000
    255      41.2598      0.00000
    256      41.4820      0.00000
    257      41.5605      0.00000
    258      41.5919      0.00000
    259      41.6634      0.00000
    260      41.6997      0.00000
    261      41.7476      0.00000
    262      41.7809      0.00000
    263      41.7990      0.00000
    264      41.8056      0.00000
    265      41.8444      0.00000
    266      41.8809      0.00000
    267      41.8895      0.00000
    268      41.9216      0.00000
    269      41.9505      0.00000
    270      41.9841      0.00000
    271      42.0111      0.00000
    272      42.0212      0.00000
    273      42.0266      0.00000
    274      42.0377      0.00000
    275      42.0577      0.00000
    276      42.0897      0.00000
    277      42.1317      0.00000
    278      42.1542      0.00000
    279      42.2137      0.00000
    280      42.2301      0.00000
    281      42.2368      0.00000
    282      42.2527      0.00000
    283      42.3311      0.00000
    284      42.3684      0.00000
    285      42.4109      0.00000
    286      42.4249      0.00000
    287      42.4822      0.00000
    288      42.5208      0.00000
    289      42.6089      0.00000
    290      42.7220      0.00000
    291      42.7747      0.00000
    292      42.8949      0.00000
    293      43.0021      0.00000
    294      43.1966      0.00000
    295      43.3211      0.00000
    296      43.6077      0.00000
    297      43.7906      0.00000
    298      44.0140      0.00000
    299      44.0520      0.00000
    300      44.1463      0.00000
    301      44.4775      0.00000
    302      44.6333      0.00000
    303      44.7291      0.00000
    304      44.8881      0.00000
    305      45.2643      0.00000
    306      45.4868      0.00000
    307      45.5425      0.00000
    308      45.7448      0.00000
    309      45.8846      0.00000
    310      45.9589      0.00000
    311      46.0000      0.00000
    312      46.1352      0.00000
    313      46.2750      0.00000
    314      46.4201      0.00000
    315      46.5006      0.00000
    316      46.6766      0.00000
    317      46.7838      0.00000
    318      46.9009      0.00000
    319      47.0842      0.00000
    320      47.1904      0.00000
    321      47.2155      0.00000
    322      47.3163      0.00000
    323      47.3692      0.00000
    324      47.4067      0.00000
    325      47.4850      0.00000
    326      47.4995      0.00000
    327      47.6074      0.00000
    328      47.6912      0.00000
    329      47.7402      0.00000
    330      47.7547      0.00000
    331      47.8240      0.00000
    332      47.8824      0.00000
    333      47.9202      0.00000
    334      47.9736      0.00000
    335      48.1522      0.00000
    336      48.2546      0.00000
    337      48.3208      0.00000
    338      48.3955      0.00000
    339      48.6684      0.00000
    340      48.7977      0.00000
    341      48.8575      0.00000
    342      48.9964      0.00000
    343      49.1488      0.00000
    344      49.5135      0.00000
    345      49.5809      0.00000
    346      49.8118      0.00000
    347      49.9584      0.00000
    348      49.9810      0.00000
    349      50.0769      0.00000
    350      50.2384      0.00000
    351      50.3928      0.00000
    352      50.5876      0.00000
    353      50.7844      0.00000
    354      50.8637      0.00000
    355      51.2003      0.00000
    356      51.3723      0.00000
    357      51.4223      0.00000
    358      51.4568      0.00000
    359      51.7671      0.00000
    360      51.8655      0.00000
    361      51.9778      0.00000
    362      52.0263      0.00000
    363      52.3121      0.00000
    364      52.4609      0.00000
    365      52.5836      0.00000
    366      52.6560      0.00000
    367      52.7803      0.00000
    368      53.0101      0.00000
    369      53.0752      0.00000
    370      53.2659      0.00000
    371      53.3680      0.00000
    372      53.4634      0.00000
    373      53.5570      0.00000
    374      53.6582      0.00000
    375      53.8892      0.00000
    376      53.8952      0.00000
    377      54.1292      0.00000
    378      54.4368      0.00000
    379      54.5345      0.00000
    380      54.6902      0.00000
    381      54.8737      0.00000
    382      54.9425      0.00000
    383      55.0626      0.00000
    384      55.2254      0.00000
    385      55.3177      0.00000
    386      55.4220      0.00000
    387      55.6010      0.00000
    388      55.7933      0.00000
    389      55.8705      0.00000
    390      55.9905      0.00000
    391      56.1499      0.00000
    392      56.3702      0.00000
    393      56.4884      0.00000
    394      56.6370      0.00000
    395      56.6472      0.00000
    396      56.7291      0.00000
    397      56.7997      0.00000
    398      56.9430      0.00000
    399      57.0997      0.00000
    400      57.3227      0.00000
    401      57.4587      0.00000
    402      57.6759      0.00000
    403      57.7121      0.00000
    404      57.8856      0.00000
    405      57.9693      0.00000
    406      57.9834      0.00000
    407      58.2229      0.00000
    408      58.3215      0.00000
    409      58.5155      0.00000
    410      58.5925      0.00000
    411      58.7205      0.00000
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    414      59.0433      0.00000
    415      59.2732      0.00000
    416      59.4744      0.00000
    417      59.5803      0.00000
    418      59.7290      0.00000
    419      59.8923      0.00000
    420      59.9576      0.00000
    421      60.0698      0.00000
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    428      61.0107      0.00000
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    434      61.8105      0.00000
    435      61.9282      0.00000
    436      62.1258      0.00000
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    438      62.4157      0.00000
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    442      63.1190      0.00000
    443      63.2051      0.00000
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    451      64.1985      0.00000
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    465      65.7685      0.00000
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    467      66.0154      0.00000
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    477      67.7139      0.00000
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    479      68.3252      0.00000
    480      68.4804      0.00000
    481      68.6246      0.00000
    482      68.8392      0.00000
    483      68.9287      0.00000
    484      69.2884      0.00000
    485      69.4243      0.00000
    486      69.4719      0.00000
    487      69.6155      0.00000
    488      69.9532      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
 -7.287   0.034   0.015  -0.013   0.005  -7.511   0.034   0.015
  0.034  -7.275   0.002  -0.023   0.009   0.034  -7.500   0.002
  0.015   0.002  -7.272   0.012  -0.000   0.015   0.002  -7.497
 -0.013  -0.023   0.012  -7.265   0.023  -0.013  -0.022   0.012
  0.005   0.009  -0.000   0.023  -7.293   0.005   0.009  -0.000
 -7.511   0.034   0.015  -0.013   0.005  -7.726   0.034   0.015
  0.034  -7.500   0.002  -0.022   0.009   0.034  -7.714   0.002
  0.015   0.002  -7.497   0.012  -0.000   0.015   0.002  -7.711
 -0.013  -0.022   0.012  -7.490   0.022  -0.013  -0.022   0.012
  0.005   0.009  -0.000   0.022  -7.517   0.004   0.009  -0.000
  0.015   0.007  -0.007  -0.020  -0.005   0.015   0.008  -0.007
  0.030   0.014  -0.014  -0.040  -0.010   0.030   0.015  -0.014
 -0.018   0.014  -0.013   0.001  -0.030  -0.018   0.014  -0.013
  0.001   0.033   0.020  -0.022  -0.000   0.001   0.034   0.021
  0.025   0.001   0.007   0.013  -0.017   0.026   0.001   0.007
 -0.022   0.020  -0.017   0.001  -0.040  -0.022   0.020  -0.017
  0.001   0.044   0.028  -0.027  -0.000   0.001   0.044   0.028
  0.034   0.001   0.009   0.020  -0.021   0.034   0.001   0.009
 total augmentation occupancy for first ion, spin component:           1
  1.715  -0.227   0.011   0.190   0.307  -2.727   0.292   0.034  -0.293  -0.359   0.017  -0.015   0.001  -0.024  -0.067   0.004
 -0.227   2.213   0.428   0.126  -0.097   0.301  -3.199  -0.453  -0.234   0.098  -0.102   0.001  -0.005  -0.055  -0.014  -0.005
  0.011   0.428   1.658  -0.008   0.155   0.049  -0.458  -2.448  -0.047  -0.338  -0.030   0.019   0.007  -0.038  -0.008   0.005
  0.190   0.126  -0.008   1.572   0.107  -0.288  -0.217  -0.048  -2.404  -0.111  -0.090   0.009  -0.055   0.002   0.005   0.004
  0.307  -0.097   0.155   0.107   1.571  -0.374   0.095  -0.326  -0.101  -2.457   0.176   0.003   0.043   0.016  -0.045   0.006
 -2.727   0.301   0.049  -0.288  -0.374   4.643  -0.171  -0.173   0.338   0.393   0.006   0.036  -0.012   0.024   0.066  -0.005
  0.292  -3.199  -0.458  -0.217   0.095  -0.171   5.098   0.554   0.187  -0.151   0.208   0.016   0.024   0.059   0.032   0.007
  0.034  -0.453  -2.448  -0.048  -0.326  -0.173   0.554   4.159   0.032   0.616   0.031  -0.026   0.005   0.068  -0.001  -0.009
 -0.293  -0.234  -0.047  -2.404  -0.101   0.338   0.187   0.032   4.196   0.081   0.093  -0.034   0.050   0.006  -0.047  -0.003
 -0.359   0.098  -0.338  -0.111  -2.457   0.393  -0.151   0.616   0.081   4.226  -0.315  -0.010  -0.058  -0.037   0.058  -0.014
  0.017  -0.102  -0.030  -0.090   0.176   0.006   0.208   0.031   0.093  -0.315   1.917  -0.074   0.001   0.052   0.034   0.008
 -0.015   0.001   0.019   0.009   0.003   0.036   0.016  -0.026  -0.034  -0.010  -0.074   0.006  -0.001   0.001   0.002   0.000
  0.001  -0.005   0.007  -0.055   0.043  -0.012   0.024   0.005   0.050  -0.058   0.001  -0.001   0.305  -0.003   0.009  -0.031
 -0.024  -0.055  -0.038   0.002   0.016   0.024   0.059   0.068   0.006  -0.037   0.052   0.001  -0.003   0.289   0.015   0.002
 -0.067  -0.014  -0.008   0.005  -0.045   0.066   0.032  -0.001  -0.047   0.058   0.034   0.002   0.009   0.015   0.251   0.000
  0.004  -0.005   0.005   0.004   0.006  -0.005   0.007  -0.009  -0.003  -0.014   0.008   0.000  -0.031   0.002   0.000   0.003
  0.003  -0.001   0.003   0.001  -0.002  -0.001   0.012   0.002  -0.011   0.004   0.001   0.000   0.002  -0.032  -0.001  -0.000
  0.001   0.000  -0.001  -0.004   0.009   0.004  -0.001   0.001   0.012  -0.014  -0.006  -0.000   0.000  -0.002  -0.029  -0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.795E+01 0.455E+02 0.803E+02   -.678E+01 -.473E+02 -.813E+02   -.739E+00 0.993E+00 -.592E+00   0.218E-02 -.279E-02 -.275E-02
   0.208E+02 -.438E+02 0.406E+02   -.204E+02 0.436E+02 -.421E+02   -.289E+00 0.647E-01 0.223E+01   0.480E-02 0.863E-02 -.781E-04
   -.464E+02 0.128E+02 0.433E+01   0.460E+02 -.133E+02 -.409E+01   0.134E+01 0.114E+01 -.270E+00   -.366E-02 -.375E-02 0.400E-03
   0.440E+02 0.196E+01 -.569E+02   -.412E+02 0.506E+00 0.572E+02   -.252E+01 -.164E+01 -.670E+00   0.238E-02 -.395E-02 -.989E-04
   0.409E+02 -.263E+02 0.853E+02   -.383E+02 0.227E+02 -.841E+02   -.104E+01 0.160E+01 0.231E+00   0.226E-02 -.446E-02 0.374E-02
   0.601E+02 0.475E+02 -.886E+02   -.623E+02 -.464E+02 0.878E+02   0.117E+01 -.580E+00 -.841E+00   0.541E-02 0.839E-03 -.471E-03
   -.562E+02 -.756E+02 0.340E+02   0.575E+02 0.775E+02 -.330E+02   -.756E+00 -.230E+01 -.101E+01   -.979E-02 0.424E-02 -.122E-02
   -.562E+02 0.387E+02 -.941E+02   0.552E+02 -.383E+02 0.963E+02   0.270E-01 0.795E+00 -.101E+01   -.739E-02 0.470E-03 0.600E-02
   -.289E+02 -.205E+02 0.396E+02   0.285E+02 0.216E+02 -.398E+02   0.578E+00 -.322E+00 -.765E+00   -.938E-03 -.238E-02 0.429E-03
   0.515E+02 0.662E+01 -.277E+01   -.514E+02 -.607E+01 0.225E+01   -.139E+01 0.700E+00 -.338E-01   0.353E-02 -.253E-02 0.171E-03
   0.286E+02 -.214E+02 -.131E+02   -.280E+02 0.217E+02 0.136E+02   -.105E+01 0.426E+00 0.222E+00   0.326E-02 0.253E-02 0.262E-03
   -.379E+02 0.225E+01 -.405E+02   0.375E+02 -.310E+01 0.422E+02   0.521E+00 -.862E+00 -.957E+00   -.214E-03 -.762E-03 -.454E-03
   -.191E+02 0.412E+02 -.343E+02   0.190E+02 -.416E+02 0.354E+02   0.943E+00 -.132E+01 -.108E+00   -.531E-02 -.231E-02 0.401E-03
   0.407E+01 -.277E+02 -.247E+02   -.496E+01 0.278E+02 0.256E+02   0.412E+00 0.353E+00 -.724E+00   -.195E-02 0.189E-02 0.656E-04
   0.359E+02 0.337E+02 0.538E+02   -.380E+02 -.334E+02 -.552E+02   -.329E+00 -.624E-01 0.104E+01   0.634E-03 0.858E-03 -.295E-03
   -.476E+02 -.142E+02 0.197E+02   0.477E+02 0.140E+02 -.207E+02   0.159E+01 0.283E+00 0.660E+00   -.378E-02 0.263E-02 -.391E-04
 -----------------------------------------------------------------------------------------------
   0.153E+01 0.727E+00 0.260E+01   0.426E-13 0.107E-13 -.746E-13   -.153E+01 -.730E+00 -.260E+01   -.857E-02 -.848E-03 0.606E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.12473      2.38640      0.96392         0.442044     -0.775073     -1.632459
      1.78075      4.58967      1.59517         0.116376     -0.089932      0.774240
      4.96912      1.12209      2.25853         0.920427      0.644692     -0.021055
      2.31789      0.26644      2.61247         0.294329      0.823564     -0.423830
      3.44823      0.23135      0.31875         1.579639     -1.995023      1.445471
      3.44753      2.97940      3.01399        -1.045536      0.482456     -1.666606
      5.05405      4.70042      1.87150         0.589698     -0.403362      0.052502
      0.31266      3.12144      3.30154        -1.048025      1.200942      1.242037
      0.20493      0.06949      0.41179         0.143779      0.761316     -0.950274
      2.47027      1.55219      5.00612        -1.299189      1.243529     -0.553439
      2.10254      4.74045      4.96267        -0.480155      0.730332      0.652304
      0.17561      0.04887      3.71041         0.183260     -1.712157      0.653591
      5.48375      1.85599      5.21711         0.877269     -1.731931      0.934505
      4.43486      5.58148      4.42153        -0.484051      0.484032      0.200766
      3.81779      3.44410      0.00114        -2.460312      0.192155     -0.343325
      6.17112      4.22880      5.87143         1.666840      0.140748     -0.361243
 -----------------------------------------------------------------------------------
    total drift:                               -0.003609     -0.003711      0.003186


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.52746857 eV

  energy  without entropy=     -176.53196757  energy(sigma->0) =     -176.52896824
 
 d Force =-0.1689805E-01[-0.257E-01,-0.812E-02]  d Energy =-0.1682456E-01-0.735E-04
 d Force = 0.1312231E+01[ 0.118E+01, 0.144E+01]  d Ewald  = 0.1312256E+01-0.255E-04


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


    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  =      -176.527469  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.782448 eV

  maximum distance moved by ions :      0.22E-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= 2.003 BETA=-1.007
     LOOP+:  cpu time    3.38: real time    3.40


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.33: 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  :  1648
 total energy-change (2. order) : 0.2015712E-01  (-0.2067057E-03)
 number of electron     112.0000046 magnetization 
 augmentation part       25.2537588 magnetization 

 Broyden mixing:
  rms(total) = 0.26085E-02    rms(broyden)= 0.26030E-02
  rms(prec ) = 0.31463E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6547.16781764
  -Hartree energ DENC   =      -931.89254145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.29672964
  PAW double counting   =     15294.12506047   -14441.34889767
  entropy T*S    EENTRO =         0.00449813
  eigenvalues    EBANDS =      -259.26202321
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.50732055 eV

  energy without entropy =     -176.51181868  energy(sigma->0) =     -176.50881992


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  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) :-0.4014080E-03  (-0.5137836E-03)
 number of electron     112.0000046 magnetization 
 augmentation part       25.2537312 magnetization 

 Broyden mixing:
  rms(total) = 0.20100E-02    rms(broyden)= 0.20051E-02
  rms(prec ) = 0.30793E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7210
  0.7210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6547.16781764
  -Hartree energ DENC   =      -931.89880619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.29644294
  PAW double counting   =     15293.78551789   -14441.00979986
  entropy T*S    EENTRO =         0.00506229
  eigenvalues    EBANDS =      -259.25656598
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.50772196 eV

  energy without entropy =     -176.51278424  energy(sigma->0) =     -176.50940939


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




----------------------------------------- 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    0.33: 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  :   824
 total energy-change (2. order) : 0.1515142E-04  (-0.1147460E-04)
 number of electron     112.0000046 magnetization 
 augmentation part       25.2537312 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6547.16781764
  -Hartree energ DENC   =      -931.89902060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.29643394
  PAW double counting   =     15293.61857345   -14440.84276420
  entropy T*S    EENTRO =         0.00506593
  eigenvalues    EBANDS =      -259.25644026
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.50770680 eV

  energy without entropy =     -176.51277273  energy(sigma->0) =     -176.50939545


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




 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 -36.7093       2 -36.7095       3 -36.4366       4 -36.2779       5 -34.1083
       6 -33.8788       7 -33.8513       8 -33.8887       9 -34.6780      10 -35.0730
      11 -34.7013      12 -34.4069      13 -38.6116      14 -38.7580      15 -38.7425
      16 -38.3991
 
 
 
 E-fermi :   6.2919     XC(G=0): -12.6512     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7582      2.00000
      2     -24.6370      2.00000
      3     -24.5011      2.00000
      4     -24.4721      2.00000
      5     -24.4236      2.00000
      6     -24.3631      2.00000
      7     -24.3186      2.00000
      8     -24.2182      2.00000
      9     -24.1887      2.00000
     10     -24.1145      2.00000
     11     -23.8977      2.00000
     12     -23.7418      2.00000
     13      -1.4293      2.00000
     14       1.2525      2.00000
     15       1.3673      2.00000
     16       1.5372      2.00000
     17       1.8395      2.00000
     18       1.8845      2.00000
     19       2.0054      2.00000
     20       2.0510      2.00000
     21       2.2470      2.00000
     22       2.3143      2.00000
     23       2.5023      2.00000
     24       2.5950      2.00000
     25       2.6607      2.00000
     26       2.9075      2.00000
     27       2.9582      2.00000
     28       3.1796      2.00000
     29       3.2878      2.00000
     30       3.3174      2.00000
     31       3.3367      2.00000
     32       3.5200      2.00000
     33       3.6245      2.00000
     34       3.6389      2.00000
     35       3.7771      2.00000
     36       3.8288      2.00000
     37       3.9419      2.00000
     38       4.0742      2.00000
     39       4.2304      2.00000
     40       4.4260      2.00000
     41       4.4815      2.00000
     42       4.6076      2.00000
     43       4.6368      2.00000
     44       4.7877      2.00000
     45       4.8726      2.00000
     46       4.9134      2.00000
     47       5.2021      2.00000
     48       5.2339      2.00000
     49       5.3816      2.00000
     50       5.5649      2.00000
     51       5.6730      2.00000
     52       5.7186      2.00000
     53       5.7454      2.00000
     54       5.9747      2.00000
     55       6.1088      2.00420
     56       6.2274      1.99580
     57       6.5742     -0.00000
     58       6.9211     -0.00000
     59       7.2301     -0.00000
     60       7.2702     -0.00000
     61       7.3854     -0.00000
     62       7.5265     -0.00000
     63       7.5701     -0.00000
     64       7.6599     -0.00000
     65       7.7906     -0.00000
     66       7.8893     -0.00000
     67       8.0598     -0.00000
     68       8.1565     -0.00000
     69       8.2880     -0.00000
     70       8.3972     -0.00000
     71       8.6476      0.00000
     72       8.7645      0.00000
     73       8.9045      0.00000
     74       9.0382      0.00000
     75       9.1747      0.00000
     76       9.2564      0.00000
     77       9.3847      0.00000
     78       9.5211      0.00000
     79       9.6455      0.00000
     80       9.7517      0.00000
     81       9.8200      0.00000
     82       9.9703      0.00000
     83      10.0999      0.00000
     84      10.1855      0.00000
     85      10.2452      0.00000
     86      10.3013      0.00000
     87      10.4405      0.00000
     88      10.5890      0.00000
     89      10.6896      0.00000
     90      10.7420      0.00000
     91      10.8495      0.00000
     92      10.9759      0.00000
     93      11.0853      0.00000
     94      11.1311      0.00000
     95      11.3372      0.00000
     96      11.5210      0.00000
     97      11.6073      0.00000
     98      11.7668      0.00000
     99      11.9040      0.00000
    100      11.9356      0.00000
    101      12.1670      0.00000
    102      12.3147      0.00000
    103      12.5900      0.00000
    104      12.6721      0.00000
    105      13.2237      0.00000
    106      15.1382      0.00000
    107      15.1896      0.00000
    108      15.5936      0.00000
    109      16.1442      0.00000
    110      16.2112      0.00000
    111      16.5631      0.00000
    112      16.7818      0.00000
    113      17.0643      0.00000
    114      17.5059      0.00000
    115      17.8080      0.00000
    116      18.0547      0.00000
    117      18.1531      0.00000
    118      18.2663      0.00000
    119      18.9039      0.00000
    120      19.0993      0.00000
    121      19.2752      0.00000
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    488      70.0357      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
 -7.288   0.034   0.016  -0.013   0.005  -7.512   0.034   0.016
  0.034  -7.276   0.002  -0.023   0.009   0.034  -7.501   0.002
  0.016   0.002  -7.273   0.012  -0.001   0.016   0.002  -7.497
 -0.013  -0.023   0.012  -7.265   0.023  -0.013  -0.023   0.012
  0.005   0.009  -0.001   0.023  -7.294   0.005   0.009  -0.001
 -7.512   0.034   0.016  -0.013   0.005  -7.726   0.034   0.015
  0.034  -7.501   0.002  -0.023   0.009   0.034  -7.715   0.002
  0.016   0.002  -7.497   0.012  -0.001   0.015   0.002  -7.712
 -0.013  -0.023   0.012  -7.490   0.022  -0.013  -0.023   0.012
  0.005   0.009  -0.001   0.022  -7.518   0.005   0.009  -0.001
  0.015   0.007  -0.007  -0.020  -0.005   0.015   0.008  -0.007
  0.031   0.014  -0.014  -0.040  -0.010   0.031   0.015  -0.014
 -0.014   0.016  -0.015   0.001  -0.034  -0.014   0.016  -0.015
  0.001   0.036   0.021  -0.020  -0.001   0.001   0.036   0.021
  0.028   0.001   0.006   0.014  -0.015   0.028   0.001   0.006
 -0.018   0.022  -0.020   0.001  -0.045  -0.018   0.022  -0.020
  0.001   0.047   0.028  -0.024  -0.001   0.001   0.048   0.029
  0.038   0.001   0.007   0.020  -0.019   0.038   0.001   0.007
 total augmentation occupancy for first ion, spin component:           1
  1.737  -0.226   0.003   0.194   0.316  -2.755   0.295   0.047  -0.300  -0.372   0.012  -0.015   0.002  -0.024  -0.072   0.003
 -0.226   2.228   0.436   0.130  -0.098   0.305  -3.217  -0.465  -0.242   0.098  -0.106   0.001   0.000  -0.060  -0.013  -0.006
  0.003   0.436   1.664  -0.002   0.150   0.062  -0.470  -2.457  -0.052  -0.330  -0.032   0.019   0.004  -0.043  -0.006   0.006
  0.194   0.130  -0.002   1.579   0.111  -0.295  -0.225  -0.053  -2.415  -0.116  -0.087   0.009  -0.055  -0.002   0.007   0.003
  0.316  -0.098   0.150   0.111   1.583  -0.386   0.096  -0.319  -0.106  -2.473   0.167   0.004   0.041   0.016  -0.052   0.008
 -2.755   0.305   0.062  -0.295  -0.386   4.677  -0.179  -0.189   0.349   0.408   0.013   0.037  -0.012   0.022   0.072  -0.003
  0.295  -3.217  -0.470  -0.225   0.096  -0.179   5.119   0.570   0.199  -0.153   0.213   0.016   0.020   0.063   0.031   0.009
  0.047  -0.465  -2.457  -0.053  -0.319  -0.189   0.570   4.171   0.036   0.607   0.033  -0.026   0.007   0.072  -0.004  -0.011
 -0.300  -0.242  -0.052  -2.415  -0.106   0.349   0.199   0.036   4.213   0.087   0.092  -0.034   0.050   0.013  -0.049  -0.003
 -0.372   0.098  -0.330  -0.116  -2.473   0.408  -0.153   0.607   0.087   4.250  -0.303  -0.012  -0.056  -0.037   0.067  -0.017
  0.012  -0.106  -0.032  -0.087   0.167   0.013   0.213   0.033   0.092  -0.303   1.921  -0.073   0.003   0.051   0.036   0.008
 -0.015   0.001   0.019   0.009   0.004   0.037   0.016  -0.026  -0.034  -0.012  -0.073   0.006  -0.000   0.001   0.002   0.000
  0.002   0.000   0.004  -0.055   0.041  -0.012   0.020   0.007   0.050  -0.056   0.003  -0.000   0.305  -0.002   0.010  -0.031
 -0.024  -0.060  -0.043  -0.002   0.016   0.022   0.063   0.072   0.013  -0.037   0.051   0.001  -0.002   0.289   0.016   0.002
 -0.072  -0.013  -0.006   0.007  -0.052   0.072   0.031  -0.004  -0.049   0.067   0.036   0.002   0.010   0.016   0.253  -0.000
  0.003  -0.006   0.006   0.003   0.008  -0.003   0.009  -0.011  -0.003  -0.017   0.008   0.000  -0.031   0.002  -0.000   0.003
  0.003  -0.001   0.004   0.001  -0.001  -0.000   0.013   0.001  -0.011   0.003   0.001   0.000   0.002  -0.032  -0.001  -0.000
  0.001   0.000  -0.001  -0.004   0.009   0.005  -0.001   0.001   0.012  -0.015  -0.005  -0.000  -0.000  -0.002  -0.029  -0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.972E+01 0.464E+02 0.801E+02   -.864E+01 -.484E+02 -.812E+02   -.810E+00 0.103E+01 -.548E+00   -.525E-02 0.218E-02 0.190E-02
   0.212E+02 -.458E+02 0.408E+02   -.208E+02 0.460E+02 -.421E+02   -.375E+00 -.207E-01 0.227E+01   -.803E-02 -.933E-02 -.149E-02
   -.471E+02 0.979E+01 0.186E+01   0.466E+02 -.102E+02 -.155E+01   0.138E+01 0.119E+01 -.234E+00   0.487E-02 0.551E-02 0.526E-03
   0.435E+02 0.228E+01 -.565E+02   -.406E+02 0.103E+00 0.566E+02   -.257E+01 -.158E+01 -.634E+00   -.284E-02 0.515E-02 0.105E-03
   0.427E+02 -.252E+02 0.847E+02   -.400E+02 0.214E+02 -.831E+02   -.105E+01 0.164E+01 0.573E-01   0.325E-02 0.371E-02 -.142E-02
   0.563E+02 0.481E+02 -.915E+02   -.584E+02 -.472E+02 0.908E+02   0.115E+01 -.451E+00 -.818E+00   -.884E-03 -.173E-02 0.216E-02
   -.569E+02 -.729E+02 0.307E+02   0.582E+02 0.746E+02 -.295E+02   -.753E+00 -.226E+01 -.108E+01   0.842E-02 -.839E-02 0.346E-02
   -.524E+02 0.389E+02 -.942E+02   0.512E+02 -.385E+02 0.965E+02   0.929E-01 0.784E+00 -.101E+01   0.162E-02 -.467E-02 -.492E-02
   -.301E+02 -.212E+02 0.398E+02   0.297E+02 0.223E+02 -.400E+02   0.640E+00 -.275E+00 -.845E+00   -.628E-04 0.351E-02 -.120E-02
   0.513E+02 0.556E+01 -.873E+00   -.513E+02 -.495E+01 0.218E+00   -.136E+01 0.761E+00 -.354E-01   -.337E-02 0.312E-02 0.855E-03
   0.278E+02 -.209E+02 -.126E+02   -.272E+02 0.212E+02 0.130E+02   -.102E+01 0.361E+00 0.215E+00   -.300E-02 -.342E-02 0.391E-03
   -.373E+02 0.165E+01 -.403E+02   0.370E+02 -.246E+01 0.419E+02   0.537E+00 -.839E+00 -.957E+00   -.170E-02 0.162E-02 0.128E-02
   -.190E+02 0.401E+02 -.323E+02   0.190E+02 -.406E+02 0.333E+02   0.917E+00 -.127E+01 -.234E+00   0.464E-02 0.355E-02 0.143E-03
   0.431E+01 -.263E+02 -.235E+02   -.533E+01 0.265E+02 0.244E+02   0.383E+00 0.245E+00 -.730E+00   0.311E-02 -.187E-02 0.888E-03
   0.349E+02 0.332E+02 0.561E+02   -.370E+02 -.330E+02 -.575E+02   -.260E+00 0.258E-01 0.919E+00   0.144E-02 -.108E-02 -.725E-03
   -.474E+02 -.133E+02 0.206E+02   0.476E+02 0.131E+02 -.217E+02   0.166E+01 0.214E+00 0.708E+00   0.311E-02 -.486E-02 -.113E-03
 -----------------------------------------------------------------------------------------------
   0.143E+01 0.445E+00 0.297E+01   -.284E-13 -.178E-13 -.117E-12   -.144E+01 -.446E+00 -.296E+01   0.534E-02 -.700E-02 0.183E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.12947      2.38890      0.96235         0.270007     -0.922213     -1.640052
      1.78156      4.58000      1.58881         0.086530      0.102052      0.882114
      4.96917      1.11508      2.24647         0.924494      0.768795      0.083707
      2.31777      0.26294      2.61865         0.312048      0.808916     -0.513933
      3.44781      0.23559      0.31281         1.559422     -2.104227      1.588314
      3.44409      2.98120      3.00399        -0.943389      0.416512     -1.536121
      5.05246      4.70821      1.86394         0.535224     -0.489053      0.172637
      0.31620      3.12306      3.30171        -1.093926      1.176247      1.224850
      0.20435      0.06528      0.41700         0.246852      0.847578     -1.049581
      2.47013      1.55247      5.00943        -1.308894      1.380583     -0.689578
      2.10105      4.74236      4.96348        -0.415283      0.663779      0.636150
      0.17853      0.04808      3.71105         0.179493     -1.647801      0.638526
      5.48817      1.85602      5.22162         0.864328     -1.703108      0.799851
      4.44095      5.58784      4.42253        -0.633425      0.410346      0.170089
      3.81233      3.43859      0.00722        -2.390033      0.244424     -0.433444
      6.16345      4.23217      5.86891         1.802082      0.039050     -0.327914
 -----------------------------------------------------------------------------------
    total drift:                               -0.004470     -0.008119      0.005616


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.50770680 eV

  energy  without entropy=     -176.51277273  energy(sigma->0) =     -176.50939545
 
 d Force =-0.1975944E-01[-0.285E-01,-0.110E-01]  d Energy =-0.1976177E-01 0.233E-05
 d Force = 0.1085162E+01[ 0.952E+00, 0.122E+01]  d Ewald  = 0.1085189E+01-0.266E-04


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


    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  =      -176.507707  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.762686 eV

  maximum distance moved by ions :      0.21E-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= 2.005 BETA=-1.009
     LOOP+:  cpu time    3.44: real time    3.45


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.27: 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) : 0.2230273E-01  (-0.1248796E-03)
 number of electron     112.0000052 magnetization 
 augmentation part       25.2548490 magnetization 

 Broyden mixing:
  rms(total) = 0.29537E-02    rms(broyden)= 0.29409E-02
  rms(prec ) = 0.47098E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.01496667
  -Hartree energ DENC   =      -931.03747575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.29969383
  PAW double counting   =     15294.33484220   -14441.54692335
  entropy T*S    EENTRO =         0.00449751
  eigenvalues    EBANDS =      -259.25682982
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.48541923 eV

  energy without entropy =     -176.48991674  energy(sigma->0) =     -176.48691840


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




----------------------------------------- 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    0.38: 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) :-0.1955122E-03  (-0.2893135E-03)
 number of electron     112.0000052 magnetization 
 augmentation part       25.2552312 magnetization 

 Broyden mixing:
  rms(total) = 0.24707E-02    rms(broyden)= 0.24673E-02
  rms(prec ) = 0.54804E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6155
  0.6155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.01496667
  -Hartree energ DENC   =      -931.00562218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30094651
  PAW double counting   =     15294.54569815   -14441.75916429
  entropy T*S    EENTRO =         0.00493770
  eigenvalues    EBANDS =      -259.28668141
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.48561474 eV

  energy without entropy =     -176.49055244  energy(sigma->0) =     -176.48726064


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  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  :   794
 total energy-change (2. order) : 0.1614081E-04  (-0.7536102E-05)
 number of electron     112.0000052 magnetization 
 augmentation part       25.2552312 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.01496667
  -Hartree energ DENC   =      -931.02620584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30003043
  PAW double counting   =     15294.65610502   -14441.86899215
  entropy T*S    EENTRO =         0.00496142
  eigenvalues    EBANDS =      -259.26760042
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.48559860 eV

  energy without entropy =     -176.49056002  energy(sigma->0) =     -176.48725241


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




 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 -36.7141       2 -36.7024       3 -36.4438       4 -36.2764       5 -34.0988
       6 -33.8804       7 -33.8474       8 -33.8948       9 -34.6719      10 -35.0690
      11 -34.7092      12 -34.4040      13 -38.6145      14 -38.7573      15 -38.7414
      16 -38.3951
 
 
 
 E-fermi :   6.2955     XC(G=0): -12.6508     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7492      2.00000
      2     -24.6330      2.00000
      3     -24.4934      2.00000
      4     -24.4669      2.00000
      5     -24.4155      2.00000
      6     -24.3616      2.00000
      7     -24.3193      2.00000
      8     -24.2205      2.00000
      9     -24.1899      2.00000
     10     -24.1148      2.00000
     11     -23.9054      2.00000
     12     -23.7436      2.00000
     13      -1.4297      2.00000
     14       1.2495      2.00000
     15       1.3636      2.00000
     16       1.5337      2.00000
     17       1.8373      2.00000
     18       1.8832      2.00000
     19       2.0063      2.00000
     20       2.0510      2.00000
     21       2.2456      2.00000
     22       2.3145      2.00000
     23       2.5014      2.00000
     24       2.5950      2.00000
     25       2.6597      2.00000
     26       2.9132      2.00000
     27       2.9571      2.00000
     28       3.1803      2.00000
     29       3.2797      2.00000
     30       3.3105      2.00000
     31       3.3357      2.00000
     32       3.5208      2.00000
     33       3.6199      2.00000
     34       3.6384      2.00000
     35       3.7712      2.00000
     36       3.8306      2.00000
     37       3.9498      2.00000
     38       4.0698      2.00000
     39       4.2307      2.00000
     40       4.4288      2.00000
     41       4.4837      2.00000
     42       4.6069      2.00000
     43       4.6334      2.00000
     44       4.7904      2.00000
     45       4.8724      2.00000
     46       4.9068      2.00000
     47       5.2041      2.00000
     48       5.2273      2.00000
     49       5.3871      2.00000
     50       5.5544      2.00000
     51       5.6881      2.00000
     52       5.7126      2.00000
     53       5.7454      2.00000
     54       5.9804      2.00000
     55       6.1081      2.00334
     56       6.2308      1.99666
     57       6.5840     -0.00000
     58       6.9239     -0.00000
     59       7.2186     -0.00000
     60       7.2725     -0.00000
     61       7.4123     -0.00000
     62       7.5270     -0.00000
     63       7.5667     -0.00000
     64       7.6479     -0.00000
     65       7.7825     -0.00000
     66       7.8972     -0.00000
     67       8.0607     -0.00000
     68       8.1525     -0.00000
     69       8.2859     -0.00000
     70       8.3980     -0.00000
     71       8.6458      0.00000
     72       8.7496      0.00000
     73       8.9048      0.00000
     74       9.0354      0.00000
     75       9.1916      0.00000
     76       9.2579      0.00000
     77       9.3839      0.00000
     78       9.5162      0.00000
     79       9.6426      0.00000
     80       9.7473      0.00000
     81       9.8254      0.00000
     82       9.9738      0.00000
     83      10.1025      0.00000
     84      10.1867      0.00000
     85      10.2434      0.00000
     86      10.2982      0.00000
     87      10.4310      0.00000
     88      10.6033      0.00000
     89      10.6921      0.00000
     90      10.7391      0.00000
     91      10.8564      0.00000
     92      10.9769      0.00000
     93      11.0843      0.00000
     94      11.1303      0.00000
     95      11.3225      0.00000
     96      11.5202      0.00000
     97      11.6025      0.00000
     98      11.7756      0.00000
     99      11.9064      0.00000
    100      11.9428      0.00000
    101      12.1630      0.00000
    102      12.3177      0.00000
    103      12.5906      0.00000
    104      12.6710      0.00000
    105      13.2270      0.00000
    106      15.1313      0.00000
    107      15.1836      0.00000
    108      15.5921      0.00000
    109      16.1521      0.00000
    110      16.2159      0.00000
    111      16.5689      0.00000
    112      16.7951      0.00000
    113      17.0475      0.00000
    114      17.5150      0.00000
    115      17.8113      0.00000
    116      18.0591      0.00000
    117      18.1609      0.00000
    118      18.2663      0.00000
    119      18.9114      0.00000
    120      19.0907      0.00000
    121      19.2724      0.00000
    122      19.5648      0.00000
    123      19.6992      0.00000
    124      19.9081      0.00000
    125      19.9760      0.00000
    126      20.2763      0.00000
    127      20.3192      0.00000
    128      20.3919      0.00000
    129      20.4484      0.00000
    130      20.6240      0.00000
    131      20.7388      0.00000
    132      21.0017      0.00000
    133      21.1180      0.00000
    134      21.3615      0.00000
    135      21.7883      0.00000
    136      21.8910      0.00000
    137      21.9911      0.00000
    138      22.2109      0.00000
    139      22.4819      0.00000
    140      22.6373      0.00000
    141      22.6973      0.00000
    142      22.9242      0.00000
    143      22.9543      0.00000
    144      23.1645      0.00000
    145      23.3316      0.00000
    146      23.4447      0.00000
    147      23.7865      0.00000
    148      24.1891      0.00000
    149      24.2917      0.00000
    150      24.3414      0.00000
    151      24.5724      0.00000
    152      24.6539      0.00000
    153      24.8864      0.00000
    154      25.3421      0.00000
    155      25.4248      0.00000
    156      25.6387      0.00000
    157      25.8028      0.00000
    158      25.9082      0.00000
    159      26.0457      0.00000
    160      26.2802      0.00000
    161      26.4037      0.00000
    162      26.6706      0.00000
    163      26.9734      0.00000
    164      27.0811      0.00000
    165      27.2489      0.00000
    166      27.6526      0.00000
    167      27.8764      0.00000
    168      27.9052      0.00000
    169      27.9339      0.00000
    170      28.4004      0.00000
    171      28.5229      0.00000
    172      28.7858      0.00000
    173      28.9944      0.00000
    174      29.0685      0.00000
    175      29.3137      0.00000
    176      29.5888      0.00000
    177      29.8195      0.00000
    178      29.9308      0.00000
    179      29.9562      0.00000
    180      30.2614      0.00000
    181      30.4689      0.00000
    182      30.4918      0.00000
    183      30.9322      0.00000
    184      31.0819      0.00000
    185      31.2414      0.00000
    186      31.3188      0.00000
    187      31.5599      0.00000
    188      31.7033      0.00000
    189      31.9700      0.00000
    190      32.2807      0.00000
    191      32.4354      0.00000
    192      32.4958      0.00000
    193      32.7520      0.00000
    194      32.8710      0.00000
    195      33.0283      0.00000
    196      33.1498      0.00000
    197      33.2436      0.00000
    198      33.4101      0.00000
    199      33.4738      0.00000
    200      33.7701      0.00000
    201      33.8699      0.00000
    202      33.9237      0.00000
    203      34.1272      0.00000
    204      34.1754      0.00000
    205      34.3383      0.00000
    206      34.4769      0.00000
    207      34.5714      0.00000
    208      34.7229      0.00000
    209      34.8200      0.00000
    210      34.9871      0.00000
    211      35.0731      0.00000
    212      35.2232      0.00000
    213      35.3863      0.00000
    214      35.4796      0.00000
    215      35.6423      0.00000
    216      35.8580      0.00000
    217      35.9598      0.00000
    218      36.0198      0.00000
    219      36.3216      0.00000
    220      36.4665      0.00000
    221      36.6548      0.00000
    222      36.7340      0.00000
    223      36.9465      0.00000
    224      36.9940      0.00000
    225      37.0582      0.00000
    226      37.5086      0.00000
    227      37.5294      0.00000
    228      37.7474      0.00000
    229      37.7911      0.00000
    230      37.8428      0.00000
    231      38.1288      0.00000
    232      38.1689      0.00000
    233      38.3074      0.00000
    234      38.5560      0.00000
    235      38.6296      0.00000
    236      38.7859      0.00000
    237      38.9189      0.00000
    238      38.9356      0.00000
    239      39.1138      0.00000
    240      39.2440      0.00000
    241      39.3886      0.00000
    242      39.4534      0.00000
    243      39.5429      0.00000
    244      39.6548      0.00000
    245      39.7132      0.00000
    246      39.9089      0.00000
    247      40.2258      0.00000
    248      40.4394      0.00000
    249      40.5752      0.00000
    250      40.6255      0.00000
    251      40.8446      0.00000
    252      40.9203      0.00000
    253      41.1065      0.00000
    254      41.1727      0.00000
    255      41.2669      0.00000
    256      41.4714      0.00000
    257      41.5506      0.00000
    258      41.6044      0.00000
    259      41.6735      0.00000
    260      41.6994      0.00000
    261      41.7519      0.00000
    262      41.7781      0.00000
    263      41.7951      0.00000
    264      41.8089      0.00000
    265      41.8498      0.00000
    266      41.8783      0.00000
    267      41.8957      0.00000
    268      41.9282      0.00000
    269      41.9517      0.00000
    270      41.9882      0.00000
    271      42.0056      0.00000
    272      42.0212      0.00000
    273      42.0322      0.00000
    274      42.0361      0.00000
    275      42.0605      0.00000
    276      42.0887      0.00000
    277      42.1257      0.00000
    278      42.1551      0.00000
    279      42.2134      0.00000
    280      42.2226      0.00000
    281      42.2378      0.00000
    282      42.2597      0.00000
    283      42.3316      0.00000
    284      42.3705      0.00000
    285      42.4043      0.00000
    286      42.4394      0.00000
    287      42.4802      0.00000
    288      42.5359      0.00000
    289      42.6050      0.00000
    290      42.7207      0.00000
    291      42.7710      0.00000
    292      42.8749      0.00000
    293      42.9845      0.00000
    294      43.1811      0.00000
    295      43.3273      0.00000
    296      43.6361      0.00000
    297      43.7802      0.00000
    298      44.0508      0.00000
    299      44.0809      0.00000
    300      44.1833      0.00000
    301      44.4894      0.00000
    302      44.5982      0.00000
    303      44.7231      0.00000
    304      44.8848      0.00000
    305      45.2607      0.00000
    306      45.4530      0.00000
    307      45.5346      0.00000
    308      45.7512      0.00000
    309      45.8837      0.00000
    310      45.9441      0.00000
    311      46.0209      0.00000
    312      46.1283      0.00000
    313      46.2844      0.00000
    314      46.4253      0.00000
    315      46.5095      0.00000
    316      46.6627      0.00000
    317      46.7218      0.00000
    318      46.9102      0.00000
    319      47.0818      0.00000
    320      47.1771      0.00000
    321      47.2103      0.00000
    322      47.2849      0.00000
    323      47.3645      0.00000
    324      47.4066      0.00000
    325      47.4887      0.00000
    326      47.4970      0.00000
    327      47.6178      0.00000
    328      47.7022      0.00000
    329      47.7293      0.00000
    330      47.7505      0.00000
    331      47.8211      0.00000
    332      47.8825      0.00000
    333      47.9321      0.00000
    334      47.9875      0.00000
    335      48.1794      0.00000
    336      48.2212      0.00000
    337      48.2914      0.00000
    338      48.4201      0.00000
    339      48.6914      0.00000
    340      48.7685      0.00000
    341      48.9001      0.00000
    342      49.0193      0.00000
    343      49.1664      0.00000
    344      49.4952      0.00000
    345      49.5919      0.00000
    346      49.8402      0.00000
    347      49.9699      0.00000
    348      49.9782      0.00000
    349      50.0968      0.00000
    350      50.2088      0.00000
    351      50.3731      0.00000
    352      50.5637      0.00000
    353      50.7945      0.00000
    354      50.8816      0.00000
    355      51.1413      0.00000
    356      51.3445      0.00000
    357      51.4149      0.00000
    358      51.4575      0.00000
    359      51.7382      0.00000
    360      51.8615      0.00000
    361      51.9372      0.00000
    362      52.0090      0.00000
    363      52.3251      0.00000
    364      52.4873      0.00000
    365      52.5870      0.00000
    366      52.6919      0.00000
    367      52.8052      0.00000
    368      53.0179      0.00000
    369      53.1517      0.00000
    370      53.2334      0.00000
    371      53.3755      0.00000
    372      53.4812      0.00000
    373      53.5137      0.00000
    374      53.6775      0.00000
    375      53.9125      0.00000
    376      53.9395      0.00000
    377      54.1173      0.00000
    378      54.4317      0.00000
    379      54.5100      0.00000
    380      54.6790      0.00000
    381      54.8788      0.00000
    382      54.9591      0.00000
    383      55.0565      0.00000
    384      55.2298      0.00000
    385      55.2825      0.00000
    386      55.4147      0.00000
    387      55.6078      0.00000
    388      55.7371      0.00000
    389      55.8727      0.00000
    390      56.0311      0.00000
    391      56.1558      0.00000
    392      56.3589      0.00000
    393      56.5216      0.00000
    394      56.6137      0.00000
    395      56.7135      0.00000
    396      56.7613      0.00000
    397      56.7672      0.00000
    398      56.9250      0.00000
    399      57.1051      0.00000
    400      57.3412      0.00000
    401      57.4463      0.00000
    402      57.6962      0.00000
    403      57.7409      0.00000
    404      57.8623      0.00000
    405      57.9811      0.00000
    406      58.0248      0.00000
    407      58.2569      0.00000
    408      58.3430      0.00000
    409      58.4873      0.00000
    410      58.5128      0.00000
    411      58.7283      0.00000
    412      58.7843      0.00000
    413      58.9432      0.00000
    414      59.0680      0.00000
    415      59.2726      0.00000
    416      59.4830      0.00000
    417      59.6036      0.00000
    418      59.7589      0.00000
    419      59.9251      0.00000
    420      59.9597      0.00000
    421      60.0507      0.00000
    422      60.2747      0.00000
    423      60.4084      0.00000
    424      60.5252      0.00000
    425      60.5805      0.00000
    426      60.6814      0.00000
    427      60.8466      0.00000
    428      61.0003      0.00000
    429      61.1531      0.00000
    430      61.3467      0.00000
    431      61.4609      0.00000
    432      61.5944      0.00000
    433      61.7628      0.00000
    434      61.7868      0.00000
    435      61.9277      0.00000
    436      62.1101      0.00000
    437      62.2758      0.00000
    438      62.4205      0.00000
    439      62.5278      0.00000
    440      62.6801      0.00000
    441      62.8022      0.00000
    442      63.1296      0.00000
    443      63.1868      0.00000
    444      63.2838      0.00000
    445      63.4181      0.00000
    446      63.5232      0.00000
    447      63.7488      0.00000
    448      63.8611      0.00000
    449      63.9217      0.00000
    450      63.9537      0.00000
    451      64.1721      0.00000
    452      64.3002      0.00000
    453      64.3706      0.00000
    454      64.5039      0.00000
    455      64.6664      0.00000
    456      64.7142      0.00000
    457      64.8305      0.00000
    458      64.8602      0.00000
    459      64.9334      0.00000
    460      65.0296      0.00000
    461      65.1634      0.00000
    462      65.3304      0.00000
    463      65.4522      0.00000
    464      65.4964      0.00000
    465      65.7737      0.00000
    466      65.9951      0.00000
    467      66.0242      0.00000
    468      66.3283      0.00000
    469      66.3971      0.00000
    470      66.4785      0.00000
    471      66.7503      0.00000
    472      66.9351      0.00000
    473      67.1662      0.00000
    474      67.2188      0.00000
    475      67.3705      0.00000
    476      67.5002      0.00000
    477      67.7255      0.00000
    478      67.9353      0.00000
    479      68.3452      0.00000
    480      68.5431      0.00000
    481      68.6247      0.00000
    482      68.8053      0.00000
    483      68.8811      0.00000
    484      69.2781      0.00000
    485      69.3869      0.00000
    486      69.4409      0.00000
    487      69.6189      0.00000
    488      70.0535      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
 -7.289   0.034   0.017  -0.013   0.005  -7.513   0.034   0.016
  0.034  -7.278   0.002  -0.024   0.009   0.034  -7.502   0.002
  0.017   0.002  -7.274   0.012  -0.002   0.016   0.002  -7.498
 -0.013  -0.024   0.012  -7.266   0.023  -0.013  -0.023   0.012
  0.005   0.009  -0.002   0.023  -7.295   0.005   0.009  -0.001
 -7.513   0.034   0.016  -0.013   0.005  -7.727   0.034   0.016
  0.034  -7.502   0.002  -0.023   0.009   0.034  -7.717   0.002
  0.016   0.002  -7.498   0.012  -0.001   0.016   0.002  -7.713
 -0.013  -0.023   0.012  -7.490   0.022  -0.013  -0.023   0.012
  0.005   0.009  -0.001   0.022  -7.519   0.005   0.009  -0.001
  0.016   0.008  -0.007  -0.020  -0.006   0.016   0.008  -0.007
  0.032   0.014  -0.014  -0.040  -0.011   0.032   0.015  -0.015
 -0.011   0.017  -0.017   0.001  -0.038  -0.011   0.017  -0.018
  0.001   0.039   0.021  -0.017  -0.001   0.001   0.039   0.021
  0.031   0.001   0.004   0.014  -0.013   0.031   0.001   0.004
 -0.013   0.023  -0.023   0.002  -0.050  -0.013   0.024  -0.023
  0.002   0.051   0.028  -0.021  -0.001   0.002   0.051   0.029
  0.041   0.002   0.005   0.021  -0.016   0.042   0.002   0.005
 total augmentation occupancy for first ion, spin component:           1
  1.762  -0.226  -0.006   0.197   0.326  -2.788   0.298   0.060  -0.307  -0.385   0.006  -0.015   0.004  -0.023  -0.077   0.002
 -0.226   2.244   0.443   0.137  -0.098   0.308  -3.237  -0.477  -0.252   0.098  -0.109   0.001   0.005  -0.064  -0.011  -0.007
 -0.006   0.443   1.671   0.005   0.144   0.075  -0.482  -2.469  -0.058  -0.322  -0.035   0.019   0.001  -0.047  -0.004   0.007
  0.197   0.137   0.005   1.588   0.115  -0.302  -0.235  -0.058  -2.430  -0.121  -0.086   0.009  -0.054  -0.007   0.008   0.003
  0.326  -0.098   0.144   0.115   1.599  -0.400   0.096  -0.311  -0.111  -2.495   0.157   0.005   0.038   0.015  -0.060   0.009
 -2.788   0.308   0.075  -0.302  -0.400   4.718  -0.186  -0.205   0.360   0.424   0.020   0.038  -0.011   0.020   0.078  -0.001
  0.298  -3.237  -0.482  -0.235   0.096  -0.186   5.144   0.586   0.212  -0.155   0.217   0.017   0.015   0.068   0.030   0.011
  0.060  -0.477  -2.469  -0.058  -0.311  -0.205   0.586   4.185   0.041   0.598   0.035  -0.027   0.009   0.076  -0.007  -0.013
 -0.307  -0.252  -0.058  -2.430  -0.111   0.360   0.212   0.041   4.234   0.094   0.090  -0.034   0.050   0.019  -0.051  -0.003
 -0.385   0.098  -0.322  -0.121  -2.495   0.424  -0.155   0.598   0.094   4.279  -0.291  -0.015  -0.053  -0.037   0.077  -0.020
  0.006  -0.109  -0.035  -0.086   0.157   0.020   0.217   0.035   0.090  -0.291   1.926  -0.073   0.004   0.050   0.037   0.009
 -0.015   0.001   0.019   0.009   0.005   0.038   0.017  -0.027  -0.034  -0.015  -0.073   0.006  -0.000   0.001   0.001   0.000
  0.004   0.005   0.001  -0.054   0.038  -0.011   0.015   0.009   0.050  -0.053   0.004  -0.000   0.305  -0.002   0.011  -0.031
 -0.023  -0.064  -0.047  -0.007   0.015   0.020   0.068   0.076   0.019  -0.037   0.050   0.001  -0.002   0.289   0.016   0.002
 -0.077  -0.011  -0.004   0.008  -0.060   0.078   0.030  -0.007  -0.051   0.077   0.037   0.001   0.011   0.016   0.255  -0.000
  0.002  -0.007   0.007   0.003   0.009  -0.001   0.011  -0.013  -0.003  -0.020   0.009   0.000  -0.031   0.002  -0.000   0.003
  0.003  -0.001   0.004   0.001  -0.001   0.000   0.014   0.001  -0.011   0.002   0.001   0.000   0.002  -0.032  -0.001  -0.000
  0.001  -0.000  -0.001  -0.005   0.010   0.006  -0.000   0.001   0.013  -0.016  -0.005  -0.000  -0.000  -0.002  -0.030  -0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.115E+02 0.473E+02 0.798E+02   -.106E+02 -.494E+02 -.809E+02   -.880E+00 0.106E+01 -.502E+00   0.479E-03 -.292E-03 0.559E-03
   0.218E+02 -.479E+02 0.409E+02   -.212E+02 0.483E+02 -.422E+02   -.461E+00 -.104E+00 0.230E+01   -.237E-02 0.632E-03 0.115E-02
   -.477E+02 0.682E+01 -.669E+00   0.472E+02 -.716E+01 0.106E+01   0.142E+01 0.123E+01 -.198E+00   -.597E-03 0.207E-02 -.710E-04
   0.430E+02 0.255E+01 -.561E+02   -.401E+02 -.231E+00 0.561E+02   -.262E+01 -.153E+01 -.601E+00   -.181E-02 0.631E-03 -.139E-02
   0.444E+02 -.242E+02 0.842E+02   -.418E+02 0.204E+02 -.824E+02   -.107E+01 0.168E+01 -.921E-01   -.344E-02 0.226E-02 -.199E-03
   0.525E+02 0.488E+02 -.945E+02   -.545E+02 -.482E+02 0.939E+02   0.113E+01 -.310E+00 -.797E+00   -.494E-02 0.449E-03 0.472E-02
   -.577E+02 -.701E+02 0.274E+02   0.589E+02 0.718E+02 -.260E+02   -.747E+00 -.221E+01 -.114E+01   0.184E-02 -.912E-03 0.430E-02
   -.487E+02 0.393E+02 -.943E+02   0.474E+02 -.389E+02 0.965E+02   0.149E+00 0.771E+00 -.101E+01   0.721E-02 -.145E-04 -.120E-02
   -.313E+02 -.219E+02 0.399E+02   0.310E+02 0.230E+02 -.402E+02   0.710E+00 -.230E+00 -.921E+00   0.223E-02 -.156E-03 -.850E-03
   0.510E+02 0.460E+01 0.964E+00   -.510E+02 -.391E+01 -.174E+01   -.132E+01 0.820E+00 -.373E-01   -.123E-02 -.189E-03 -.469E-03
   0.270E+02 -.205E+02 -.120E+02   -.263E+02 0.208E+02 0.124E+02   -.984E+00 0.294E+00 0.207E+00   -.931E-03 0.390E-04 -.492E-03
   -.368E+02 0.974E+00 -.400E+02   0.364E+02 -.174E+01 0.415E+02   0.555E+00 -.811E+00 -.958E+00   0.220E-02 0.723E-04 0.103E-02
   -.189E+02 0.391E+02 -.302E+02   0.188E+02 -.395E+02 0.312E+02   0.887E+00 -.122E+01 -.356E+00   0.130E-02 -.151E-02 0.161E-03
   0.461E+01 -.250E+02 -.222E+02   -.574E+01 0.252E+02 0.231E+02   0.350E+00 0.138E+00 -.739E+00   -.165E-02 -.262E-03 0.754E-03
   0.338E+02 0.328E+02 0.585E+02   -.359E+02 -.326E+02 -.598E+02   -.192E+00 0.110E+00 0.788E+00   -.219E-02 0.204E-04 -.406E-03
   -.472E+02 -.124E+02 0.215E+02   0.474E+02 0.122E+02 -.225E+02   0.173E+01 0.149E+00 0.762E+00   0.437E-02 0.140E-02 0.108E-02
 -----------------------------------------------------------------------------------------------
   0.134E+01 0.152E+00 0.329E+01   0.355E-13 -.107E-13 0.320E-13   -.135E+01 -.163E+00 -.330E+01   0.470E-03 0.424E-02 0.867E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.13434      2.39105      0.96012         0.094078     -1.064240     -1.631549
      1.78241      4.57032      1.58277         0.048068      0.291753      0.982047
      4.96959      1.10833      2.23438         0.927151      0.891192      0.192798
      2.31777      0.25975      2.62466         0.332601      0.793434     -0.598481
      3.44804      0.23898      0.30750         1.528715     -2.195071      1.706868
      3.44025      2.98319      2.99329        -0.835803      0.356484     -1.393562
      5.05108      4.71584      1.85641         0.478089     -0.573154      0.295568
      0.31930      3.12519      3.30239        -1.133802      1.136832      1.193787
      0.20381      0.06122      0.42201         0.358647      0.928994     -1.149302
      2.46971      1.55305      5.01261        -1.315182      1.506593     -0.813683
      2.09947      4.74442      4.96443        -0.348088      0.594759      0.617927
      0.18151      0.04693      3.71184         0.176237     -1.576993      0.620281
      5.49281      1.85569      5.22632         0.847559     -1.665436      0.670234
      4.44694      5.59433      4.42358        -0.784944      0.337413      0.131578
      3.80635      3.43310      0.01323        -2.303791      0.295829     -0.535714
      6.15612      4.23556      5.86631         1.924167     -0.065482     -0.286358
 -----------------------------------------------------------------------------------
    total drift:                               -0.006297     -0.007091      0.002438


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.48559860 eV

  energy  without entropy=     -176.49056002  energy(sigma->0) =     -176.48725241
 
 d Force =-0.2219934E-01[-0.309E-01,-0.135E-01]  d Energy =-0.2210820E-01-0.911E-04
 d Force = 0.8471134E+00[ 0.712E+00, 0.982E+00]  d Ewald  = 0.8471490E+00-0.356E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.485599  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.740578 eV

  maximum distance moved by ions :      0.21E-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=-1.010
     LOOP+:  cpu time    3.38: real time    3.39


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.33: 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    1.38

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.2435337E-01  (-0.1297258E-03)
 number of electron     112.0000054 magnetization 
 augmentation part       25.2564419 magnetization 

 Broyden mixing:
  rms(total) = 0.22062E-02    rms(broyden)= 0.22013E-02
  rms(prec ) = 0.24073E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.61673605
  -Hartree energ DENC   =      -930.38810043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30198306
  PAW double counting   =     15297.35754321   -14444.56303528
  entropy T*S    EENTRO =         0.00449724
  eigenvalues    EBANDS =      -259.28457747
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.46126138 eV

  energy without entropy =     -176.46575861  energy(sigma->0) =     -176.46276045


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.39
    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) :-0.3578087E-03  (-0.4020508E-03)
 number of electron     112.0000054 magnetization 
 augmentation part       25.2563807 magnetization 

 Broyden mixing:
  rms(total) = 0.16104E-02    rms(broyden)= 0.16075E-02
  rms(prec ) = 0.19690E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9250
  0.9250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.61673605
  -Hartree energ DENC   =      -930.39144813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30176664
  PAW double counting   =     15297.50432104   -14444.70992318
  entropy T*S    EENTRO =         0.00449723
  eigenvalues    EBANDS =      -259.28169391
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.46161918 eV

  energy without entropy =     -176.46611642  energy(sigma->0) =     -176.46311826


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




----------------------------------------- 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    0.32: 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    0.63

 eigenvalue-minimisations  :   814
 total energy-change (2. order) : 0.5603911E-05  (-0.9103251E-05)
 number of electron     112.0000054 magnetization 
 augmentation part       25.2563807 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.61673605
  -Hartree energ DENC   =      -930.38885477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30189805
  PAW double counting   =     15297.53254667   -14444.73815440
  entropy T*S    EENTRO =         0.00449724
  eigenvalues    EBANDS =      -259.28414468
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.46161358 eV

  energy without entropy =     -176.46611082  energy(sigma->0) =     -176.46311266


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




 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 -36.7186       2 -36.6965       3 -36.4504       4 -36.2755       5 -34.0896
       6 -33.8820       7 -33.8425       8 -33.9008       9 -34.6655      10 -35.0663
      11 -34.7162      12 -34.4010      13 -38.6172      14 -38.7556      15 -38.7401
      16 -38.3906
 
 
 
 E-fermi :   6.5296     XC(G=0): -12.6503     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7407      2.00000
      2     -24.6292      2.00000
      3     -24.4862      2.00000
      4     -24.4620      2.00000
      5     -24.4076      2.00000
      6     -24.3596      2.00000
      7     -24.3193      2.00000
      8     -24.2227      2.00000
      9     -24.1911      2.00000
     10     -24.1151      2.00000
     11     -23.9116      2.00000
     12     -23.7448      2.00000
     13      -1.4301      2.00000
     14       1.2460      2.00000
     15       1.3598      2.00000
     16       1.5299      2.00000
     17       1.8346      2.00000
     18       1.8814      2.00000
     19       2.0069      2.00000
     20       2.0513      2.00000
     21       2.2434      2.00000
     22       2.3156      2.00000
     23       2.4997      2.00000
     24       2.5950      2.00000
     25       2.6588      2.00000
     26       2.9182      2.00000
     27       2.9553      2.00000
     28       3.1802      2.00000
     29       3.2716      2.00000
     30       3.3036      2.00000
     31       3.3342      2.00000
     32       3.5213      2.00000
     33       3.6114      2.00000
     34       3.6398      2.00000
     35       3.7667      2.00000
     36       3.8338      2.00000
     37       3.9583      2.00000
     38       4.0662      2.00000
     39       4.2312      2.00000
     40       4.4311      2.00000
     41       4.4852      2.00000
     42       4.6018      2.00000
     43       4.6357      2.00000
     44       4.7920      2.00000
     45       4.8726      2.00000
     46       4.9014      2.00000
     47       5.2053      2.00000
     48       5.2221      2.00000
     49       5.3925      2.00000
     50       5.5432      2.00000
     51       5.7007      2.00000
     52       5.7037      2.00000
     53       5.7486      2.00000
     54       5.9862      2.00000
     55       6.1062      2.00000
     56       6.2353      2.00000
     57       6.5949     -0.00000
     58       6.9268     -0.00000
     59       7.2070     -0.00000
     60       7.2754     -0.00000
     61       7.4392     -0.00000
     62       7.5254     -0.00000
     63       7.5659     -0.00000
     64       7.6378     -0.00000
     65       7.7738     -0.00000
     66       7.9060     -0.00000
     67       8.0623     -0.00000
     68       8.1494     -0.00000
     69       8.2823     -0.00000
     70       8.4006     -0.00000
     71       8.6443     -0.00000
     72       8.7359      0.00000
     73       8.9027      0.00000
     74       9.0342      0.00000
     75       9.2040      0.00000
     76       9.2616      0.00000
     77       9.3841      0.00000
     78       9.5113      0.00000
     79       9.6392      0.00000
     80       9.7441      0.00000
     81       9.8296      0.00000
     82       9.9747      0.00000
     83      10.1050      0.00000
     84      10.1887      0.00000
     85      10.2396      0.00000
     86      10.2978      0.00000
     87      10.4224      0.00000
     88      10.6162      0.00000
     89      10.6945      0.00000
     90      10.7369      0.00000
     91      10.8629      0.00000
     92      10.9771      0.00000
     93      11.0866      0.00000
     94      11.1310      0.00000
     95      11.3089      0.00000
     96      11.5185      0.00000
     97      11.5978      0.00000
     98      11.7834      0.00000
     99      11.9100      0.00000
    100      11.9492      0.00000
    101      12.1594      0.00000
    102      12.3210      0.00000
    103      12.5916      0.00000
    104      12.6691      0.00000
    105      13.2300      0.00000
    106      15.1203      0.00000
    107      15.1809      0.00000
    108      15.5907      0.00000
    109      16.1600      0.00000
    110      16.2198      0.00000
    111      16.5760      0.00000
    112      16.8087      0.00000
    113      17.0294      0.00000
    114      17.5243      0.00000
    115      17.8152      0.00000
    116      18.0605      0.00000
    117      18.1675      0.00000
    118      18.2686      0.00000
    119      18.9194      0.00000
    120      19.0807      0.00000
    121      19.2695      0.00000
    122      19.5634      0.00000
    123      19.6995      0.00000
    124      19.9127      0.00000
    125      19.9801      0.00000
    126      20.2693      0.00000
    127      20.3223      0.00000
    128      20.4001      0.00000
    129      20.4508      0.00000
    130      20.6293      0.00000
    131      20.7431      0.00000
    132      20.9975      0.00000
    133      21.0936      0.00000
    134      21.3599      0.00000
    135      21.8002      0.00000
    136      21.8845      0.00000
    137      22.0162      0.00000
    138      22.2198      0.00000
    139      22.4817      0.00000
    140      22.6433      0.00000
    141      22.7058      0.00000
    142      22.9261      0.00000
    143      22.9585      0.00000
    144      23.1718      0.00000
    145      23.3399      0.00000
    146      23.4425      0.00000
    147      23.7805      0.00000
    148      24.1809      0.00000
    149      24.2823      0.00000
    150      24.3351      0.00000
    151      24.5787      0.00000
    152      24.6701      0.00000
    153      24.8721      0.00000
    154      25.3624      0.00000
    155      25.4286      0.00000
    156      25.6395      0.00000
    157      25.7925      0.00000
    158      25.9056      0.00000
    159      26.0577      0.00000
    160      26.2929      0.00000
    161      26.4064      0.00000
    162      26.6755      0.00000
    163      26.9649      0.00000
    164      27.0921      0.00000
    165      27.2403      0.00000
    166      27.6535      0.00000
    167      27.8649      0.00000
    168      27.8832      0.00000
    169      27.9172      0.00000
    170      28.4146      0.00000
    171      28.5209      0.00000
    172      28.7799      0.00000
    173      28.9815      0.00000
    174      29.0710      0.00000
    175      29.3308      0.00000
    176      29.5744      0.00000
    177      29.8321      0.00000
    178      29.9326      0.00000
    179      29.9522      0.00000
    180      30.2804      0.00000
    181      30.4691      0.00000
    182      30.4993      0.00000
    183      30.9367      0.00000
    184      31.0635      0.00000
    185      31.2425      0.00000
    186      31.2974      0.00000
    187      31.5395      0.00000
    188      31.7069      0.00000
    189      31.9743      0.00000
    190      32.2823      0.00000
    191      32.4192      0.00000
    192      32.4998      0.00000
    193      32.7624      0.00000
    194      32.8760      0.00000
    195      33.0060      0.00000
    196      33.1484      0.00000
    197      33.2604      0.00000
    198      33.4037      0.00000
    199      33.4762      0.00000
    200      33.7621      0.00000
    201      33.8681      0.00000
    202      33.9313      0.00000
    203      34.1308      0.00000
    204      34.1762      0.00000
    205      34.3385      0.00000
    206      34.4647      0.00000
    207      34.5649      0.00000
    208      34.7135      0.00000
    209      34.8166      0.00000
    210      34.9848      0.00000
    211      35.0800      0.00000
    212      35.2063      0.00000
    213      35.3943      0.00000
    214      35.4849      0.00000
    215      35.6413      0.00000
    216      35.8579      0.00000
    217      35.9588      0.00000
    218      36.0036      0.00000
    219      36.3045      0.00000
    220      36.4870      0.00000
    221      36.6508      0.00000
    222      36.7366      0.00000
    223      36.9541      0.00000
    224      37.0029      0.00000
    225      37.0593      0.00000
    226      37.5163      0.00000
    227      37.5167      0.00000
    228      37.7513      0.00000
    229      37.8020      0.00000
    230      37.8589      0.00000
    231      38.1215      0.00000
    232      38.1645      0.00000
    233      38.2911      0.00000
    234      38.5613      0.00000
    235      38.6294      0.00000
    236      38.7985      0.00000
    237      38.9188      0.00000
    238      38.9543      0.00000
    239      39.1137      0.00000
    240      39.2448      0.00000
    241      39.3826      0.00000
    242      39.4638      0.00000
    243      39.5411      0.00000
    244      39.6759      0.00000
    245      39.7233      0.00000
    246      39.9057      0.00000
    247      40.2285      0.00000
    248      40.4440      0.00000
    249      40.5632      0.00000
    250      40.6363      0.00000
    251      40.8578      0.00000
    252      40.9334      0.00000
    253      41.0993      0.00000
    254      41.1707      0.00000
    255      41.2685      0.00000
    256      41.4687      0.00000
    257      41.5467      0.00000
    258      41.6117      0.00000
    259      41.6779      0.00000
    260      41.7010      0.00000
    261      41.7543      0.00000
    262      41.7748      0.00000
    263      41.7923      0.00000
    264      41.8113      0.00000
    265      41.8541      0.00000
    266      41.8766      0.00000
    267      41.8994      0.00000
    268      41.9306      0.00000
    269      41.9519      0.00000
    270      41.9906      0.00000
    271      42.0036      0.00000
    272      42.0205      0.00000
    273      42.0312      0.00000
    274      42.0399      0.00000
    275      42.0626      0.00000
    276      42.0894      0.00000
    277      42.1214      0.00000
    278      42.1578      0.00000
    279      42.2102      0.00000
    280      42.2242      0.00000
    281      42.2385      0.00000
    282      42.2666      0.00000
    283      42.3317      0.00000
    284      42.3716      0.00000
    285      42.4023      0.00000
    286      42.4476      0.00000
    287      42.4805      0.00000
    288      42.5439      0.00000
    289      42.5993      0.00000
    290      42.7191      0.00000
    291      42.7665      0.00000
    292      42.8707      0.00000
    293      42.9815      0.00000
    294      43.1746      0.00000
    295      43.3285      0.00000
    296      43.6496      0.00000
    297      43.7725      0.00000
    298      44.0569      0.00000
    299      44.1075      0.00000
    300      44.2035      0.00000
    301      44.4877      0.00000
    302      44.5901      0.00000
    303      44.7197      0.00000
    304      44.8850      0.00000
    305      45.2557      0.00000
    306      45.4307      0.00000
    307      45.5282      0.00000
    308      45.7453      0.00000
    309      45.8808      0.00000
    310      45.9334      0.00000
    311      46.0302      0.00000
    312      46.1318      0.00000
    313      46.2899      0.00000
    314      46.4298      0.00000
    315      46.5097      0.00000
    316      46.6562      0.00000
    317      46.6896      0.00000
    318      46.9106      0.00000
    319      47.0755      0.00000
    320      47.1749      0.00000
    321      47.2098      0.00000
    322      47.2741      0.00000
    323      47.3616      0.00000
    324      47.4018      0.00000
    325      47.4900      0.00000
    326      47.4981      0.00000
    327      47.6208      0.00000
    328      47.7007      0.00000
    329      47.7232      0.00000
    330      47.7477      0.00000
    331      47.8242      0.00000
    332      47.8851      0.00000
    333      47.9384      0.00000
    334      47.9911      0.00000
    335      48.1849      0.00000
    336      48.2198      0.00000
    337      48.2762      0.00000
    338      48.4327      0.00000
    339      48.6958      0.00000
    340      48.7549      0.00000
    341      48.9147      0.00000
    342      49.0392      0.00000
    343      49.1796      0.00000
    344      49.4801      0.00000
    345      49.5936      0.00000
    346      49.8562      0.00000
    347      49.9675      0.00000
    348      49.9847      0.00000
    349      50.1030      0.00000
    350      50.2020      0.00000
    351      50.3653      0.00000
    352      50.5516      0.00000
    353      50.8004      0.00000
    354      50.9056      0.00000
    355      51.1095      0.00000
    356      51.3107      0.00000
    357      51.4236      0.00000
    358      51.4647      0.00000
    359      51.7275      0.00000
    360      51.8554      0.00000
    361      51.9192      0.00000
    362      52.0036      0.00000
    363      52.3292      0.00000
    364      52.4959      0.00000
    365      52.5996      0.00000
    366      52.7128      0.00000
    367      52.8205      0.00000
    368      53.0146      0.00000
    369      53.1896      0.00000
    370      53.2136      0.00000
    371      53.3554      0.00000
    372      53.5021      0.00000
    373      53.5123      0.00000
    374      53.6863      0.00000
    375      53.9213      0.00000
    376      53.9675      0.00000
    377      54.1104      0.00000
    378      54.4287      0.00000
    379      54.5018      0.00000
    380      54.6717      0.00000
    381      54.8784      0.00000
    382      54.9673      0.00000
    383      55.0501      0.00000
    384      55.2292      0.00000
    385      55.2693      0.00000
    386      55.4147      0.00000
    387      55.6077      0.00000
    388      55.7111      0.00000
    389      55.8729      0.00000
    390      56.0501      0.00000
    391      56.1546      0.00000
    392      56.3562      0.00000
    393      56.5371      0.00000
    394      56.6047      0.00000
    395      56.7422      0.00000
    396      56.7545      0.00000
    397      56.7814      0.00000
    398      56.9213      0.00000
    399      57.1093      0.00000
    400      57.3470      0.00000
    401      57.4407      0.00000
    402      57.6945      0.00000
    403      57.7616      0.00000
    404      57.8495      0.00000
    405      57.9876      0.00000
    406      58.0464      0.00000
    407      58.2740      0.00000
    408      58.3457      0.00000
    409      58.4596      0.00000
    410      58.4927      0.00000
    411      58.7288      0.00000
    412      58.7744      0.00000
    413      58.9607      0.00000
    414      59.0792      0.00000
    415      59.2746      0.00000
    416      59.4881      0.00000
    417      59.6168      0.00000
    418      59.7751      0.00000
    419      59.9223      0.00000
    420      59.9649      0.00000
    421      60.0501      0.00000
    422      60.2891      0.00000
    423      60.3932      0.00000
    424      60.5050      0.00000
    425      60.5797      0.00000
    426      60.6848      0.00000
    427      60.8621      0.00000
    428      60.9982      0.00000
    429      61.1425      0.00000
    430      61.3505      0.00000
    431      61.4539      0.00000
    432      61.6152      0.00000
    433      61.7447      0.00000
    434      61.7862      0.00000
    435      61.9261      0.00000
    436      62.1048      0.00000
    437      62.2807      0.00000
    438      62.4131      0.00000
    439      62.5482      0.00000
    440      62.6670      0.00000
    441      62.7936      0.00000
    442      63.1172      0.00000
    443      63.1946      0.00000
    444      63.2845      0.00000
    445      63.4154      0.00000
    446      63.5251      0.00000
    447      63.7412      0.00000
    448      63.8683      0.00000
    449      63.9161      0.00000
    450      63.9476      0.00000
    451      64.1600      0.00000
    452      64.3017      0.00000
    453      64.3680      0.00000
    454      64.5135      0.00000
    455      64.6809      0.00000
    456      64.7005      0.00000
    457      64.8421      0.00000
    458      64.8706      0.00000
    459      64.9240      0.00000
    460      65.0081      0.00000
    461      65.1690      0.00000
    462      65.3297      0.00000
    463      65.4583      0.00000
    464      65.4973      0.00000
    465      65.7795      0.00000
    466      66.0044      0.00000
    467      66.0302      0.00000
    468      66.3343      0.00000
    469      66.4045      0.00000
    470      66.4842      0.00000
    471      66.7528      0.00000
    472      66.9187      0.00000
    473      67.1762      0.00000
    474      67.2073      0.00000
    475      67.3658      0.00000
    476      67.5133      0.00000
    477      67.7353      0.00000
    478      67.9537      0.00000
    479      68.3540      0.00000
    480      68.5637      0.00000
    481      68.6291      0.00000
    482      68.7899      0.00000
    483      68.8817      0.00000
    484      69.2761      0.00000
    485      69.4301      0.00000
    486      69.4967      0.00000
    487      69.6347      0.00000
    488      70.0800      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
 -7.290   0.034   0.017  -0.013   0.005  -7.514   0.034   0.017
  0.034  -7.279   0.002  -0.024   0.009   0.034  -7.503   0.002
  0.017   0.002  -7.275   0.012  -0.002   0.017   0.002  -7.499
 -0.013  -0.024   0.012  -7.266   0.023  -0.013  -0.024   0.012
  0.005   0.009  -0.002   0.023  -7.296   0.005   0.009  -0.002
 -7.514   0.034   0.017  -0.013   0.005  -7.728   0.034   0.017
  0.034  -7.503   0.002  -0.024   0.009   0.034  -7.718   0.002
  0.017   0.002  -7.499   0.012  -0.002   0.017   0.002  -7.714
 -0.013  -0.024   0.012  -7.490   0.022  -0.013  -0.024   0.012
  0.005   0.009  -0.002   0.022  -7.520   0.005   0.009  -0.002
  0.016   0.008  -0.007  -0.020  -0.006   0.016   0.008  -0.007
  0.033   0.015  -0.015  -0.040  -0.012   0.033   0.015  -0.015
 -0.008   0.018  -0.020   0.002  -0.041  -0.008   0.018  -0.020
  0.002   0.041   0.020  -0.014  -0.002   0.002   0.041   0.021
  0.033   0.002   0.003   0.015  -0.011   0.034   0.002   0.003
 -0.009   0.025  -0.026   0.002  -0.054  -0.009   0.025  -0.026
  0.002   0.054   0.028  -0.017  -0.002   0.002   0.054   0.028
  0.045   0.002   0.003   0.021  -0.013   0.045   0.002   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.789  -0.226  -0.014   0.201   0.337  -2.822   0.301   0.073  -0.313  -0.399   0.000  -0.016   0.005  -0.022  -0.081   0.001
 -0.226   2.258   0.448   0.145  -0.096   0.311  -3.256  -0.488  -0.264   0.096  -0.112   0.001   0.011  -0.068  -0.010  -0.008
 -0.014   0.448   1.677   0.014   0.137   0.088  -0.493  -2.479  -0.066  -0.314  -0.037   0.020  -0.003  -0.051  -0.002   0.008
  0.201   0.145   0.014   1.597   0.120  -0.309  -0.246  -0.065  -2.444  -0.127  -0.085   0.009  -0.054  -0.012   0.010   0.003
  0.337  -0.096   0.137   0.120   1.615  -0.414   0.095  -0.302  -0.117  -2.516   0.146   0.007   0.035   0.015  -0.067   0.011
 -2.822   0.311   0.088  -0.309  -0.414   4.760  -0.193  -0.222   0.371   0.441   0.027   0.039  -0.010   0.018   0.084   0.001
  0.301  -3.256  -0.493  -0.246   0.095  -0.193   5.165   0.601   0.227  -0.155   0.221   0.017   0.010   0.072   0.029   0.013
  0.073  -0.488  -2.479  -0.065  -0.302  -0.222   0.601   4.197   0.048   0.588   0.036  -0.028   0.010   0.080  -0.010  -0.015
 -0.313  -0.264  -0.066  -2.444  -0.117   0.371   0.227   0.048   4.255   0.101   0.089  -0.034   0.050   0.026  -0.054  -0.003
 -0.399   0.096  -0.314  -0.127  -2.516   0.441  -0.155   0.588   0.101   4.308  -0.277  -0.017  -0.050  -0.036   0.086  -0.023
  0.000  -0.112  -0.037  -0.085   0.146   0.027   0.221   0.036   0.089  -0.277   1.931  -0.073   0.006   0.049   0.039   0.009
 -0.016   0.001   0.020   0.009   0.007   0.039   0.017  -0.028  -0.034  -0.017  -0.073   0.006  -0.000   0.001   0.001   0.000
  0.005   0.011  -0.003  -0.054   0.035  -0.010   0.010   0.010   0.050  -0.050   0.006  -0.000   0.304  -0.001   0.012  -0.031
 -0.022  -0.068  -0.051  -0.012   0.015   0.018   0.072   0.080   0.026  -0.036   0.049   0.001  -0.001   0.289   0.017   0.002
 -0.081  -0.010  -0.002   0.010  -0.067   0.084   0.029  -0.010  -0.054   0.086   0.039   0.001   0.012   0.017   0.257  -0.000
  0.001  -0.008   0.008   0.003   0.011   0.001   0.013  -0.015  -0.003  -0.023   0.009   0.000  -0.031   0.002  -0.000   0.003
  0.003  -0.002   0.004   0.001  -0.001   0.001   0.014   0.000  -0.010   0.002   0.002   0.000   0.002  -0.032  -0.001  -0.000
  0.001  -0.000  -0.000  -0.005   0.011   0.007   0.000   0.000   0.014  -0.017  -0.005   0.000  -0.000  -0.002  -0.030  -0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.134E+02 0.482E+02 0.793E+02   -.125E+02 -.504E+02 -.804E+02   -.947E+00 0.108E+01 -.455E+00   0.290E-02 -.221E-02 -.169E-02
   0.224E+02 -.500E+02 0.410E+02   -.218E+02 0.506E+02 -.422E+02   -.545E+00 -.183E+00 0.232E+01   0.525E-02 0.780E-02 0.985E-03
   -.483E+02 0.383E+01 -.326E+01   0.478E+02 -.409E+01 0.372E+01   0.146E+01 0.127E+01 -.160E+00   -.480E-02 -.314E-02 0.741E-03
   0.426E+02 0.275E+01 -.558E+02   -.396E+02 -.492E+00 0.557E+02   -.266E+01 -.148E+01 -.569E+00   0.348E-02 -.152E-02 -.485E-03
   0.462E+02 -.235E+02 0.840E+02   -.437E+02 0.195E+02 -.820E+02   -.108E+01 0.170E+01 -.214E+00   0.285E-02 0.170E-03 0.273E-02
   0.487E+02 0.497E+02 -.976E+02   -.505E+02 -.492E+02 0.971E+02   0.111E+01 -.158E+00 -.779E+00   0.553E-02 -.128E-02 0.393E-02
   -.585E+02 -.673E+02 0.242E+02   0.596E+02 0.688E+02 -.226E+02   -.740E+00 -.215E+01 -.118E+01   -.571E-02 0.665E-02 -.179E-02
   -.451E+02 0.397E+02 -.943E+02   0.438E+02 -.394E+02 0.964E+02   0.194E+00 0.752E+00 -.100E+01   -.377E-02 0.128E-02 0.389E-02
   -.326E+02 -.225E+02 0.401E+02   0.323E+02 0.237E+02 -.403E+02   0.784E+00 -.189E+00 -.991E+00   -.192E-02 -.196E-02 0.161E-03
   0.506E+02 0.373E+01 0.273E+01   -.507E+02 -.299E+01 -.361E+01   -.129E+01 0.877E+00 -.418E-01   0.399E-02 -.272E-02 -.764E-03
   0.261E+02 -.201E+02 -.114E+02   -.254E+02 0.204E+02 0.118E+02   -.945E+00 0.226E+00 0.199E+00   0.316E-02 0.269E-02 0.195E-03
   -.363E+02 0.224E+00 -.396E+02   0.359E+02 -.948E+00 0.412E+02   0.575E+00 -.776E+00 -.962E+00   -.104E-02 -.148E-03 -.485E-03
   -.186E+02 0.379E+02 -.281E+02   0.186E+02 -.384E+02 0.291E+02   0.851E+00 -.117E+01 -.471E+00   -.565E-02 -.420E-02 -.283E-03
   0.496E+01 -.237E+02 -.209E+02   -.621E+01 0.240E+02 0.217E+02   0.316E+00 0.331E-01 -.752E+00   -.216E-02 0.224E-02 -.502E-03
   0.326E+02 0.324E+02 0.609E+02   -.346E+02 -.322E+02 -.622E+02   -.124E+00 0.186E+00 0.649E+00   0.103E-02 0.514E-03 -.550E-03
   -.469E+02 -.115E+02 0.222E+02   0.471E+02 0.112E+02 -.233E+02   0.179E+01 0.866E-01 0.818E+00   -.291E-02 0.373E-02 0.603E-03
 -----------------------------------------------------------------------------------------------
   0.124E+01 -.123E+00 0.359E+01   0.000E+00 -.711E-14 0.142E-13   -.125E+01 0.109E+00 -.360E+01   0.234E-03 0.789E-02 0.668E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.13929      2.39278      0.95721        -0.083152     -1.199537     -1.607112
      1.78329      4.56069      1.57709         0.002246      0.481411      1.074409
      4.97038      1.10190      2.22228         0.926725      1.011848      0.304954
      2.31790      0.25685      2.63046         0.355217      0.775980     -0.676751
      3.44892      0.24146      0.30288         1.485263     -2.266354      1.799207
      3.43602      2.98533      2.98194        -0.722349      0.301694     -1.240992
      5.04990      4.72328      1.84896         0.419365     -0.657612      0.424480
      0.32195      3.12781      3.30358        -1.168648      1.082623      1.150759
      0.20335      0.05734      0.42681         0.478034      1.002741     -1.247536
      2.46901      1.55396      5.01564        -1.316593      1.620421     -0.925358
      2.09780      4.74663      4.96551        -0.280072      0.524710      0.597021
      0.18454      0.04545      3.71277         0.174954     -1.500411      0.598251
      5.49765      1.85501      5.23119         0.824900     -1.618914      0.547590
      4.45281      5.60092      4.42466        -0.936567      0.264157      0.086409
      3.79985      3.42764      0.01917        -2.200218      0.341731     -0.645577
      6.14914      4.23897      5.86363         2.032983     -0.171049     -0.238089
 -----------------------------------------------------------------------------------
    total drift:                               -0.007910     -0.006560      0.001667


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.46161358 eV

  energy  without entropy=     -176.46611082  energy(sigma->0) =     -176.46311266
 
 d Force =-0.2412143E-01[-0.328E-01,-0.155E-01]  d Energy =-0.2398502E-01-0.136E-03
 d Force = 0.6017216E+00[ 0.466E+00, 0.738E+00]  d Ewald  = 0.6017694E+00-0.478E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.461614  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.716593 eV

  maximum distance moved by ions :      0.21E-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=-1.011
     LOOP+:  cpu time    3.44: real time    3.45


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: 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    1.39

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.2576750E-01  (-0.9851810E-04)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2578464 magnetization 

 Broyden mixing:
  rms(total) = 0.31406E-02    rms(broyden)= 0.31349E-02
  rms(prec ) = 0.37056E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.96945432
  -Hartree energ DENC   =      -929.99250543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30194605
  PAW double counting   =     15302.37508332   -14449.57732898
  entropy T*S    EENTRO =         0.00449706
  eigenvalues    EBANDS =      -259.30532775
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.43585169 eV

  energy without entropy =     -176.44034875  energy(sigma->0) =     -176.43735071


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




----------------------------------------- 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    0.39: 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    0.71: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2909057E-03  (-0.3569403E-03)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2577249 magnetization 

 Broyden mixing:
  rms(total) = 0.21167E-02    rms(broyden)= 0.21136E-02
  rms(prec ) = 0.29664E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0022
  1.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.96945432
  -Hartree energ DENC   =      -930.00512563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30144939
  PAW double counting   =     15302.24936095   -14449.45129202
  entropy T*S    EENTRO =         0.00471708
  eigenvalues    EBANDS =      -259.29402972
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.43614259 eV

  energy without entropy =     -176.44085967  energy(sigma->0) =     -176.43771495


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




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


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

 eigenvalue-minimisations  :   819
 total energy-change (2. order) : 0.5570528E-05  (-0.8360987E-05)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2577249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.96945432
  -Hartree energ DENC   =      -929.99514294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30198235
  PAW double counting   =     15302.21944866   -14449.42167419
  entropy T*S    EENTRO =         0.00471196
  eigenvalues    EBANDS =      -259.30317430
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.43613702 eV

  energy without entropy =     -176.44084899  energy(sigma->0) =     -176.43770768


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




 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 -36.7214       2 -36.6909       3 -36.4576       4 -36.2752       5 -34.0809
       6 -33.8836       7 -33.8371       8 -33.9052       9 -34.6586      10 -35.0646
      11 -34.7223      12 -34.3981      13 -38.6204      14 -38.7531      15 -38.7394
      16 -38.3857
 
 
 
 E-fermi :   6.3057     XC(G=0): -12.6498     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7326      2.00000
      2     -24.6258      2.00000
      3     -24.4791      2.00000
      4     -24.4573      2.00000
      5     -24.4001      2.00000
      6     -24.3572      2.00000
      7     -24.3183      2.00000
      8     -24.2243      2.00000
      9     -24.1919      2.00000
     10     -24.1151      2.00000
     11     -23.9159      2.00000
     12     -23.7454      2.00000
     13      -1.4305      2.00000
     14       1.2423      2.00000
     15       1.3559      2.00000
     16       1.5257      2.00000
     17       1.8313      2.00000
     18       1.8791      2.00000
     19       2.0074      2.00000
     20       2.0518      2.00000
     21       2.2406      2.00000
     22       2.3175      2.00000
     23       2.4971      2.00000
     24       2.5952      2.00000
     25       2.6581      2.00000
     26       2.9220      2.00000
     27       2.9534      2.00000
     28       3.1792      2.00000
     29       3.2636      2.00000
     30       3.2967      2.00000
     31       3.3320      2.00000
     32       3.5214      2.00000
     33       3.6011      2.00000
     34       3.6415      2.00000
     35       3.7636      2.00000
     36       3.8384      2.00000
     37       3.9671      2.00000
     38       4.0639      2.00000
     39       4.2322      2.00000
     40       4.4327      2.00000
     41       4.4858      2.00000
     42       4.5947      2.00000
     43       4.6411      2.00000
     44       4.7923      2.00000
     45       4.8729      2.00000
     46       4.8982      2.00000
     47       5.2026      2.00000
     48       5.2213      2.00000
     49       5.3977      2.00000
     50       5.5313      2.00000
     51       5.6910      2.00000
     52       5.7140      2.00000
     53       5.7523      2.00000
     54       5.9918      2.00000
     55       6.1034      2.00141
     56       6.2406      1.99859
     57       6.6067     -0.00000
     58       6.9298     -0.00000
     59       7.1960     -0.00000
     60       7.2787     -0.00000
     61       7.4645     -0.00000
     62       7.5208     -0.00000
     63       7.5689     -0.00000
     64       7.6301     -0.00000
     65       7.7649     -0.00000
     66       7.9156     -0.00000
     67       8.0644     -0.00000
     68       8.1472     -0.00000
     69       8.2772     -0.00000
     70       8.4047     -0.00000
     71       8.6430      0.00000
     72       8.7236      0.00000
     73       8.8989      0.00000
     74       9.0343      0.00000
     75       9.2113      0.00000
     76       9.2678      0.00000
     77       9.3851      0.00000
     78       9.5066      0.00000
     79       9.6357      0.00000
     80       9.7420      0.00000
     81       9.8328      0.00000
     82       9.9730      0.00000
     83      10.1075      0.00000
     84      10.1904      0.00000
     85      10.2344      0.00000
     86      10.2998      0.00000
     87      10.4146      0.00000
     88      10.6263      0.00000
     89      10.6970      0.00000
     90      10.7362      0.00000
     91      10.8689      0.00000
     92      10.9770      0.00000
     93      11.0915      0.00000
     94      11.1335      0.00000
     95      11.2968      0.00000
     96      11.5157      0.00000
     97      11.5932      0.00000
     98      11.7900      0.00000
     99      11.9146      0.00000
    100      11.9545      0.00000
    101      12.1563      0.00000
    102      12.3245      0.00000
    103      12.5927      0.00000
    104      12.6662      0.00000
    105      13.2328      0.00000
    106      15.1059      0.00000
    107      15.1809      0.00000
    108      15.5892      0.00000
    109      16.1676      0.00000
    110      16.2230      0.00000
    111      16.5846      0.00000
    112      16.8224      0.00000
    113      17.0102      0.00000
    114      17.5338      0.00000
    115      17.8194      0.00000
    116      18.0593      0.00000
    117      18.1716      0.00000
    118      18.2740      0.00000
    119      18.9277      0.00000
    120      19.0697      0.00000
    121      19.2664      0.00000
    122      19.5639      0.00000
    123      19.7005      0.00000
    124      19.9189      0.00000
    125      19.9832      0.00000
    126      20.2628      0.00000
    127      20.3256      0.00000
    128      20.4043      0.00000
    129      20.4564      0.00000
    130      20.6367      0.00000
    131      20.7472      0.00000
    132      20.9918      0.00000
    133      21.0705      0.00000
    134      21.3603      0.00000
    135      21.8123      0.00000
    136      21.8778      0.00000
    137      22.0414      0.00000
    138      22.2295      0.00000
    139      22.4803      0.00000
    140      22.6467      0.00000
    141      22.7168      0.00000
    142      22.9257      0.00000
    143      22.9644      0.00000
    144      23.1785      0.00000
    145      23.3472      0.00000
    146      23.4428      0.00000
    147      23.7750      0.00000
    148      24.1712      0.00000
    149      24.2738      0.00000
    150      24.3326      0.00000
    151      24.5862      0.00000
    152      24.6876      0.00000
    153      24.8578      0.00000
    154      25.3773      0.00000
    155      25.4386      0.00000
    156      25.6408      0.00000
    157      25.7803      0.00000
    158      25.9049      0.00000
    159      26.0691      0.00000
    160      26.3033      0.00000
    161      26.4112      0.00000
    162      26.6804      0.00000
    163      26.9546      0.00000
    164      27.0986      0.00000
    165      27.2408      0.00000
    166      27.6538      0.00000
    167      27.8230      0.00000
    168      27.8886      0.00000
    169      27.9052      0.00000
    170      28.4260      0.00000
    171      28.5207      0.00000
    172      28.7739      0.00000
    173      28.9637      0.00000
    174      29.0797      0.00000
    175      29.3472      0.00000
    176      29.5592      0.00000
    177      29.8385      0.00000
    178      29.9348      0.00000
    179      29.9493      0.00000
    180      30.2966      0.00000
    181      30.4735      0.00000
    182      30.5079      0.00000
    183      30.9395      0.00000
    184      31.0462      0.00000
    185      31.2444      0.00000
    186      31.2766      0.00000
    187      31.5196      0.00000
    188      31.7097      0.00000
    189      31.9792      0.00000
    190      32.2795      0.00000
    191      32.4007      0.00000
    192      32.5071      0.00000
    193      32.7726      0.00000
    194      32.8821      0.00000
    195      32.9804      0.00000
    196      33.1480      0.00000
    197      33.2788      0.00000
    198      33.3979      0.00000
    199      33.4840      0.00000
    200      33.7533      0.00000
    201      33.8663      0.00000
    202      33.9414      0.00000
    203      34.1332      0.00000
    204      34.1792      0.00000
    205      34.3391      0.00000
    206      34.4495      0.00000
    207      34.5572      0.00000
    208      34.7019      0.00000
    209      34.8134      0.00000
    210      34.9836      0.00000
    211      35.0865      0.00000
    212      35.1903      0.00000
    213      35.4021      0.00000
    214      35.4916      0.00000
    215      35.6416      0.00000
    216      35.8496      0.00000
    217      35.9584      0.00000
    218      35.9894      0.00000
    219      36.2870      0.00000
    220      36.5070      0.00000
    221      36.6428      0.00000
    222      36.7394      0.00000
    223      36.9640      0.00000
    224      37.0124      0.00000
    225      37.0620      0.00000
    226      37.5013      0.00000
    227      37.5215      0.00000
    228      37.7567      0.00000
    229      37.8146      0.00000
    230      37.8764      0.00000
    231      38.1117      0.00000
    232      38.1603      0.00000
    233      38.2805      0.00000
    234      38.5628      0.00000
    235      38.6315      0.00000
    236      38.8103      0.00000
    237      38.9189      0.00000
    238      38.9752      0.00000
    239      39.1132      0.00000
    240      39.2474      0.00000
    241      39.3753      0.00000
    242      39.4741      0.00000
    243      39.5411      0.00000
    244      39.6968      0.00000
    245      39.7318      0.00000
    246      39.9016      0.00000
    247      40.2298      0.00000
    248      40.4469      0.00000
    249      40.5560      0.00000
    250      40.6456      0.00000
    251      40.8686      0.00000
    252      40.9501      0.00000
    253      41.0894      0.00000
    254      41.1689      0.00000
    255      41.2674      0.00000
    256      41.4679      0.00000
    257      41.5437      0.00000
    258      41.6194      0.00000
    259      41.6814      0.00000
    260      41.7035      0.00000
    261      41.7565      0.00000
    262      41.7705      0.00000
    263      41.7888      0.00000
    264      41.8136      0.00000
    265      41.8590      0.00000
    266      41.8747      0.00000
    267      41.9031      0.00000
    268      41.9321      0.00000
    269      41.9518      0.00000
    270      41.9926      0.00000
    271      42.0022      0.00000
    272      42.0192      0.00000
    273      42.0289      0.00000
    274      42.0455      0.00000
    275      42.0647      0.00000
    276      42.0914      0.00000
    277      42.1171      0.00000
    278      42.1612      0.00000
    279      42.2082      0.00000
    280      42.2260      0.00000
    281      42.2404      0.00000
    282      42.2753      0.00000
    283      42.3315      0.00000
    284      42.3731      0.00000
    285      42.4012      0.00000
    286      42.4553      0.00000
    287      42.4826      0.00000
    288      42.5514      0.00000
    289      42.5923      0.00000
    290      42.7130      0.00000
    291      42.7632      0.00000
    292      42.8728      0.00000
    293      42.9812      0.00000
    294      43.1693      0.00000
    295      43.3286      0.00000
    296      43.6615      0.00000
    297      43.7639      0.00000
    298      44.0624      0.00000
    299      44.1332      0.00000
    300      44.2238      0.00000
    301      44.4794      0.00000
    302      44.5903      0.00000
    303      44.7165      0.00000
    304      44.8862      0.00000
    305      45.2483      0.00000
    306      45.4057      0.00000
    307      45.5200      0.00000
    308      45.7335      0.00000
    309      45.8750      0.00000
    310      45.9244      0.00000
    311      46.0369      0.00000
    312      46.1389      0.00000
    313      46.2953      0.00000
    314      46.4359      0.00000
    315      46.5048      0.00000
    316      46.6453      0.00000
    317      46.6636      0.00000
    318      46.9079      0.00000
    319      47.0669      0.00000
    320      47.1728      0.00000
    321      47.2122      0.00000
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    323      47.3590      0.00000
    324      47.3954      0.00000
    325      47.4896      0.00000
    326      47.5016      0.00000
    327      47.6219      0.00000
    328      47.6966      0.00000
    329      47.7169      0.00000
    330      47.7446      0.00000
    331      47.8289      0.00000
    332      47.8899      0.00000
    333      47.9440      0.00000
    334      47.9945      0.00000
    335      48.1780      0.00000
    336      48.2324      0.00000
    337      48.2622      0.00000
    338      48.4430      0.00000
    339      48.6924      0.00000
    340      48.7463      0.00000
    341      48.9249      0.00000
    342      49.0639      0.00000
    343      49.1940      0.00000
    344      49.4609      0.00000
    345      49.5922      0.00000
    346      49.8691      0.00000
    347      49.9649      0.00000
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    349      50.1075      0.00000
    350      50.2025      0.00000
    351      50.3601      0.00000
    352      50.5395      0.00000
    353      50.8055      0.00000
    354      50.9373      0.00000
    355      51.0777      0.00000
    356      51.2771      0.00000
    357      51.4320      0.00000
    358      51.4703      0.00000
    359      51.7217      0.00000
    360      51.8450      0.00000
    361      51.9043      0.00000
    362      52.0002      0.00000
    363      52.3324      0.00000
    364      52.5006      0.00000
    365      52.6183      0.00000
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    367      52.8372      0.00000
    368      53.0048      0.00000
    369      53.1798      0.00000
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    381      54.8772      0.00000
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    383      55.0409      0.00000
    384      55.2246      0.00000
    385      55.2611      0.00000
    386      55.4178      0.00000
    387      55.6062      0.00000
    388      55.6874      0.00000
    389      55.8731      0.00000
    390      56.0673      0.00000
    391      56.1513      0.00000
    392      56.3541      0.00000
    393      56.5486      0.00000
    394      56.6036      0.00000
    395      56.7392      0.00000
    396      56.7687      0.00000
    397      56.8021      0.00000
    398      56.9245      0.00000
    399      57.1141      0.00000
    400      57.3508      0.00000
    401      57.4358      0.00000
    402      57.6859      0.00000
    403      57.7816      0.00000
    404      57.8394      0.00000
    405      57.9947      0.00000
    406      58.0683      0.00000
    407      58.2891      0.00000
    408      58.3429      0.00000
    409      58.4248      0.00000
    410      58.4877      0.00000
    411      58.7133      0.00000
    412      58.7829      0.00000
    413      58.9758      0.00000
    414      59.0892      0.00000
    415      59.2790      0.00000
    416      59.4934      0.00000
    417      59.6313      0.00000
    418      59.7914      0.00000
    419      59.9069      0.00000
    420      59.9717      0.00000
    421      60.0553      0.00000
    422      60.3040      0.00000
    423      60.3810      0.00000
    424      60.4838      0.00000
    425      60.5813      0.00000
    426      60.6885      0.00000
    427      60.8812      0.00000
    428      60.9965      0.00000
    429      61.1315      0.00000
    430      61.3560      0.00000
    431      61.4459      0.00000
    432      61.6321      0.00000
    433      61.7278      0.00000
    434      61.7849      0.00000
    435      61.9204      0.00000
    436      62.1020      0.00000
    437      62.2871      0.00000
    438      62.4049      0.00000
    439      62.5685      0.00000
    440      62.6562      0.00000
    441      62.7867      0.00000
    442      63.0993      0.00000
    443      63.2070      0.00000
    444      63.2780      0.00000
    445      63.4159      0.00000
    446      63.5240      0.00000
    447      63.7348      0.00000
    448      63.8744      0.00000
    449      63.9064      0.00000
    450      63.9424      0.00000
    451      64.1489      0.00000
    452      64.3028      0.00000
    453      64.3676      0.00000
    454      64.5219      0.00000
    455      64.6804      0.00000
    456      64.6992      0.00000
    457      64.8517      0.00000
    458      64.8813      0.00000
    459      64.9156      0.00000
    460      64.9884      0.00000
    461      65.1773      0.00000
    462      65.3303      0.00000
    463      65.4642      0.00000
    464      65.4998      0.00000
    465      65.7868      0.00000
    466      66.0089      0.00000
    467      66.0368      0.00000
    468      66.3389      0.00000
    469      66.4154      0.00000
    470      66.4920      0.00000
    471      66.7534      0.00000
    472      66.9020      0.00000
    473      67.1850      0.00000
    474      67.1980      0.00000
    475      67.3611      0.00000
    476      67.5234      0.00000
    477      67.7470      0.00000
    478      67.9760      0.00000
    479      68.3640      0.00000
    480      68.5789      0.00000
    481      68.6295      0.00000
    482      68.7575      0.00000
    483      68.8733      0.00000
    484      69.2310      0.00000
    485      69.4021      0.00000
    486      69.4684      0.00000
    487      69.6699      0.00000
    488      70.0096      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
 -7.290   0.034   0.018  -0.013   0.005  -7.515   0.034   0.018
  0.034  -7.280   0.002  -0.025   0.009   0.034  -7.504   0.002
  0.018   0.002  -7.275   0.012  -0.003   0.018   0.002  -7.500
 -0.013  -0.025   0.012  -7.265   0.023  -0.013  -0.024   0.012
  0.005   0.009  -0.003   0.023  -7.297   0.005   0.009  -0.002
 -7.515   0.034   0.018  -0.013   0.005  -7.729   0.033   0.017
  0.034  -7.504   0.002  -0.024   0.009   0.033  -7.718   0.002
  0.018   0.002  -7.500   0.012  -0.002   0.017   0.002  -7.714
 -0.013  -0.024   0.012  -7.490   0.022  -0.013  -0.024   0.012
  0.005   0.009  -0.002   0.022  -7.521   0.005   0.009  -0.002
  0.017   0.008  -0.008  -0.020  -0.007   0.017   0.008  -0.008
  0.034   0.015  -0.015  -0.039  -0.013   0.034   0.015  -0.015
 -0.005   0.019  -0.022   0.002  -0.045  -0.005   0.019  -0.022
  0.002   0.043   0.020  -0.012  -0.002   0.002   0.043   0.020
  0.036   0.002   0.002   0.015  -0.009   0.036   0.002   0.001
 -0.005   0.026  -0.029   0.002  -0.059  -0.005   0.026  -0.029
  0.002   0.057   0.027  -0.013  -0.002   0.003   0.057   0.028
  0.048   0.002   0.002   0.021  -0.011   0.048   0.003   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.815  -0.225  -0.023   0.204   0.348  -2.857   0.303   0.086  -0.319  -0.414  -0.006  -0.016   0.006  -0.022  -0.085  -0.000
 -0.225   2.270   0.453   0.153  -0.094   0.314  -3.271  -0.498  -0.276   0.094  -0.115   0.001   0.017  -0.072  -0.009  -0.009
 -0.023   0.453   1.682   0.024   0.130   0.101  -0.504  -2.487  -0.074  -0.303  -0.039   0.020  -0.006  -0.054  -0.000   0.009
  0.204   0.153   0.024   1.605   0.125  -0.315  -0.258  -0.073  -2.457  -0.134  -0.085   0.009  -0.053  -0.017   0.012   0.003
  0.348  -0.094   0.130   0.125   1.630  -0.428   0.093  -0.292  -0.124  -2.537   0.135   0.008   0.032   0.013  -0.074   0.013
 -2.857   0.314   0.101  -0.315  -0.428   4.801  -0.199  -0.238   0.380   0.459   0.035   0.039  -0.009   0.016   0.089   0.002
  0.303  -3.271  -0.504  -0.258   0.093  -0.199   5.184   0.616   0.242  -0.154   0.224   0.018   0.004   0.076   0.028   0.014
  0.086  -0.498  -2.487  -0.073  -0.292  -0.238   0.616   4.207   0.055   0.576   0.037  -0.028   0.012   0.082  -0.013  -0.016
 -0.319  -0.276  -0.074  -2.457  -0.124   0.380   0.242   0.055   4.275   0.110   0.089  -0.034   0.049   0.032  -0.058  -0.002
 -0.414   0.094  -0.303  -0.134  -2.537   0.459  -0.154   0.576   0.110   4.336  -0.263  -0.019  -0.047  -0.035   0.096  -0.025
 -0.006  -0.115  -0.039  -0.085   0.135   0.035   0.224   0.037   0.089  -0.263   1.937  -0.073   0.007   0.047   0.040   0.010
 -0.016   0.001   0.020   0.009   0.008   0.039   0.018  -0.028  -0.034  -0.019  -0.073   0.006   0.000   0.001   0.001   0.000
  0.006   0.017  -0.006  -0.053   0.032  -0.009   0.004   0.012   0.049  -0.047   0.007   0.000   0.304  -0.001   0.013  -0.030
 -0.022  -0.072  -0.054  -0.017   0.013   0.016   0.076   0.082   0.032  -0.035   0.047   0.001  -0.001   0.290   0.017   0.002
 -0.085  -0.009  -0.000   0.012  -0.074   0.089   0.028  -0.013  -0.058   0.096   0.040   0.001   0.013   0.017   0.258  -0.000
 -0.000  -0.009   0.009   0.003   0.013   0.002   0.014  -0.016  -0.002  -0.025   0.010   0.000  -0.030   0.002  -0.000   0.003
  0.003  -0.002   0.004   0.001  -0.000   0.001   0.015  -0.000  -0.010   0.001   0.002   0.000   0.002  -0.032  -0.001  -0.000
  0.000  -0.000  -0.000  -0.006   0.011   0.007   0.001   0.000   0.014  -0.017  -0.005   0.000  -0.000  -0.002  -0.030  -0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E+02 0.489E+02 0.787E+02   -.145E+02 -.514E+02 -.798E+02   -.101E+01 0.111E+01 -.402E+00   0.293E-03 -.299E-02 -.377E-02
   0.231E+02 -.520E+02 0.410E+02   -.226E+02 0.529E+02 -.422E+02   -.627E+00 -.257E+00 0.233E+01   0.572E-02 0.317E-02 -.360E-02
   -.490E+02 0.852E+00 -.588E+01   0.484E+02 -.103E+01 0.642E+01   0.150E+01 0.130E+01 -.125E+00   -.469E-02 -.122E-02 -.437E-03
   0.422E+02 0.287E+01 -.556E+02   -.391E+02 -.675E+00 0.554E+02   -.270E+01 -.144E+01 -.536E+00   0.661E-02 0.250E-02 -.998E-03
   0.481E+02 -.230E+02 0.841E+02   -.456E+02 0.189E+02 -.819E+02   -.108E+01 0.172E+01 -.301E+00   0.146E-01 0.517E-02 0.566E-03
   0.450E+02 0.507E+02 -.101E+03   -.467E+02 -.504E+02 0.100E+03   0.109E+01 -.159E-02 -.762E+00   0.137E-01 -.114E-01 0.129E-02
   -.593E+02 -.645E+02 0.211E+02   0.604E+02 0.659E+02 -.193E+02   -.733E+00 -.210E+01 -.123E+01   -.928E-02 0.106E-01 -.788E-02
   -.417E+02 0.403E+02 -.941E+02   0.403E+02 -.400E+02 0.962E+02   0.232E+00 0.724E+00 -.990E+00   -.114E-01 -.892E-02 0.728E-02
   -.339E+02 -.231E+02 0.401E+02   0.336E+02 0.243E+02 -.404E+02   0.860E+00 -.151E+00 -.106E+01   -.593E-02 0.182E-02 -.104E-02
   0.501E+02 0.297E+01 0.440E+01   -.501E+02 -.218E+01 -.538E+01   -.126E+01 0.937E+00 -.536E-01   0.596E-02 -.109E-02 0.125E-02
   0.252E+02 -.197E+02 -.107E+02   -.245E+02 0.200E+02 0.111E+02   -.901E+00 0.158E+00 0.189E+00   0.430E-02 0.117E-02 0.274E-02
   -.358E+02 -.597E+00 -.392E+02   0.354E+02 -.912E-01 0.407E+02   0.594E+00 -.735E+00 -.966E+00   -.653E-02 0.313E-02 0.541E-03
   -.183E+02 0.368E+02 -.260E+02   0.183E+02 -.372E+02 0.270E+02   0.809E+00 -.110E+01 -.585E+00   -.753E-02 -.343E-02 0.176E-02
   0.536E+01 -.225E+02 -.196E+02   -.673E+01 0.228E+02 0.204E+02   0.279E+00 -.698E-01 -.764E+00   0.866E-03 0.426E-02 0.179E-02
   0.313E+02 0.321E+02 0.634E+02   -.333E+02 -.319E+02 -.646E+02   -.536E-01 0.247E+00 0.501E+00   0.508E-02 -.287E-02 -.195E-02
   -.465E+02 -.105E+02 0.229E+02   0.468E+02 0.102E+02 -.240E+02   0.185E+01 0.254E-01 0.879E+00   -.777E-02 -.543E-04 0.561E-03
 -----------------------------------------------------------------------------------------------
   0.114E+01 -.375E+00 0.386E+01   -.284E-13 -.355E-13 0.284E-13   -.115E+01 0.368E+00 -.386E+01   0.400E-02 -.131E-03 -.189E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.14423      2.39404      0.95363        -0.260599     -1.325713     -1.567462
      1.78417      4.55119      1.57181        -0.049539      0.672123      1.160874
      4.97155      1.09583      2.21023         0.923366      1.128758      0.416801
      2.31818      0.25425      2.63604         0.382242      0.757077     -0.747005
      3.45042      0.24302      0.29897         1.429031     -2.321807      1.868687
      3.43147      2.98762      2.96999        -0.604978      0.252356     -1.074408
      5.04888      4.73049      1.84163         0.362329     -0.743832      0.552144
      0.32412      3.13091      3.30526        -1.199995      1.015948      1.093472
      0.20298      0.05364      0.43138         0.600548      1.065406     -1.341434
      2.46803      1.55521      5.01849        -1.312117      1.724374     -1.026105
      2.09606      4.74896      4.96673        -0.213688      0.455258      0.573006
      0.18763      0.04363      3.71383         0.174655     -1.420041      0.572269
      5.50270      1.85399      5.23621         0.796567     -1.556649      0.426913
      4.45851      5.60762      4.42576        -1.088124      0.189617      0.038743
      3.79284      3.42222      0.02501        -2.079190      0.376212     -0.764475
      6.14254      4.24236      5.86088         2.130940     -0.276407     -0.181885
 -----------------------------------------------------------------------------------
    total drift:                               -0.008552     -0.007321      0.000135


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.43613702 eV

  energy  without entropy=     -176.44084899  energy(sigma->0) =     -176.43770768
 
 d Force =-0.2553912E-01[-0.342E-01,-0.169E-01]  d Energy =-0.2547656E-01-0.626E-04
 d Force = 0.3526559E+00[ 0.216E+00, 0.489E+00]  d Ewald  = 0.3527183E+00-0.623E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.436137  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.691116 eV

  maximum distance moved by ions :      0.21E-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=-1.012
     LOOP+:  cpu time    3.48: real time    3.49


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.35: 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  :  1640
 total energy-change (2. order) : 0.2690114E-01  (-0.1983369E-03)
 number of electron     112.0000021 magnetization 
 augmentation part       25.2591171 magnetization 

 Broyden mixing:
  rms(total) = 0.29181E-02    rms(broyden)= 0.29108E-02
  rms(prec ) = 0.34520E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6549.07317287
  -Hartree energ DENC   =      -929.84991795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30033178
  PAW double counting   =     15308.25375620   -14455.45618256
  entropy T*S    EENTRO =         0.00462452
  eigenvalues    EBANDS =      -259.31914747
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.40924145 eV

  energy without entropy =     -176.41386598  energy(sigma->0) =     -176.41078296


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: 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) :-0.4707738E-03  (-0.5140829E-03)
 number of electron     112.0000021 magnetization 
 augmentation part       25.2592095 magnetization 

 Broyden mixing:
  rms(total) = 0.20670E-02    rms(broyden)= 0.20639E-02
  rms(prec ) = 0.30760E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9206
  0.9206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6549.07317287
  -Hartree energ DENC   =      -929.83979867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30069518
  PAW double counting   =     15307.92201641   -14455.12501291
  entropy T*S    EENTRO =         0.00461977
  eigenvalues    EBANDS =      -259.32879924
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.40971223 eV

  energy without entropy =     -176.41433200  energy(sigma->0) =     -176.41125215


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




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


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

 eigenvalue-minimisations  :   827
 total energy-change (2. order) : 0.1035209E-04  (-0.1150832E-04)
 number of electron     112.0000021 magnetization 
 augmentation part       25.2592095 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6549.07317287
  -Hartree energ DENC   =      -929.84726374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.30028435
  PAW double counting   =     15307.88062474   -14455.08351822
  entropy T*S    EENTRO =         0.00462245
  eigenvalues    EBANDS =      -259.32184034
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.40970188 eV

  energy without entropy =     -176.41432432  energy(sigma->0) =     -176.41124269


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




 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 -36.7227       2 -36.6850       3 -36.4662       4 -36.2751       5 -34.0728
       6 -33.8847       7 -33.8314       8 -33.9079       9 -34.6510      10 -35.0636
      11 -34.7274      12 -34.3952      13 -38.6241      14 -38.7502      15 -38.7397
      16 -38.3807
 
 
 
 E-fermi :   6.3119     XC(G=0): -12.6491     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7251      2.00000
      2     -24.6226      2.00000
      3     -24.4720      2.00000
      4     -24.4528      2.00000
      5     -24.3930      2.00000
      6     -24.3543      2.00000
      7     -24.3164      2.00000
      8     -24.2252      2.00000
      9     -24.1922      2.00000
     10     -24.1148      2.00000
     11     -23.9183      2.00000
     12     -23.7457      2.00000
     13      -1.4309      2.00000
     14       1.2383      2.00000
     15       1.3519      2.00000
     16       1.5212      2.00000
     17       1.8274      2.00000
     18       1.8764      2.00000
     19       2.0078      2.00000
     20       2.0524      2.00000
     21       2.2372      2.00000
     22       2.3202      2.00000
     23       2.4937      2.00000
     24       2.5954      2.00000
     25       2.6576      2.00000
     26       2.9244      2.00000
     27       2.9522      2.00000
     28       3.1768      2.00000
     29       3.2559      2.00000
     30       3.2901      2.00000
     31       3.3293      2.00000
     32       3.5210      2.00000
     33       3.5900      2.00000
     34       3.6429      2.00000
     35       3.7618      2.00000
     36       3.8443      2.00000
     37       3.9751      2.00000
     38       4.0636      2.00000
     39       4.2337      2.00000
     40       4.4336      2.00000
     41       4.4856      2.00000
     42       4.5872      2.00000
     43       4.6481      2.00000
     44       4.7912      2.00000
     45       4.8729      2.00000
     46       4.8981      2.00000
     47       5.1962      2.00000
     48       5.2245      2.00000
     49       5.4025      2.00000
     50       5.5189      2.00000
     51       5.6796      2.00000
     52       5.7242      2.00000
     53       5.7554      2.00000
     54       5.9968      2.00000
     55       6.1002      2.00078
     56       6.2467      1.99922
     57       6.6193     -0.00000
     58       6.9329     -0.00000
     59       7.1862     -0.00000
     60       7.2821     -0.00000
     61       7.4856     -0.00000
     62       7.5148     -0.00000
     63       7.5746     -0.00000
     64       7.6264     -0.00000
     65       7.7559     -0.00000
     66       7.9255     -0.00000
     67       8.0670     -0.00000
     68       8.1461     -0.00000
     69       8.2709     -0.00000
     70       8.4101     -0.00000
     71       8.6417      0.00000
     72       8.7129      0.00000
     73       8.8938      0.00000
     74       9.0355      0.00000
     75       9.2144      0.00000
     76       9.2757      0.00000
     77       9.3867      0.00000
     78       9.5024      0.00000
     79       9.6320      0.00000
     80       9.7412      0.00000
     81       9.8356      0.00000
     82       9.9695      0.00000
     83      10.1099      0.00000
     84      10.1905      0.00000
     85      10.2295      0.00000
     86      10.3035      0.00000
     87      10.4072      0.00000
     88      10.6325      0.00000
     89      10.6991      0.00000
     90      10.7385      0.00000
     91      10.8744      0.00000
     92      10.9771      0.00000
     93      11.0977      0.00000
     94      11.1383      0.00000
     95      11.2863      0.00000
     96      11.5118      0.00000
     97      11.5892      0.00000
     98      11.7953      0.00000
     99      11.9197      0.00000
    100      11.9591      0.00000
    101      12.1538      0.00000
    102      12.3280      0.00000
    103      12.5942      0.00000
    104      12.6624      0.00000
    105      13.2355      0.00000
    106      15.0893      0.00000
    107      15.1826      0.00000
    108      15.5879      0.00000
    109      16.1750      0.00000
    110      16.2253      0.00000
    111      16.5946      0.00000
    112      16.8360      0.00000
    113      16.9900      0.00000
    114      17.5438      0.00000
    115      17.8239      0.00000
    116      18.0561      0.00000
    117      18.1723      0.00000
    118      18.2830      0.00000
    119      18.9362      0.00000
    120      19.0579      0.00000
    121      19.2632      0.00000
    122      19.5660      0.00000
    123      19.7020      0.00000
    124      19.9265      0.00000
    125      19.9857      0.00000
    126      20.2572      0.00000
    127      20.3284      0.00000
    128      20.4067      0.00000
    129      20.4631      0.00000
    130      20.6466      0.00000
    131      20.7512      0.00000
    132      20.9816      0.00000
    133      21.0528      0.00000
    134      21.3623      0.00000
    135      21.8243      0.00000
    136      21.8715      0.00000
    137      22.0661      0.00000
    138      22.2397      0.00000
    139      22.4778      0.00000
    140      22.6477      0.00000
    141      22.7296      0.00000
    142      22.9230      0.00000
    143      22.9719      0.00000
    144      23.1841      0.00000
    145      23.3536      0.00000
    146      23.4461      0.00000
    147      23.7701      0.00000
    148      24.1607      0.00000
    149      24.2668      0.00000
    150      24.3338      0.00000
    151      24.5944      0.00000
    152      24.7058      0.00000
    153      24.8443      0.00000
    154      25.3857      0.00000
    155      25.4554      0.00000
    156      25.6424      0.00000
    157      25.7666      0.00000
    158      25.9060      0.00000
    159      26.0794      0.00000
    160      26.3115      0.00000
    161      26.4181      0.00000
    162      26.6844      0.00000
    163      26.9427      0.00000
    164      27.1009      0.00000
    165      27.2502      0.00000
    166      27.6521      0.00000
    167      27.7827      0.00000
    168      27.8878      0.00000
    169      27.9016      0.00000
    170      28.4321      0.00000
    171      28.5245      0.00000
    172      28.7681      0.00000
    173      28.9463      0.00000
    174      29.0898      0.00000
    175      29.3626      0.00000
    176      29.5438      0.00000
    177      29.8381      0.00000
    178      29.9355      0.00000
    179      29.9501      0.00000
    180      30.3095      0.00000
    181      30.4811      0.00000
    182      30.5181      0.00000
    183      30.9389      0.00000
    184      31.0314      0.00000
    185      31.2439      0.00000
    186      31.2600      0.00000
    187      31.5006      0.00000
    188      31.7121      0.00000
    189      31.9850      0.00000
    190      32.2722      0.00000
    191      32.3832      0.00000
    192      32.5148      0.00000
    193      32.7817      0.00000
    194      32.8902      0.00000
    195      32.9530      0.00000
    196      33.1489      0.00000
    197      33.2972      0.00000
    198      33.3933      0.00000
    199      33.4957      0.00000
    200      33.7440      0.00000
    201      33.8648      0.00000
    202      33.9534      0.00000
    203      34.1351      0.00000
    204      34.1840      0.00000
    205      34.3409      0.00000
    206      34.4314      0.00000
    207      34.5478      0.00000
    208      34.6889      0.00000
    209      34.8109      0.00000
    210      34.9828      0.00000
    211      35.0923      0.00000
    212      35.1757      0.00000
    213      35.4094      0.00000
    214      35.4990      0.00000
    215      35.6438      0.00000
    216      35.8327      0.00000
    217      35.9588      0.00000
    218      35.9780      0.00000
    219      36.2691      0.00000
    220      36.5254      0.00000
    221      36.6314      0.00000
    222      36.7413      0.00000
    223      36.9762      0.00000
    224      37.0229      0.00000
    225      37.0670      0.00000
    226      37.4851      0.00000
    227      37.5239      0.00000
    228      37.7639      0.00000
    229      37.8268      0.00000
    230      37.8947      0.00000
    231      38.0998      0.00000
    232      38.1576      0.00000
    233      38.2752      0.00000
    234      38.5608      0.00000
    235      38.6357      0.00000
    236      38.8205      0.00000
    237      38.9206      0.00000
    238      38.9963      0.00000
    239      39.1123      0.00000
    240      39.2519      0.00000
    241      39.3671      0.00000
    242      39.4828      0.00000
    243      39.5429      0.00000
    244      39.7169      0.00000
    245      39.7397      0.00000
    246      39.8968      0.00000
    247      40.2299      0.00000
    248      40.4467      0.00000
    249      40.5554      0.00000
    250      40.6541      0.00000
    251      40.8771      0.00000
    252      40.9688      0.00000
    253      41.0772      0.00000
    254      41.1681      0.00000
    255      41.2630      0.00000
    256      41.4688      0.00000
    257      41.5412      0.00000
    258      41.6274      0.00000
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    260      41.7067      0.00000
    261      41.7581      0.00000
    262      41.7663      0.00000
    263      41.7847      0.00000
    264      41.8159      0.00000
    265      41.8637      0.00000
    266      41.8723      0.00000
    267      41.9070      0.00000
    268      41.9326      0.00000
    269      41.9516      0.00000
    270      41.9935      0.00000
    271      42.0018      0.00000
    272      42.0173      0.00000
    273      42.0267      0.00000
    274      42.0516      0.00000
    275      42.0668      0.00000
    276      42.0945      0.00000
    277      42.1133      0.00000
    278      42.1650      0.00000
    279      42.2080      0.00000
    280      42.2280      0.00000
    281      42.2434      0.00000
    282      42.2857      0.00000
    283      42.3314      0.00000
    284      42.3756      0.00000
    285      42.4007      0.00000
    286      42.4613      0.00000
    287      42.4872      0.00000
    288      42.5561      0.00000
    289      42.5873      0.00000
    290      42.7000      0.00000
    291      42.7646      0.00000
    292      42.8804      0.00000
    293      42.9833      0.00000
    294      43.1652      0.00000
    295      43.3281      0.00000
    296      43.6713      0.00000
    297      43.7549      0.00000
    298      44.0680      0.00000
    299      44.1566      0.00000
    300      44.2430      0.00000
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    302      44.5971      0.00000
    303      44.7141      0.00000
    304      44.8880      0.00000
    305      45.2385      0.00000
    306      45.3782      0.00000
    307      45.5100      0.00000
    308      45.7171      0.00000
    309      45.8659      0.00000
    310      45.9175      0.00000
    311      46.0427      0.00000
    312      46.1466      0.00000
    313      46.3001      0.00000
    314      46.4435      0.00000
    315      46.4950      0.00000
    316      46.6174      0.00000
    317      46.6571      0.00000
    318      46.9029      0.00000
    319      47.0577      0.00000
    320      47.1680      0.00000
    321      47.2186      0.00000
    322      47.2671      0.00000
    323      47.3573      0.00000
    324      47.3890      0.00000
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    327      47.6211      0.00000
    328      47.6916      0.00000
    329      47.7113      0.00000
    330      47.7420      0.00000
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    333      47.9490      0.00000
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    336      48.2398      0.00000
    337      48.2569      0.00000
    338      48.4499      0.00000
    339      48.6795      0.00000
    340      48.7456      0.00000
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    343      49.2094      0.00000
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    473      67.1837      0.00000
    474      67.1998      0.00000
    475      67.3565      0.00000
    476      67.5306      0.00000
    477      67.7584      0.00000
    478      68.0003      0.00000
    479      68.3721      0.00000
    480      68.5716      0.00000
    481      68.6334      0.00000
    482      68.7644      0.00000
    483      68.8889      0.00000
    484      69.2651      0.00000
    485      69.3829      0.00000
    486      69.4411      0.00000
    487      69.7151      0.00000
    488      70.0422      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
 -7.291   0.034   0.019  -0.013   0.005  -7.515   0.034   0.018
  0.034  -7.280   0.002  -0.025   0.009   0.034  -7.504   0.002
  0.019   0.002  -7.275   0.012  -0.003   0.018   0.002  -7.500
 -0.013  -0.025   0.012  -7.265   0.023  -0.013  -0.025   0.012
  0.005   0.009  -0.003   0.023  -7.297   0.005   0.009  -0.003
 -7.515   0.034   0.018  -0.013   0.005  -7.729   0.033   0.018
  0.034  -7.504   0.002  -0.025   0.009   0.033  -7.719   0.002
  0.018   0.002  -7.500   0.012  -0.003   0.018   0.002  -7.714
 -0.013  -0.025   0.012  -7.489   0.022  -0.013  -0.025   0.012
  0.005   0.009  -0.003   0.022  -7.521   0.005   0.009  -0.003
  0.017   0.008  -0.008  -0.019  -0.007   0.018   0.008  -0.008
  0.035   0.015  -0.016  -0.039  -0.014   0.035   0.016  -0.016
 -0.002   0.020  -0.023   0.002  -0.048  -0.002   0.020  -0.024
  0.002   0.045   0.019  -0.009  -0.003   0.002   0.045   0.019
  0.038   0.002   0.000   0.015  -0.007   0.038   0.002   0.000
 -0.001   0.027  -0.031   0.003  -0.062  -0.001   0.027  -0.031
  0.003   0.059   0.026  -0.010  -0.003   0.003   0.060   0.027
  0.051   0.003  -0.000   0.021  -0.008   0.051   0.003  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.842  -0.225  -0.031   0.207   0.359  -2.890   0.306   0.099  -0.325  -0.429  -0.013  -0.016   0.006  -0.021  -0.089  -0.001
 -0.225   2.281   0.458   0.163  -0.092   0.316  -3.284  -0.508  -0.289   0.090  -0.117   0.000   0.024  -0.075  -0.008  -0.010
 -0.031   0.458   1.686   0.034   0.121   0.114  -0.514  -2.495  -0.083  -0.292  -0.041   0.020  -0.009  -0.056   0.002   0.010
  0.207   0.163   0.034   1.613   0.129  -0.321  -0.271  -0.082  -2.469  -0.142  -0.085   0.008  -0.052  -0.021   0.015   0.002
  0.359  -0.092   0.121   0.129   1.644  -0.443   0.089  -0.281  -0.131  -2.556   0.123   0.009   0.028   0.012  -0.081   0.014
 -2.890   0.316   0.114  -0.321  -0.443   4.842  -0.205  -0.255   0.390   0.477   0.043   0.040  -0.008   0.013   0.094   0.004
  0.306  -3.284  -0.514  -0.271   0.089  -0.205   5.200   0.631   0.259  -0.152   0.227   0.018  -0.002   0.079   0.027   0.016
  0.099  -0.508  -2.495  -0.082  -0.281  -0.255   0.631   4.216   0.063   0.563   0.037  -0.029   0.013   0.085  -0.016  -0.018
 -0.325  -0.289  -0.083  -2.469  -0.131   0.390   0.259   0.063   4.294   0.119   0.088  -0.034   0.048   0.038  -0.061  -0.002
 -0.429   0.090  -0.292  -0.142  -2.556   0.477  -0.152   0.563   0.119   4.363  -0.247  -0.021  -0.044  -0.035   0.105  -0.028
 -0.013  -0.117  -0.041  -0.085   0.123   0.043   0.227   0.037   0.088  -0.247   1.943  -0.073   0.008   0.045   0.042   0.010
 -0.016   0.000   0.020   0.008   0.009   0.040   0.018  -0.029  -0.034  -0.021  -0.073   0.006   0.000   0.001   0.001   0.000
  0.006   0.024  -0.009  -0.052   0.028  -0.008  -0.002   0.013   0.048  -0.044   0.008   0.000   0.303  -0.001   0.015  -0.030
 -0.021  -0.075  -0.056  -0.021   0.012   0.013   0.079   0.085   0.038  -0.035   0.045   0.001  -0.001   0.290   0.017   0.002
 -0.089  -0.008   0.002   0.015  -0.081   0.094   0.027  -0.016  -0.061   0.105   0.042   0.001   0.015   0.017   0.260  -0.001
 -0.001  -0.010   0.010   0.002   0.014   0.004   0.016  -0.018  -0.002  -0.028   0.010   0.000  -0.030   0.002  -0.001   0.004
  0.002  -0.002   0.005   0.001  -0.000   0.002   0.015  -0.001  -0.009   0.001   0.002   0.000   0.002  -0.032  -0.001  -0.000
  0.000  -0.001  -0.000  -0.006   0.012   0.008   0.001  -0.000   0.015  -0.018  -0.005   0.000  -0.000  -0.002  -0.030   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.171E+02 0.497E+02 0.779E+02   -.165E+02 -.522E+02 -.791E+02   -.107E+01 0.112E+01 -.348E+00   -.175E-02 0.329E-02 0.294E-02
   0.240E+02 -.539E+02 0.411E+02   -.234E+02 0.551E+02 -.422E+02   -.704E+00 -.323E+00 0.234E+01   -.598E-02 -.650E-02 0.235E-02
   -.497E+02 -.211E+01 -.853E+01   0.491E+02 0.202E+01 0.915E+01   0.153E+01 0.133E+01 -.873E-01   0.443E-02 0.396E-02 0.156E-02
   0.418E+02 0.291E+01 -.554E+02   -.387E+02 -.777E+00 0.551E+02   -.273E+01 -.140E+01 -.504E+00   -.656E-02 0.103E-02 -.781E-03
   0.500E+02 -.227E+02 0.844E+02   -.476E+02 0.186E+02 -.821E+02   -.107E+01 0.172E+01 -.357E+00   -.938E-02 -.697E-03 0.856E-03
   0.414E+02 0.517E+02 -.104E+03   -.429E+02 -.517E+02 0.104E+03   0.108E+01 0.162E+00 -.747E+00   -.115E-01 0.646E-02 0.309E-02
   -.602E+02 -.616E+02 0.180E+02   0.612E+02 0.629E+02 -.160E+02   -.726E+00 -.203E+01 -.126E+01   0.113E-01 -.958E-02 0.446E-02
   -.385E+02 0.410E+02 -.939E+02   0.370E+02 -.407E+02 0.959E+02   0.262E+00 0.692E+00 -.968E+00   0.888E-02 0.586E-02 -.796E-02
   -.352E+02 -.236E+02 0.402E+02   0.350E+02 0.248E+02 -.405E+02   0.939E+00 -.115E+00 -.111E+01   0.441E-02 -.914E-03 0.418E-03
   0.494E+02 0.231E+01 0.599E+01   -.495E+02 -.149E+01 -.703E+01   -.123E+01 0.994E+00 -.689E-01   -.526E-02 0.352E-02 -.102E-02
   0.242E+02 -.193E+02 -.100E+02   -.235E+02 0.196E+02 0.104E+02   -.854E+00 0.884E-01 0.177E+00   -.444E-02 -.340E-02 -.176E-02
   -.353E+02 -.147E+01 -.388E+02   0.349E+02 0.823E+00 0.403E+02   0.614E+00 -.689E+00 -.973E+00   0.367E-02 -.192E-02 -.471E-04
   -.179E+02 0.356E+02 -.239E+02   0.178E+02 -.361E+02 0.249E+02   0.760E+00 -.103E+01 -.692E+00   0.634E-02 0.396E-02 -.100E-02
   0.582E+01 -.214E+02 -.182E+02   -.729E+01 0.217E+02 0.190E+02   0.240E+00 -.170E+00 -.780E+00   0.142E-02 -.501E-02 -.850E-03
   0.299E+02 0.318E+02 0.659E+02   -.319E+02 -.317E+02 -.671E+02   0.210E-01 0.300E+00 0.345E+00   -.293E-02 0.132E-02 0.439E-03
   -.460E+02 -.954E+01 0.236E+02   0.463E+02 0.919E+01 -.246E+02   0.191E+01 -.334E-01 0.945E+00   0.636E-02 -.117E-02 0.108E-02
 -----------------------------------------------------------------------------------------------
   0.103E+01 -.622E+00 0.409E+01   -.213E-13 -.142E-13 -.817E-13   -.103E+01 0.613E+00 -.409E+01   -.990E-03 0.197E-03 0.376E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.14911      2.39478      0.94940        -0.435724     -1.442291     -1.511493
      1.78504      4.54189      1.56695        -0.108579      0.861645      1.236865
      4.97311      1.09018      2.19826         0.917900      1.243393      0.533774
      2.31862      0.25194      2.64135         0.413207      0.736129     -0.810475
      3.45254      0.24361      0.29582         1.359860     -2.359794      1.910376
      3.42663      2.99003      2.95750        -0.482171      0.204280     -0.897078
      5.04801      4.73745      1.83448         0.303628     -0.829145      0.678019
      0.32581      3.13445      3.30742        -1.227189      0.936160      1.026322
      0.20274      0.05015      0.43569         0.725252      1.120995     -1.433311
      2.46675      1.55685      5.02114        -1.300485      1.812972     -1.110492
      2.09427      4.75140      4.96808        -0.147846      0.386172      0.548110
      0.19078      0.04149      3.71501         0.172471     -1.333749      0.541254
      5.50796      1.85264      5.24136         0.760722     -1.484375      0.314231
      4.46404      5.61441      4.42688        -1.236879      0.116400     -0.013351
      3.78534      3.41683      0.03074        -1.936766      0.405223     -0.892648
      6.13634      4.24572      5.85807         2.216610     -0.382796     -0.116430
 -----------------------------------------------------------------------------------
    total drift:                               -0.005989     -0.008780      0.003673


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.40970188 eV

  energy  without entropy=     -176.41432432  energy(sigma->0) =     -176.41124269
 
 d Force =-0.2650957E-01[-0.352E-01,-0.178E-01]  d Energy =-0.2643515E-01-0.744E-04
 d Force = 0.1036453E+00[-0.331E-01, 0.240E+00]  d Ewald  = 0.1037186E+00-0.732E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.409702  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.664681 eV

  maximum distance moved by ions :      0.22E-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=-1.012
     LOOP+:  cpu time    3.46: real time    3.48


----------------------------------------- Iteration   32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.28: 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  :  1640
 total energy-change (2. order) : 0.2724421E-01  (-0.9008364E-04)
 number of electron     111.9999990 magnetization 
 augmentation part       25.2605063 magnetization 

 Broyden mixing:
  rms(total) = 0.23672E-02    rms(broyden)= 0.23630E-02
  rms(prec ) = 0.27229E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.93212102
  -Hartree energ DENC   =      -929.94470186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.29658984
  PAW double counting   =     15314.11873691   -14461.32595480
  entropy T*S    EENTRO =         0.00449689
  eigenvalues    EBANDS =      -259.33746477
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.38246802 eV

  energy without entropy =     -176.38696491  energy(sigma->0) =     -176.38396698


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




----------------------------------------- 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    0.38: 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) :-0.3060774E-03  (-0.3501980E-03)
 number of electron     111.9999990 magnetization 
 augmentation part       25.2607551 magnetization 

 Broyden mixing:
  rms(total) = 0.18205E-02    rms(broyden)= 0.18183E-02
  rms(prec ) = 0.24076E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9511
  0.9511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.93212102
  -Hartree energ DENC   =      -929.92870720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.29712051
  PAW double counting   =     15313.68897464   -14460.89698405
  entropy T*S    EENTRO =         0.00449689
  eigenvalues    EBANDS =      -259.35244331
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.38277409 eV

  energy without entropy =     -176.38727099  energy(sigma->0) =     -176.38427306


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




----------------------------------------- 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    0.34: 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  :   832
 total energy-change (2. order) : 0.6293166E-05  (-0.8253959E-05)
 number of electron     111.9999990 magnetization 
 augmentation part       25.2607551 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.93212102
  -Hartree energ DENC   =      -929.93993678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.29667372
  PAW double counting   =     15313.55696951   -14460.76459140
  entropy T*S    EENTRO =         0.00449689
  eigenvalues    EBANDS =      -259.34204174
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.38276780 eV

  energy without entropy =     -176.38726469  energy(sigma->0) =     -176.38426677


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




 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 -36.7249       2 -36.6799       3 -36.4730       4 -36.2751       5 -34.0640
       6 -33.8861       7 -33.8249       8 -33.9113       9 -34.6428      10 -35.0634
      11 -34.7318      12 -34.3920      13 -38.6269      14 -38.7462      15 -38.7396
      16 -38.3759
 
 
 
 E-fermi :   6.5675     XC(G=0): -12.6484     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7185      2.00000
      2     -24.6193      2.00000
      3     -24.4649      2.00000
      4     -24.4480      2.00000
      5     -24.3852      2.00000
      6     -24.3514      2.00000
      7     -24.3141      2.00000
      8     -24.2265      2.00000
      9     -24.1930      2.00000
     10     -24.1153      2.00000
     11     -23.9196      2.00000
     12     -23.7455      2.00000
     13      -1.4312      2.00000
     14       1.2342      2.00000
     15       1.3479      2.00000
     16       1.5165      2.00000
     17       1.8233      2.00000
     18       1.8732      2.00000
     19       2.0084      2.00000
     20       2.0529      2.00000
     21       2.2336      2.00000
     22       2.3235      2.00000
     23       2.4895      2.00000
     24       2.5956      2.00000
     25       2.6573      2.00000
     26       2.9245      2.00000
     27       2.9522      2.00000
     28       3.1730      2.00000
     29       3.2492      2.00000
     30       3.2840      2.00000
     31       3.3263      2.00000
     32       3.5198      2.00000
     33       3.5788      2.00000
     34       3.6436      2.00000
     35       3.7607      2.00000
     36       3.8511      2.00000
     37       3.9817      2.00000
     38       4.0662      2.00000
     39       4.2358      2.00000
     40       4.4341      2.00000
     41       4.4850      2.00000
     42       4.5798      2.00000
     43       4.6556      2.00000
     44       4.7890      2.00000
     45       4.8724      2.00000
     46       4.9014      2.00000
     47       5.1885      2.00000
     48       5.2291      2.00000
     49       5.4066      2.00000
     50       5.5064      2.00000
     51       5.6688      2.00000
     52       5.7327      2.00000
     53       5.7578      2.00000
     54       6.0011      2.00000
     55       6.0962      2.00000
     56       6.2541      2.00000
     57       6.6328     -0.00000
     58       6.9356     -0.00000
     59       7.1781     -0.00000
     60       7.2855     -0.00000
     61       7.4954     -0.00000
     62       7.5146     -0.00000
     63       7.5804     -0.00000
     64       7.6292     -0.00000
     65       7.7473     -0.00000
     66       7.9354     -0.00000
     67       8.0698     -0.00000
     68       8.1460     -0.00000
     69       8.2641     -0.00000
     70       8.4169     -0.00000
     71       8.6398     -0.00000
     72       8.7037      0.00000
     73       8.8877      0.00000
     74       9.0377      0.00000
     75       9.2148      0.00000
     76       9.2834      0.00000
     77       9.3886      0.00000
     78       9.4989      0.00000
     79       9.6277      0.00000
     80       9.7415      0.00000
     81       9.8381      0.00000
     82       9.9646      0.00000
     83      10.1122      0.00000
     84      10.1879      0.00000
     85      10.2266      0.00000
     86      10.3082      0.00000
     87      10.4000      0.00000
     88      10.6348      0.00000
     89      10.6995      0.00000
     90      10.7454      0.00000
     91      10.8791      0.00000
     92      10.9781      0.00000
     93      11.1035      0.00000
     94      11.1460      0.00000
     95      11.2777      0.00000
     96      11.5068      0.00000
     97      11.5862      0.00000
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    488      69.8790      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
 -7.291   0.034   0.019  -0.013   0.005  -7.516   0.033   0.019
  0.034  -7.280   0.002  -0.026   0.009   0.033  -7.505   0.002
  0.019   0.002  -7.275   0.012  -0.004   0.019   0.002  -7.500
 -0.013  -0.026   0.012  -7.264   0.022  -0.013  -0.026   0.012
  0.005   0.009  -0.004   0.022  -7.297   0.005   0.009  -0.003
 -7.516   0.033   0.019  -0.013   0.005  -7.730   0.033   0.019
  0.033  -7.505   0.002  -0.026   0.009   0.033  -7.719   0.002
  0.019   0.002  -7.500   0.012  -0.003   0.019   0.002  -7.714
 -0.013  -0.026   0.012  -7.489   0.022  -0.013  -0.025   0.012
  0.005   0.009  -0.003   0.022  -7.522   0.005   0.009  -0.003
  0.018   0.008  -0.008  -0.019  -0.007   0.018   0.008  -0.008
  0.036   0.015  -0.016  -0.039  -0.014   0.037   0.016  -0.016
  0.001   0.020  -0.025   0.003  -0.050   0.001   0.021  -0.025
  0.003   0.046   0.018  -0.006  -0.003   0.003   0.047   0.018
  0.040   0.003  -0.001   0.014  -0.005   0.040   0.003  -0.001
  0.003   0.027  -0.033   0.003  -0.066   0.003   0.028  -0.034
  0.003   0.061   0.025  -0.006  -0.003   0.003   0.062   0.025
  0.053   0.003  -0.002   0.020  -0.005   0.053   0.003  -0.002
 total augmentation occupancy for first ion, spin component:           1
  1.870  -0.224  -0.041   0.210   0.370  -2.927   0.308   0.112  -0.331  -0.444  -0.020  -0.016   0.006  -0.019  -0.093  -0.002
 -0.224   2.291   0.461   0.173  -0.088   0.318  -3.297  -0.516  -0.304   0.086  -0.120   0.000   0.030  -0.077  -0.007  -0.011
 -0.041   0.461   1.691   0.046   0.113   0.127  -0.523  -2.505  -0.093  -0.281  -0.043   0.020  -0.012  -0.058   0.004   0.011
  0.210   0.173   0.046   1.622   0.134  -0.326  -0.285  -0.091  -2.483  -0.149  -0.087   0.008  -0.051  -0.026   0.018   0.002
  0.370  -0.088   0.113   0.134   1.661  -0.458   0.085  -0.270  -0.139  -2.579   0.110   0.010   0.025   0.011  -0.088   0.015
 -2.927   0.318   0.127  -0.326  -0.458   4.886  -0.211  -0.271   0.399   0.495   0.052   0.041  -0.006   0.011   0.099   0.005
  0.308  -3.297  -0.523  -0.285   0.085  -0.211   5.216   0.644   0.276  -0.148   0.230   0.018  -0.008   0.082   0.025   0.017
  0.112  -0.516  -2.505  -0.091  -0.270  -0.271   0.644   4.227   0.072   0.550   0.036  -0.029   0.015   0.086  -0.019  -0.019
 -0.331  -0.304  -0.093  -2.483  -0.139   0.399   0.276   0.072   4.316   0.129   0.088  -0.033   0.048   0.044  -0.066  -0.001
 -0.444   0.086  -0.281  -0.149  -2.579   0.495  -0.148   0.550   0.129   4.393  -0.232  -0.023  -0.041  -0.034   0.114  -0.030
 -0.020  -0.120  -0.043  -0.087   0.110   0.052   0.230   0.036   0.088  -0.232   1.950  -0.073   0.010   0.042   0.044   0.011
 -0.016   0.000   0.020   0.008   0.010   0.041   0.018  -0.029  -0.033  -0.023  -0.073   0.006   0.000   0.001   0.001   0.000
  0.006   0.030  -0.012  -0.051   0.025  -0.006  -0.008   0.015   0.048  -0.041   0.010   0.000   0.302  -0.000   0.016  -0.030
 -0.019  -0.077  -0.058  -0.026   0.011   0.011   0.082   0.086   0.044  -0.034   0.042   0.001  -0.000   0.291   0.018   0.002
 -0.093  -0.007   0.004   0.018  -0.088   0.099   0.025  -0.019  -0.066   0.114   0.044   0.001   0.016   0.018   0.262  -0.001
 -0.002  -0.011   0.011   0.002   0.015   0.005   0.017  -0.019  -0.001  -0.030   0.011   0.000  -0.030   0.002  -0.001   0.004
  0.002  -0.002   0.005   0.001   0.000   0.002   0.016  -0.001  -0.009  -0.000   0.002   0.000   0.002  -0.032  -0.002  -0.000
 -0.000  -0.001  -0.000  -0.006   0.012   0.009   0.001  -0.000   0.015  -0.018  -0.005   0.000  -0.000  -0.002  -0.030   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.190E+02 0.503E+02 0.770E+02   -.185E+02 -.530E+02 -.782E+02   -.113E+01 0.113E+01 -.291E+00   -.653E-04 -.109E-02 0.293E-02
   0.250E+02 -.558E+02 0.411E+02   -.244E+02 0.572E+02 -.422E+02   -.777E+00 -.379E+00 0.235E+01   -.252E-03 0.540E-02 0.176E-02
   -.504E+02 -.502E+01 -.112E+02   0.497E+02 0.502E+01 0.119E+02   0.156E+01 0.136E+01 -.518E-01   -.161E-02 -.398E-02 -.116E-02
   0.415E+02 0.288E+01 -.553E+02   -.383E+02 -.796E+00 0.549E+02   -.277E+01 -.137E+01 -.473E+00   0.193E-02 -.149E-02 -.274E-02
   0.520E+02 -.226E+02 0.849E+02   -.496E+02 0.185E+02 -.826E+02   -.105E+01 0.171E+01 -.375E+00   0.151E-02 -.296E-02 0.820E-02
   0.378E+02 0.529E+02 -.108E+03   -.392E+02 -.531E+02 0.108E+03   0.106E+01 0.336E+00 -.739E+00   0.223E-02 -.116E-03 0.162E-02
   -.612E+02 -.588E+02 0.150E+02   0.621E+02 0.599E+02 -.129E+02   -.717E+00 -.197E+01 -.129E+01   0.176E-03 0.767E-02 0.139E-02
   -.354E+02 0.417E+02 -.935E+02   0.339E+02 -.415E+02 0.954E+02   0.284E+00 0.654E+00 -.942E+00   -.877E-03 0.182E-02 -.547E-02
   -.365E+02 -.241E+02 0.402E+02   0.364E+02 0.253E+02 -.405E+02   0.102E+01 -.821E-01 -.117E+01   -.952E-03 -.260E-02 0.280E-02
   0.487E+02 0.179E+01 0.746E+01   -.488E+02 -.947E+00 -.855E+01   -.120E+01 0.105E+01 -.882E-01   0.774E-03 -.292E-02 -.210E-03
   0.232E+02 -.189E+02 -.936E+01   -.225E+02 0.192E+02 0.971E+01   -.803E+00 0.195E-01 0.164E+00   0.437E-03 0.233E-02 -.538E-03
   -.348E+02 -.239E+01 -.383E+02   0.344E+02 0.179E+01 0.398E+02   0.632E+00 -.636E+00 -.983E+00   -.333E-03 -.133E-02 -.290E-02
   -.173E+02 0.345E+02 -.218E+02   0.173E+02 -.349E+02 0.228E+02   0.705E+00 -.958E+00 -.793E+00   -.118E-02 -.257E-02 -.940E-03
   0.632E+01 -.204E+02 -.168E+02   -.790E+01 0.207E+02 0.175E+02   0.201E+00 -.266E+00 -.800E+00   -.952E-03 0.110E-02 -.233E-02
   0.285E+02 0.316E+02 0.684E+02   -.304E+02 -.315E+02 -.696E+02   0.102E+00 0.342E+00 0.184E+00   0.224E-03 0.234E-02 0.287E-02
   -.454E+02 -.855E+01 0.241E+02   0.458E+02 0.814E+01 -.252E+02   0.197E+01 -.873E-01 0.102E+01   -.167E-03 0.378E-02 0.241E-02
 -----------------------------------------------------------------------------------------------
   0.907E+00 -.857E+00 0.428E+01   0.639E-13 0.711E-14 0.320E-13   -.910E+00 0.847E+00 -.428E+01   0.888E-03 0.538E-02 0.770E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.15385      2.39494      0.94452        -0.607521     -1.545747     -1.437293
      1.78587      4.53287      1.56255        -0.177613      1.044953      1.302360
      4.97504      1.08498      2.18640         0.910124      1.354791      0.651385
      2.31922      0.24990      2.64638         0.446805      0.712646     -0.866553
      3.45524      0.24321      0.29345         1.274457     -2.378637      1.925173
      3.42155      2.99255      2.94454        -0.357363      0.162262     -0.713283
      5.04726      4.74411      1.82756         0.249917     -0.914844      0.806016
      0.32700      3.13841      3.31002        -1.248443      0.846174      0.944992
      0.20265      0.04687      0.43973         0.853379      1.167920     -1.521848
      2.46519      1.55888      5.02358        -1.284028      1.886800     -1.179743
      2.09242      4.75395      4.96956        -0.084589      0.317510      0.520671
      0.19399      0.03906      3.71633         0.170399     -1.243028      0.506847
      5.51341      1.85096      5.24661         0.719432     -1.401105      0.205763
      4.46934      5.62127      4.42801        -1.381800      0.044720     -0.070315
      3.77737      3.41148      0.03633        -1.772787      0.426143     -1.028350
      6.13055      4.24903      5.85522         2.287487     -0.485132     -0.043732
 -----------------------------------------------------------------------------------
    total drift:                               -0.002145     -0.004576      0.002090


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.38276780 eV

  energy  without entropy=     -176.38726469  energy(sigma->0) =     -176.38426677
 
 d Force =-0.2702844E-01[-0.357E-01,-0.184E-01]  d Energy =-0.2693407E-01-0.944E-04
 d Force =-0.1411347E+00[-0.277E+00,-0.484E-02]  d Ewald  =-0.1410519E+00-0.828E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.382768  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.637747 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.011
     LOOP+:  cpu time    3.40: real time    3.42


----------------------------------------- Iteration   33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.33: 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  :  1664
 total energy-change (2. order) : 0.2753662E-01  (-0.1829053E-03)
 number of electron     111.9999957 magnetization 
 augmentation part       25.2620252 magnetization 

 Broyden mixing:
  rms(total) = 0.28064E-02    rms(broyden)= 0.28016E-02
  rms(prec ) = 0.29745E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.55442875
  -Hartree energ DENC   =      -930.26145180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.29135948
  PAW double counting   =     15319.48501881   -14466.70130538
  entropy T*S    EENTRO =         0.00449686
  eigenvalues    EBANDS =      -259.36733820
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.35523747 eV

  energy without entropy =     -176.35973433  energy(sigma->0) =     -176.35673643


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




----------------------------------------- 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) :-0.5018251E-03  (-0.5479824E-03)
 number of electron     111.9999957 magnetization 
 augmentation part       25.2620968 magnetization 

 Broyden mixing:
  rms(total) = 0.20566E-02    rms(broyden)= 0.20542E-02
  rms(prec ) = 0.23272E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0715
  1.0715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.55442875
  -Hartree energ DENC   =      -930.26420150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.29113424
  PAW double counting   =     15319.59455856   -14466.81095275
  entropy T*S    EENTRO =         0.00452545
  eigenvalues    EBANDS =      -259.36523652
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.35573930 eV

  energy without entropy =     -176.36026474  energy(sigma->0) =     -176.35724778


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




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


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

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.5606560E-05  (-0.1263235E-04)
 number of electron     111.9999957 magnetization 
 augmentation part       25.2620968 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6548.55442875
  -Hartree energ DENC   =      -930.25972637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.29145877
  PAW double counting   =     15319.49533855   -14466.71170396
  entropy T*S    EENTRO =         0.00452501
  eigenvalues    EBANDS =      -259.36940986
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.35573369 eV

  energy without entropy =     -176.36025870  energy(sigma->0) =     -176.35724203


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




 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 -36.7251       2 -36.6752       3 -36.4804       4 -36.2757       5 -34.0565
       6 -33.8869       7 -33.8188       8 -33.9144       9 -34.6343      10 -35.0641
      11 -34.7353      12 -34.3888      13 -38.6289      14 -38.7415      15 -38.7392
      16 -38.3705
 
 
 
 E-fermi :   6.3275     XC(G=0): -12.6476     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7130      2.00000
      2     -24.6168      2.00000
      3     -24.4586      2.00000
      4     -24.4440      2.00000
      5     -24.3785      2.00000
      6     -24.3484      2.00000
      7     -24.3115      2.00000
      8     -24.2276      2.00000
      9     -24.1937      2.00000
     10     -24.1159      2.00000
     11     -23.9199      2.00000
     12     -23.7451      2.00000
     13      -1.4314      2.00000
     14       1.2300      2.00000
     15       1.3441      2.00000
     16       1.5117      2.00000
     17       1.8189      2.00000
     18       1.8696      2.00000
     19       2.0092      2.00000
     20       2.0530      2.00000
     21       2.2296      2.00000
     22       2.3273      2.00000
     23       2.4848      2.00000
     24       2.5959      2.00000
     25       2.6572      2.00000
     26       2.9225      2.00000
     27       2.9536      2.00000
     28       3.1674      2.00000
     29       3.2434      2.00000
     30       3.2786      2.00000
     31       3.3230      2.00000
     32       3.5179      2.00000
     33       3.5682      2.00000
     34       3.6437      2.00000
     35       3.7602      2.00000
     36       3.8590      2.00000
     37       3.9862      2.00000
     38       4.0722      2.00000
     39       4.2386      2.00000
     40       4.4342      2.00000
     41       4.4841      2.00000
     42       4.5724      2.00000
     43       4.6633      2.00000
     44       4.7858      2.00000
     45       4.8720      2.00000
     46       4.9075      2.00000
     47       5.1803      2.00000
     48       5.2340      2.00000
     49       5.4100      2.00000
     50       5.4942      2.00000
     51       5.6586      2.00000
     52       5.7394      2.00000
     53       5.7594      2.00000
     54       6.0045      2.00000
     55       6.0922      2.00015
     56       6.2623      1.99985
     57       6.6469     -0.00000
     58       6.9381     -0.00000
     59       7.1720     -0.00000
     60       7.2891     -0.00000
     61       7.4911     -0.00000
     62       7.5213     -0.00000
     63       7.5863     -0.00000
     64       7.6392     -0.00000
     65       7.7393     -0.00000
     66       7.9449     -0.00000
     67       8.0733     -0.00000
     68       8.1465     -0.00000
     69       8.2572     -0.00000
     70       8.4243     -0.00000
     71       8.6371      0.00000
     72       8.6962      0.00000
     73       8.8808      0.00000
     74       9.0409      0.00000
     75       9.2136      0.00000
     76       9.2895      0.00000
     77       9.3906      0.00000
     78       9.4961      0.00000
     79       9.6229      0.00000
     80       9.7426      0.00000
     81       9.8409      0.00000
     82       9.9590      0.00000
     83      10.1144      0.00000
     84      10.1823      0.00000
     85      10.2258      0.00000
     86      10.3132      0.00000
     87      10.3926      0.00000
     88      10.6338      0.00000
     89      10.6976      0.00000
     90      10.7566      0.00000
     91      10.8829      0.00000
     92      10.9800      0.00000
     93      11.1078      0.00000
     94      11.1568      0.00000
     95      11.2715      0.00000
     96      11.5006      0.00000
     97      11.5842      0.00000
     98      11.8022      0.00000
     99      11.9303      0.00000
    100      11.9666      0.00000
    101      12.1518      0.00000
    102      12.3338      0.00000
    103      12.5976      0.00000
    104      12.6534      0.00000
    105      13.2400      0.00000
    106      15.0534      0.00000
    107      15.1888      0.00000
    108      15.5853      0.00000
    109      16.1889      0.00000
    110      16.2278      0.00000
    111      16.6183      0.00000
    112      16.8619      0.00000
    113      16.9491      0.00000
    114      17.5643      0.00000
    115      17.8329      0.00000
    116      18.0450      0.00000
    117      18.1652      0.00000
    118      18.3091      0.00000
    119      18.9506      0.00000
    120      19.0354      0.00000
    121      19.2565      0.00000
    122      19.5740      0.00000
    123      19.7053      0.00000
    124      19.9428      0.00000
    125      19.9904      0.00000
    126      20.2485      0.00000
    127      20.3308      0.00000
    128      20.4133      0.00000
    129      20.4728      0.00000
    130      20.6741      0.00000
    131      20.7599      0.00000
    132      20.9415      0.00000
    133      21.0427      0.00000
    134      21.3695      0.00000
    135      21.8395      0.00000
    136      21.8680      0.00000
    137      22.1131      0.00000
    138      22.2617      0.00000
    139      22.4698      0.00000
    140      22.6439      0.00000
    141      22.7580      0.00000
    142      22.9131      0.00000
    143      22.9894      0.00000
    144      23.1901      0.00000
    145      23.3658      0.00000
    146      23.4629      0.00000
    147      23.7630      0.00000
    148      24.1394      0.00000
    149      24.2580      0.00000
    150      24.3466      0.00000
    151      24.6114      0.00000
    152      24.7408      0.00000
    153      24.8235      0.00000
    154      25.3920      0.00000
    155      25.4998      0.00000
    156      25.6461      0.00000
    157      25.7366      0.00000
    158      25.9134      0.00000
    159      26.0947      0.00000
    160      26.3226      0.00000
    161      26.4385      0.00000
    162      26.6870      0.00000
    163      26.9154      0.00000
    164      27.1019      0.00000
    165      27.2865      0.00000
    166      27.6283      0.00000
    167      27.7242      0.00000
    168      27.8757      0.00000
    169      27.9131      0.00000
    170      28.4244      0.00000
    171      28.5464      0.00000
    172      28.7574      0.00000
    173      28.9204      0.00000
    174      29.1091      0.00000
    175      29.3895      0.00000
    176      29.5136      0.00000
    177      29.8205      0.00000
    178      29.9335      0.00000
    179      29.9606      0.00000
    180      30.3253      0.00000
    181      30.4999      0.00000
    182      30.5447      0.00000
    183      30.9189      0.00000
    184      31.0144      0.00000
    185      31.2154      0.00000
    186      31.2625      0.00000
    187      31.4652      0.00000
    188      31.7179      0.00000
    189      32.0005      0.00000
    190      32.2453      0.00000
    191      32.3556      0.00000
    192      32.5278      0.00000
    193      32.7949      0.00000
    194      32.8964      0.00000
    195      32.9178      0.00000
    196      33.1518      0.00000
    197      33.3257      0.00000
    198      33.3919      0.00000
    199      33.5246      0.00000
    200      33.7240      0.00000
    201      33.8630      0.00000
    202      33.9817      0.00000
    203      34.1356      0.00000
    204      34.1944      0.00000
    205      34.3456      0.00000
    206      34.3880      0.00000
    207      34.5298      0.00000
    208      34.6607      0.00000
    209      34.8074      0.00000
    210      34.9795      0.00000
    211      35.1019      0.00000
    212      35.1534      0.00000
    213      35.4196      0.00000
    214      35.5145      0.00000
    215      35.6539      0.00000
    216      35.7825      0.00000
    217      35.9521      0.00000
    218      35.9694      0.00000
    219      36.2319      0.00000
    220      36.5505      0.00000
    221      36.6038      0.00000
    222      36.7403      0.00000
    223      37.0041      0.00000
    224      37.0483      0.00000
    225      37.0867      0.00000
    226      37.4562      0.00000
    227      37.5211      0.00000
    228      37.7786      0.00000
    229      37.8468      0.00000
    230      37.9322      0.00000
    231      38.0753      0.00000
    232      38.1606      0.00000
    233      38.2758      0.00000
    234      38.5517      0.00000
    235      38.6486      0.00000
    236      38.8342      0.00000
    237      38.9308      0.00000
    238      39.0375      0.00000
    239      39.1110      0.00000
    240      39.2671      0.00000
    241      39.3486      0.00000
    242      39.4922      0.00000
    243      39.5533      0.00000
    244      39.7413      0.00000
    245      39.7701      0.00000
    246      39.8862      0.00000
    247      40.2261      0.00000
    248      40.4366      0.00000
    249      40.5719      0.00000
    250      40.6725      0.00000
    251      40.8887      0.00000
    252      41.0044      0.00000
    253      41.0474      0.00000
    254      41.1729      0.00000
    255      41.2453      0.00000
    256      41.4745      0.00000
    257      41.5370      0.00000
    258      41.6451      0.00000
    259      41.6874      0.00000
    260      41.7159      0.00000
    261      41.7532      0.00000
    262      41.7666      0.00000
    263      41.7767      0.00000
    264      41.8214      0.00000
    265      41.8683      0.00000
    266      41.8739      0.00000
    267      41.9154      0.00000
    268      41.9327      0.00000
    269      41.9509      0.00000
    270      41.9937      0.00000
    271      42.0004      0.00000
    272      42.0146      0.00000
    273      42.0262      0.00000
    274      42.0637      0.00000
    275      42.0708      0.00000
    276      42.1022      0.00000
    277      42.1083      0.00000
    278      42.1729      0.00000
    279      42.2110      0.00000
    280      42.2335      0.00000
    281      42.2520      0.00000
    282      42.3101      0.00000
    283      42.3324      0.00000
    284      42.3853      0.00000
    285      42.4012      0.00000
    286      42.4686      0.00000
    287      42.5025      0.00000
    288      42.5449      0.00000
    289      42.5977      0.00000
    290      42.6645      0.00000
    291      42.7795      0.00000
    292      42.9056      0.00000
    293      42.9936      0.00000
    294      43.1601      0.00000
    295      43.3284      0.00000
    296      43.6836      0.00000
    297      43.7354      0.00000
    298      44.0791      0.00000
    299      44.1948      0.00000
    300      44.2741      0.00000
    301      44.4335      0.00000
    302      44.6195      0.00000
    303      44.7166      0.00000
    304      44.8896      0.00000
    305      45.2120      0.00000
    306      45.3173      0.00000
    307      45.4858      0.00000
    308      45.6759      0.00000
    309      45.8439      0.00000
    310      45.9052      0.00000
    311      46.0547      0.00000
    312      46.1531      0.00000
    313      46.3050      0.00000
    314      46.4546      0.00000
    315      46.4717      0.00000
    316      46.5578      0.00000
    317      46.6531      0.00000
    318      46.8904      0.00000
    319      47.0412      0.00000
    320      47.1509      0.00000
    321      47.2381      0.00000
    322      47.2730      0.00000
    323      47.3567      0.00000
    324      47.3809      0.00000
    325      47.4824      0.00000
    326      47.5129      0.00000
    327      47.6180      0.00000
    328      47.6806      0.00000
    329      47.7053      0.00000
    330      47.7387      0.00000
    331      47.8358      0.00000
    332      47.9151      0.00000
    333      47.9558      0.00000
    334      48.0127      0.00000
    335      48.1573      0.00000
    336      48.2183      0.00000
    337      48.2810      0.00000
    338      48.4502      0.00000
    339      48.6372      0.00000
    340      48.7611      0.00000
    341      48.9465      0.00000
    342      49.1383      0.00000
    343      49.2416      0.00000
    344      49.3825      0.00000
    345      49.5705      0.00000
    346      49.8645      0.00000
    347      49.9804      0.00000
    348      50.0363      0.00000
    349      50.1450      0.00000
    350      50.2241      0.00000
    351      50.3651      0.00000
    352      50.5091      0.00000
    353      50.8160      0.00000
    354      50.9929      0.00000
    355      51.0447      0.00000
    356      51.2047      0.00000
    357      51.4193      0.00000
    358      51.4940      0.00000
    359      51.7272      0.00000
    360      51.8033      0.00000
    361      51.8682      0.00000
    362      52.0064      0.00000
    363      52.3413      0.00000
    364      52.4936      0.00000
    365      52.6975      0.00000
    366      52.8087      0.00000
    367      52.8818      0.00000
    368      52.9396      0.00000
    369      53.1338      0.00000
    370      53.2436      0.00000
    371      53.3906      0.00000
    372      53.5168      0.00000
    373      53.5875      0.00000
    374      53.7377      0.00000
    375      53.9337      0.00000
    376      54.0819      0.00000
    377      54.0914      0.00000
    378      54.4194      0.00000
    379      54.4792      0.00000
    380      54.6553      0.00000
    381      54.8727      0.00000
    382      54.9577      0.00000
    383      55.0173      0.00000
    384      55.1925      0.00000
    385      55.2631      0.00000
    386      55.4403      0.00000
    387      55.5973      0.00000
    388      55.6389      0.00000
    389      55.8784      0.00000
    390      56.0990      0.00000
    391      56.1408      0.00000
    392      56.3363      0.00000
    393      56.5641      0.00000
    394      56.6369      0.00000
    395      56.7331      0.00000
    396      56.7885      0.00000
    397      56.8416      0.00000
    398      57.0040      0.00000
    399      57.1259      0.00000
    400      57.3524      0.00000
    401      57.4310      0.00000
    402      57.6256      0.00000
    403      57.8164      0.00000
    404      57.8479      0.00000
    405      58.0153      0.00000
    406      58.1357      0.00000
    407      58.2884      0.00000
    408      58.3237      0.00000
    409      58.3634      0.00000
    410      58.4925      0.00000
    411      58.6671      0.00000
    412      58.8280      0.00000
    413      58.9930      0.00000
    414      59.1214      0.00000
    415      59.3087      0.00000
    416      59.5125      0.00000
    417      59.6786      0.00000
    418      59.8312      0.00000
    419      59.8363      0.00000
    420      59.9835      0.00000
    421      60.0873      0.00000
    422      60.3095      0.00000
    423      60.3935      0.00000
    424      60.4397      0.00000
    425      60.5922      0.00000
    426      60.7042      0.00000
    427      60.9484      0.00000
    428      60.9843      0.00000
    429      61.1200      0.00000
    430      61.3617      0.00000
    431      61.4349      0.00000
    432      61.6310      0.00000
    433      61.7346      0.00000
    434      61.7737      0.00000
    435      61.8706      0.00000
    436      62.1039      0.00000
    437      62.3086      0.00000
    438      62.3966      0.00000
    439      62.5985      0.00000
    440      62.6709      0.00000
    441      62.7660      0.00000
    442      63.0417      0.00000
    443      63.2058      0.00000
    444      63.2637      0.00000
    445      63.4264      0.00000
    446      63.5053      0.00000
    447      63.7157      0.00000
    448      63.8688      0.00000
    449      63.8867      0.00000
    450      63.9286      0.00000
    451      64.1221      0.00000
    452      64.3076      0.00000
    453      64.3797      0.00000
    454      64.5324      0.00000
    455      64.6347      0.00000
    456      64.7323      0.00000
    457      64.8478      0.00000
    458      64.8943      0.00000
    459      64.9068      0.00000
    460      64.9711      0.00000
    461      65.2061      0.00000
    462      65.3397      0.00000
    463      65.4792      0.00000
    464      65.5224      0.00000
    465      65.8170      0.00000
    466      66.0067      0.00000
    467      66.0581      0.00000
    468      66.3420      0.00000
    469      66.4660      0.00000
    470      66.5153      0.00000
    471      66.7545      0.00000
    472      66.8581      0.00000
    473      67.1705      0.00000
    474      67.2152      0.00000
    475      67.3484      0.00000
    476      67.5436      0.00000
    477      67.7832      0.00000
    478      68.0554      0.00000
    479      68.3877      0.00000
    480      68.5472      0.00000
    481      68.6222      0.00000
    482      68.7638      0.00000
    483      68.9226      0.00000
    484      69.2595      0.00000
    485      69.3899      0.00000
    486      69.4958      0.00000
    487      69.7043      0.00000
    488      69.8699      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
 -7.291   0.033   0.020  -0.013   0.005  -7.516   0.033   0.020
  0.033  -7.280   0.002  -0.026   0.009   0.033  -7.505   0.002
  0.020   0.002  -7.275   0.012  -0.004   0.020   0.002  -7.500
 -0.013  -0.026   0.012  -7.263   0.022  -0.013  -0.026   0.012
  0.005   0.009  -0.004   0.022  -7.297   0.005   0.009  -0.004
 -7.516   0.033   0.020  -0.013   0.005  -7.730   0.033   0.019
  0.033  -7.505   0.002  -0.026   0.009   0.033  -7.719   0.002
  0.020   0.002  -7.500   0.012  -0.004   0.019   0.002  -7.714
 -0.013  -0.026   0.012  -7.488   0.022  -0.013  -0.026   0.012
  0.005   0.009  -0.004   0.022  -7.522   0.005   0.009  -0.004
  0.019   0.008  -0.008  -0.019  -0.008   0.019   0.008  -0.008
  0.037   0.015  -0.016  -0.038  -0.015   0.038   0.016  -0.016
  0.004   0.020  -0.026   0.003  -0.052   0.004   0.021  -0.027
  0.003   0.048   0.017  -0.003  -0.003   0.003   0.048   0.017
  0.041   0.003  -0.002   0.014  -0.003   0.041   0.003  -0.002
  0.006   0.027  -0.035   0.004  -0.069   0.006   0.028  -0.035
  0.004   0.063   0.023  -0.002  -0.004   0.004   0.063   0.023
  0.055   0.004  -0.004   0.020  -0.002   0.055   0.004  -0.004
 total augmentation occupancy for first ion, spin component:           1
  1.898  -0.223  -0.050   0.213   0.381  -2.962   0.309   0.125  -0.336  -0.458  -0.027  -0.017   0.006  -0.018  -0.096  -0.002
 -0.223   2.298   0.463   0.184  -0.084   0.320  -3.307  -0.524  -0.318   0.081  -0.122   0.000   0.037  -0.079  -0.006  -0.012
 -0.050   0.463   1.696   0.057   0.104   0.140  -0.531  -2.514  -0.103  -0.268  -0.044   0.020  -0.015  -0.059   0.007   0.012
  0.213   0.184   0.057   1.631   0.139  -0.332  -0.300  -0.100  -2.496  -0.157  -0.089   0.008  -0.050  -0.030   0.021   0.002
  0.381  -0.084   0.104   0.139   1.676  -0.472   0.081  -0.257  -0.146  -2.599   0.098   0.012   0.021   0.009  -0.094   0.017
 -2.962   0.320   0.140  -0.332  -0.472   4.928  -0.215  -0.287   0.407   0.513   0.061   0.042  -0.005   0.009   0.103   0.007
  0.309  -3.307  -0.531  -0.300   0.081  -0.215   5.228   0.657   0.294  -0.144   0.233   0.019  -0.015   0.084   0.024   0.019
  0.125  -0.524  -2.514  -0.100  -0.257  -0.287   0.657   4.237   0.080   0.536   0.036  -0.030   0.016   0.086  -0.022  -0.021
 -0.336  -0.318  -0.103  -2.496  -0.146   0.407   0.294   0.080   4.337   0.139   0.088  -0.033   0.047   0.049  -0.070  -0.001
 -0.458   0.081  -0.268  -0.157  -2.599   0.513  -0.144   0.536   0.139   4.421  -0.215  -0.025  -0.037  -0.033   0.122  -0.032
 -0.027  -0.122  -0.044  -0.089   0.098   0.061   0.233   0.036   0.088  -0.215   1.957  -0.074   0.011   0.040   0.046   0.011
 -0.017   0.000   0.020   0.008   0.012   0.042   0.019  -0.030  -0.033  -0.025  -0.074   0.006   0.000   0.001   0.001   0.000
  0.006   0.037  -0.015  -0.050   0.021  -0.005  -0.015   0.016   0.047  -0.037   0.011   0.000   0.302   0.000   0.017  -0.030
 -0.018  -0.079  -0.059  -0.030   0.009   0.009   0.084   0.086   0.049  -0.033   0.040   0.001   0.000   0.291   0.018   0.002
 -0.096  -0.006   0.007   0.021  -0.094   0.103   0.024  -0.022  -0.070   0.122   0.046   0.001   0.017   0.018   0.264  -0.001
 -0.002  -0.012   0.012   0.002   0.017   0.007   0.019  -0.021  -0.001  -0.032   0.011   0.000  -0.030   0.002  -0.001   0.004
  0.002  -0.003   0.005   0.001   0.001   0.003   0.016  -0.002  -0.008  -0.001   0.003   0.000   0.002  -0.032  -0.002  -0.000
 -0.000  -0.001  -0.000  -0.007   0.013   0.009   0.002  -0.000   0.015  -0.019  -0.005   0.000  -0.001  -0.002  -0.030   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.208E+02 0.508E+02 0.760E+02   -.204E+02 -.536E+02 -.771E+02   -.118E+01 0.114E+01 -.229E+00   -.294E-03 0.443E-03 -.527E-03
   0.261E+02 -.576E+02 0.411E+02   -.255E+02 0.592E+02 -.421E+02   -.843E+00 -.427E+00 0.234E+01   0.394E-02 0.626E-03 -.238E-02
   -.511E+02 -.788E+01 -.138E+02   0.504E+02 0.796E+01 0.146E+02   0.158E+01 0.138E+01 -.145E-01   -.252E-02 0.358E-03 -.205E-03
   0.412E+02 0.276E+01 -.553E+02   -.379E+02 -.730E+00 0.548E+02   -.279E+01 -.134E+01 -.442E+00   0.416E-02 -.246E-03 -.207E-02
   0.539E+02 -.228E+02 0.857E+02   -.517E+02 0.187E+02 -.834E+02   -.102E+01 0.168E+01 -.358E+00   0.103E-01 -.120E-02 0.837E-02
   0.344E+02 0.542E+02 -.111E+03   -.357E+02 -.546E+02 0.111E+03   0.104E+01 0.515E+00 -.736E+00   0.127E-01 -.634E-03 -.513E-02
   -.622E+02 -.560E+02 0.120E+02   0.631E+02 0.569E+02 -.979E+01   -.712E+00 -.190E+01 -.131E+01   -.821E-02 0.415E-02 -.401E-02
   -.326E+02 0.426E+02 -.931E+02   0.310E+02 -.424E+02 0.949E+02   0.299E+00 0.607E+00 -.910E+00   -.781E-02 -.638E-02 -.121E-02
   -.378E+02 -.245E+02 0.402E+02   0.377E+02 0.257E+02 -.405E+02   0.110E+01 -.520E-01 -.122E+01   -.373E-02 0.239E-03 0.981E-03
   0.478E+02 0.138E+01 0.882E+01   -.479E+02 -.539E+00 -.994E+01   -.117E+01 0.110E+01 -.112E+00   0.314E-02 0.117E-02 0.133E-03
   0.221E+02 -.186E+02 -.865E+01   -.214E+02 0.189E+02 0.899E+01   -.750E+00 -.484E-01 0.147E+00   0.298E-02 -.402E-03 0.139E-02
   -.344E+02 -.337E+01 -.378E+02   0.339E+02 0.280E+01 0.393E+02   0.649E+00 -.578E+00 -.994E+00   -.446E-02 0.300E-03 -.132E-02
   -.166E+02 0.333E+02 -.198E+02   0.167E+02 -.337E+02 0.208E+02   0.641E+00 -.877E+00 -.888E+00   -.423E-02 -.119E-03 0.214E-02
   0.686E+01 -.194E+02 -.154E+02   -.854E+01 0.197E+02 0.161E+02   0.162E+00 -.359E+00 -.825E+00   0.961E-03 -.355E-03 -.167E-02
   0.270E+02 0.314E+02 0.709E+02   -.288E+02 -.313E+02 -.721E+02   0.189E+00 0.372E+00 0.155E-01   0.372E-02 0.372E-03 0.207E-02
   -.448E+02 -.754E+01 0.246E+02   0.451E+02 0.709E+01 -.256E+02   0.202E+01 -.139E+00 0.109E+01   -.492E-02 -.497E-03 0.283E-02
 -----------------------------------------------------------------------------------------------
   0.773E+00 -.106E+01 0.444E+01   0.711E-13 0.711E-14 -.163E-12   -.784E+00 0.106E+01 -.444E+01   0.578E-02 -.217E-02 -.623E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.15839      2.39448      0.93903        -0.773587     -1.634676     -1.346014
      1.78664      4.52420      1.55864        -0.254414      1.223282      1.357259
      4.97736      1.08028      2.17472         0.898597      1.461443      0.772138
      2.32001      0.24813      2.65110         0.483737      0.685911     -0.914655
      3.45850      0.24182      0.29187         1.174073     -2.376390      1.911642
      3.41628      2.99515      2.93118        -0.231968      0.122905     -0.519538
      5.04661      4.75044      1.82092         0.196933     -0.999988      0.929582
      0.32767      3.14276      3.31303        -1.265344      0.746049      0.852733
      0.20275      0.04381      0.44348         0.980468      1.204848     -1.604692
      2.46335      1.56133      5.02578        -1.260159      1.942614     -1.231308
      2.09055      4.75658      4.97116        -0.024436      0.251248      0.491322
      0.19727      0.03634      3.71776         0.166368     -1.147917      0.467854
      5.51906      1.84897      5.25195         0.670762     -1.307801      0.103621
      4.47440      5.62819      4.42913        -1.523268     -0.027490     -0.130721
      3.76897      3.40619      0.04174        -1.588530      0.438740     -1.172026
      6.12520      4.25225      5.85234         2.344798     -0.584401      0.035359
 -----------------------------------------------------------------------------------
    total drift:                               -0.005969     -0.001624      0.002556


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.35573369 eV

  energy  without entropy=     -176.36025870  energy(sigma->0) =     -176.35724203
 
 d Force =-0.2712092E-01[-0.359E-01,-0.184E-01]  d Energy =-0.2703411E-01-0.868E-04
 d Force =-0.3777814E+00[-0.513E+00,-0.242E+00]  d Ewald  =-0.3776923E+00-0.891E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.355734  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.610713 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.011
     LOOP+:  cpu time    3.43: real time    3.44


----------------------------------------- Iteration   34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.33: 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  :  1624
 total energy-change (2. order) : 0.2714332E-01  (-0.1839241E-03)
 number of electron     111.9999931 magnetization 
 augmentation part       25.2632673 magnetization 

 Broyden mixing:
  rms(total) = 0.32768E-02    rms(broyden)= 0.32729E-02
  rms(prec ) = 0.33737E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6547.95257503
  -Hartree energ DENC   =      -930.80368050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.28438554
  PAW double counting   =     15326.37958847   -14473.60807076
  entropy T*S    EENTRO =         0.00449685
  eigenvalues    EBANDS =      -259.39509993
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.32859598 eV

  energy without entropy =     -176.33309282  energy(sigma->0) =     -176.33009493


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




----------------------------------------- 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    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4086789E-03  (-0.4527724E-03)
 number of electron     111.9999931 magnetization 
 augmentation part       25.2633174 magnetization 

 Broyden mixing:
  rms(total) = 0.21607E-02    rms(broyden)= 0.21583E-02
  rms(prec ) = 0.23073E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3172
  1.3172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6547.95257503
  -Hartree energ DENC   =      -930.80648845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.28416495
  PAW double counting   =     15327.11675734   -14474.34552856
  entropy T*S    EENTRO =         0.00449685
  eigenvalues    EBANDS =      -259.39263231
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.32900466 eV

  energy without entropy =     -176.33350150  energy(sigma->0) =     -176.33050360


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




----------------------------------------- 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    0.34: 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  :   843
 total energy-change (2. order) : 0.1713691E-05  (-0.1231932E-04)
 number of electron     111.9999931 magnetization 
 augmentation part       25.2633174 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6547.95257503
  -Hartree energ DENC   =      -930.79995232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.28456956
  PAW double counting   =     15327.45321791   -14474.68223101
  entropy T*S    EENTRO =         0.00449685
  eigenvalues    EBANDS =      -259.39852024
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.32900294 eV

  energy without entropy =     -176.33349979  energy(sigma->0) =     -176.33050189


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




 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 -36.7243       2 -36.6703       3 -36.4881       4 -36.2766       5 -34.0489
       6 -33.8879       7 -33.8131       8 -33.9167       9 -34.6255      10 -35.0654
      11 -34.7378      12 -34.3855      13 -38.6309      14 -38.7365      15 -38.7393
      16 -38.3651
 
 
 
 E-fermi :   6.5961     XC(G=0): -12.6468     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7086      2.00000
      2     -24.6146      2.00000
      3     -24.4524      2.00000
      4     -24.4398      2.00000
      5     -24.3717      2.00000
      6     -24.3453      2.00000
      7     -24.3089      2.00000
      8     -24.2286      2.00000
      9     -24.1944      2.00000
     10     -24.1170      2.00000
     11     -23.9189      2.00000
     12     -23.7446      2.00000
     13      -1.4317      2.00000
     14       1.2258      2.00000
     15       1.3403      2.00000
     16       1.5069      2.00000
     17       1.8143      2.00000
     18       1.8657      2.00000
     19       2.0101      2.00000
     20       2.0530      2.00000
     21       2.2256      2.00000
     22       2.3314      2.00000
     23       2.4796      2.00000
     24       2.5961      2.00000
     25       2.6573      2.00000
     26       2.9192      2.00000
     27       2.9559      2.00000
     28       3.1598      2.00000
     29       3.2388      2.00000
     30       3.2740      2.00000
     31       3.3196      2.00000
     32       3.5153      2.00000
     33       3.5586      2.00000
     34       3.6430      2.00000
     35       3.7599      2.00000
     36       3.8673      2.00000
     37       3.9887      2.00000
     38       4.0813      2.00000
     39       4.2420      2.00000
     40       4.4339      2.00000
     41       4.4831      2.00000
     42       4.5653      2.00000
     43       4.6707      2.00000
     44       4.7820      2.00000
     45       4.8724      2.00000
     46       4.9156      2.00000
     47       5.1718      2.00000
     48       5.2386      2.00000
     49       5.4124      2.00000
     50       5.4827      2.00000
     51       5.6491      2.00000
     52       5.7442      2.00000
     53       5.7600      2.00000
     54       6.0068      2.00000
     55       6.0885      2.00000
     56       6.2709      2.00000
     57       6.6614     -0.00000
     58       6.9404     -0.00000
     59       7.1678     -0.00000
     60       7.2925     -0.00000
     61       7.4844     -0.00000
     62       7.5224     -0.00000
     63       7.5944     -0.00000
     64       7.6537     -0.00000
     65       7.7330     -0.00000
     66       7.9535     -0.00000
     67       8.0779     -0.00000
     68       8.1477     -0.00000
     69       8.2509     -0.00000
     70       8.4321     -0.00000
     71       8.6336     -0.00000
     72       8.6899     -0.00000
     73       8.8732      0.00000
     74       9.0455      0.00000
     75       9.2115      0.00000
     76       9.2934      0.00000
     77       9.3924      0.00000
     78       9.4943      0.00000
     79       9.6178      0.00000
     80       9.7445      0.00000
     81       9.8445      0.00000
     82       9.9531      0.00000
     83      10.1164      0.00000
     84      10.1748      0.00000
     85      10.2263      0.00000
     86      10.3178      0.00000
     87      10.3852      0.00000
     88      10.6307      0.00000
     89      10.6938      0.00000
     90      10.7706      0.00000
     91      10.8861      0.00000
     92      10.9830      0.00000
     93      11.1108      0.00000
     94      11.1692      0.00000
     95      11.2680      0.00000
     96      11.4935      0.00000
     97      11.5834      0.00000
     98      11.8036      0.00000
     99      11.9348      0.00000
    100      11.9700      0.00000
    101      12.1524      0.00000
    102      12.3357      0.00000
    103      12.5990      0.00000
    104      12.6489      0.00000
    105      13.2418      0.00000
    106      15.0349      0.00000
    107      15.1929      0.00000
    108      15.5841      0.00000
    109      16.1948      0.00000
    110      16.2285      0.00000
    111      16.6317      0.00000
    112      16.8726      0.00000
    113      16.9299      0.00000
    114      17.5749      0.00000
    115      17.8369      0.00000
    116      18.0380      0.00000
    117      18.1588      0.00000
    118      18.3241      0.00000
    119      18.9544      0.00000
    120      19.0271      0.00000
    121      19.2532      0.00000
    122      19.5792      0.00000
    123      19.7067      0.00000
    124      19.9491      0.00000
    125      19.9945      0.00000
    126      20.2460      0.00000
    127      20.3305      0.00000
    128      20.4192      0.00000
    129      20.4745      0.00000
    130      20.6910      0.00000
    131      20.7645      0.00000
    132      20.9166      0.00000
    133      21.0461      0.00000
    134      21.3743      0.00000
    135      21.8364      0.00000
    136      21.8770      0.00000
    137      22.1342      0.00000
    138      22.2735      0.00000
    139      22.4643      0.00000
    140      22.6395      0.00000
    141      22.7726      0.00000
    142      22.9072      0.00000
    143      22.9985      0.00000
    144      23.1896      0.00000
    145      23.3728      0.00000
    146      23.4759      0.00000
    147      23.7610      0.00000
    148      24.1298      0.00000
    149      24.2565      0.00000
    150      24.3572      0.00000
    151      24.6193      0.00000
    152      24.7548      0.00000
    153      24.8204      0.00000
    154      25.3930      0.00000
    155      25.5223      0.00000
    156      25.6482      0.00000
    157      25.7217      0.00000
    158      25.9187      0.00000
    159      26.0987      0.00000
    160      26.3268      0.00000
    161      26.4512      0.00000
    162      26.6841      0.00000
    163      26.9011      0.00000
    164      27.1039      0.00000
    165      27.3085      0.00000
    166      27.6005      0.00000
    167      27.7133      0.00000
    168      27.8729      0.00000
    169      27.9206      0.00000
    170      28.4132      0.00000
    171      28.5612      0.00000
    172      28.7522      0.00000
    173      28.9139      0.00000
    174      29.1175      0.00000
    175      29.4000      0.00000
    176      29.4999      0.00000
    177      29.8060      0.00000
    178      29.9322      0.00000
    179      29.9678      0.00000
    180      30.3279      0.00000
    181      30.5091      0.00000
    182      30.5611      0.00000
    183      30.8998      0.00000
    184      31.0110      0.00000
    185      31.2015      0.00000
    186      31.2686      0.00000
    187      31.4488      0.00000
    188      31.7219      0.00000
    189      32.0098      0.00000
    190      32.2280      0.00000
    191      32.3453      0.00000
    192      32.5328      0.00000
    193      32.7981      0.00000
    194      32.8754      0.00000
    195      32.9321      0.00000
    196      33.1524      0.00000
    197      33.3330      0.00000
    198      33.3968      0.00000
    199      33.5392      0.00000
    200      33.7140      0.00000
    201      33.8632      0.00000
    202      33.9974      0.00000
    203      34.1359      0.00000
    204      34.2001      0.00000
    205      34.3491      0.00000
    206      34.3635      0.00000
    207      34.5201      0.00000
    208      34.6469      0.00000
    209      34.8059      0.00000
    210      34.9758      0.00000
    211      35.1062      0.00000
    212      35.1458      0.00000
    213      35.4213      0.00000
    214      35.5214      0.00000
    215      35.6588      0.00000
    216      35.7576      0.00000
    217      35.9442      0.00000
    218      35.9710      0.00000
    219      36.2126      0.00000
    220      36.5503      0.00000
    221      36.5939      0.00000
    222      36.7372      0.00000
    223      37.0155      0.00000
    224      37.0657      0.00000
    225      37.1021      0.00000
    226      37.4454      0.00000
    227      37.5171      0.00000
    228      37.7834      0.00000
    229      37.8529      0.00000
    230      37.9499      0.00000
    231      38.0658      0.00000
    232      38.1671      0.00000
    233      38.2802      0.00000
    234      38.5461      0.00000
    235      38.6558      0.00000
    236      38.8366      0.00000
    237      38.9394      0.00000
    238      39.0562      0.00000
    239      39.1106      0.00000
    240      39.2777      0.00000
    241      39.3387      0.00000
    242      39.4924      0.00000
    243      39.5614      0.00000
    244      39.7461      0.00000
    245      39.7931      0.00000
    246      39.8810      0.00000
    247      40.2223      0.00000
    248      40.4295      0.00000
    249      40.5832      0.00000
    250      40.6843      0.00000
    251      40.8923      0.00000
    252      41.0180      0.00000
    253      41.0317      0.00000
    254      41.1785      0.00000
    255      41.2349      0.00000
    256      41.4780      0.00000
    257      41.5351      0.00000
    258      41.6538      0.00000
    259      41.6881      0.00000
    260      41.7209      0.00000
    261      41.7486      0.00000
    262      41.7678      0.00000
    263      41.7743      0.00000
    264      41.8242      0.00000
    265      41.8667      0.00000
    266      41.8778      0.00000
    267      41.9194      0.00000
    268      41.9322      0.00000
    269      41.9502      0.00000
    270      41.9937      0.00000
    271      41.9967      0.00000
    272      42.0152      0.00000
    273      42.0280      0.00000
    274      42.0669      0.00000
    275      42.0747      0.00000
    276      42.1062      0.00000
    277      42.1083      0.00000
    278      42.1767      0.00000
    279      42.2135      0.00000
    280      42.2373      0.00000
    281      42.2571      0.00000
    282      42.3211      0.00000
    283      42.3350      0.00000
    284      42.3935      0.00000
    285      42.4028      0.00000
    286      42.4716      0.00000
    287      42.5097      0.00000
    288      42.5351      0.00000
    289      42.6071      0.00000
    290      42.6501      0.00000
    291      42.7901      0.00000
    292      42.9200      0.00000
    293      43.0016      0.00000
    294      43.1588      0.00000
    295      43.3310      0.00000
    296      43.6863      0.00000
    297      43.7248      0.00000
    298      44.0842      0.00000
    299      44.2078      0.00000
    300      44.2844      0.00000
    301      44.4178      0.00000
    302      44.6290      0.00000
    303      44.7260      0.00000
    304      44.8875      0.00000
    305      45.1955      0.00000
    306      45.2850      0.00000
    307      45.4727      0.00000
    308      45.6535      0.00000
    309      45.8336      0.00000
    310      45.8976      0.00000
    311      46.0602      0.00000
    312      46.1493      0.00000
    313      46.3047      0.00000
    314      46.4464      0.00000
    315      46.4677      0.00000
    316      46.5360      0.00000
    317      46.6475      0.00000
    318      46.8852      0.00000
    319      47.0377      0.00000
    320      47.1415      0.00000
    321      47.2480      0.00000
    322      47.2761      0.00000
    323      47.3584      0.00000
    324      47.3821      0.00000
    325      47.4785      0.00000
    326      47.5136      0.00000
    327      47.6167      0.00000
    328      47.6761      0.00000
    329      47.7057      0.00000
    330      47.7385      0.00000
    331      47.8356      0.00000
    332      47.9232      0.00000
    333      47.9581      0.00000
    334      48.0219      0.00000
    335      48.1532      0.00000
    336      48.2080      0.00000
    337      48.2915      0.00000
    338      48.4434      0.00000
    339      48.6130      0.00000
    340      48.7729      0.00000
    341      48.9523      0.00000
    342      49.1587      0.00000
    343      49.2566      0.00000
    344      49.3514      0.00000
    345      49.5598      0.00000
    346      49.8562      0.00000
    347      49.9854      0.00000
    348      50.0555      0.00000
    349      50.1703      0.00000
    350      50.2294      0.00000
    351      50.3715      0.00000
    352      50.5056      0.00000
    353      50.8177      0.00000
    354      50.9728      0.00000
    355      51.0675      0.00000
    356      51.2026      0.00000
    357      51.4016      0.00000
    358      51.5045      0.00000
    359      51.7287      0.00000
    360      51.7912      0.00000
    361      51.8573      0.00000
    362      52.0164      0.00000
    363      52.3453      0.00000
    364      52.4848      0.00000
    365      52.7267      0.00000
    366      52.8290      0.00000
    367      52.8751      0.00000
    368      52.9347      0.00000
    369      53.1299      0.00000
    370      53.2146      0.00000
    371      53.4342      0.00000
    372      53.5279      0.00000
    373      53.5928      0.00000
    374      53.7529      0.00000
    375      53.9289      0.00000
    376      54.0943      0.00000
    377      54.1091      0.00000
    378      54.4134      0.00000
    379      54.4770      0.00000
    380      54.6594      0.00000
    381      54.8706      0.00000
    382      54.9371      0.00000
    383      55.0143      0.00000
    384      55.1799      0.00000
    385      55.2702      0.00000
    386      55.4487      0.00000
    387      55.5932      0.00000
    388      55.6326      0.00000
    389      55.8828      0.00000
    390      56.0969      0.00000
    391      56.1439      0.00000
    392      56.3244      0.00000
    393      56.5658      0.00000
    394      56.6538      0.00000
    395      56.7321      0.00000
    396      56.7894      0.00000
    397      56.8580      0.00000
    398      57.0407      0.00000
    399      57.1285      0.00000
    400      57.3498      0.00000
    401      57.4343      0.00000
    402      57.5999      0.00000
    403      57.8234      0.00000
    404      57.8574      0.00000
    405      58.0176      0.00000
    406      58.1576      0.00000
    407      58.2727      0.00000
    408      58.3191      0.00000
    409      58.3566      0.00000
    410      58.4947      0.00000
    411      58.6672      0.00000
    412      58.8392      0.00000
    413      58.9869      0.00000
    414      59.1340      0.00000
    415      59.3233      0.00000
    416      59.5202      0.00000
    417      59.6902      0.00000
    418      59.8095      0.00000
    419      59.8448      0.00000
    420      59.9878      0.00000
    421      60.1017      0.00000
    422      60.2944      0.00000
    423      60.4033      0.00000
    424      60.4436      0.00000
    425      60.5964      0.00000
    426      60.7113      0.00000
    427      60.9604      0.00000
    428      60.9844      0.00000
    429      61.1269      0.00000
    430      61.3561      0.00000
    431      61.4385      0.00000
    432      61.6228      0.00000
    433      61.7423      0.00000
    434      61.7780      0.00000
    435      61.8451      0.00000
    436      62.1042      0.00000
    437      62.3166      0.00000
    438      62.4004      0.00000
    439      62.5968      0.00000
    440      62.6933      0.00000
    441      62.7588      0.00000
    442      63.0231      0.00000
    443      63.1814      0.00000
    444      63.2746      0.00000
    445      63.4268      0.00000
    446      63.4958      0.00000
    447      63.7063      0.00000
    448      63.8570      0.00000
    449      63.8896      0.00000
    450      63.9243      0.00000
    451      64.1157      0.00000
    452      64.3095      0.00000
    453      64.3865      0.00000
    454      64.5311      0.00000
    455      64.6189      0.00000
    456      64.7351      0.00000
    457      64.8406      0.00000
    458      64.8891      0.00000
    459      64.9077      0.00000
    460      64.9852      0.00000
    461      65.2131      0.00000
    462      65.3452      0.00000
    463      65.4832      0.00000
    464      65.5351      0.00000
    465      65.8297      0.00000
    466      66.0035      0.00000
    467      66.0666      0.00000
    468      66.3417      0.00000
    469      66.4809      0.00000
    470      66.5212      0.00000
    471      66.7564      0.00000
    472      66.8477      0.00000
    473      67.1657      0.00000
    474      67.2209      0.00000
    475      67.3461      0.00000
    476      67.5507      0.00000
    477      67.7957      0.00000
    478      68.0828      0.00000
    479      68.3950      0.00000
    480      68.5369      0.00000
    481      68.6177      0.00000
    482      68.7719      0.00000
    483      68.9473      0.00000
    484      69.2482      0.00000
    485      69.4569      0.00000
    486      69.5478      0.00000
    487      69.8619      0.00000
    488      69.9126      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
 -7.291   0.033   0.021  -0.013   0.005  -7.515   0.033   0.020
  0.033  -7.280   0.002  -0.027   0.009   0.033  -7.504   0.002
  0.021   0.002  -7.274   0.012  -0.004   0.020   0.002  -7.499
 -0.013  -0.027   0.012  -7.262   0.022  -0.013  -0.027   0.012
  0.005   0.009  -0.004   0.022  -7.297   0.005   0.009  -0.004
 -7.515   0.033   0.020  -0.013   0.005  -7.730   0.033   0.020
  0.033  -7.504   0.002  -0.027   0.009   0.033  -7.719   0.002
  0.020   0.002  -7.499   0.012  -0.004   0.020   0.002  -7.713
 -0.013  -0.027   0.012  -7.486   0.022  -0.013  -0.026   0.012
  0.005   0.009  -0.004   0.022  -7.521   0.005   0.009  -0.004
  0.019   0.008  -0.008  -0.019  -0.008   0.019   0.008  -0.008
  0.039   0.015  -0.017  -0.038  -0.016   0.039   0.016  -0.017
  0.006   0.020  -0.028   0.003  -0.054   0.006   0.021  -0.028
  0.003   0.048   0.015  -0.001  -0.004   0.003   0.049   0.015
  0.042   0.003  -0.003   0.013  -0.001   0.042   0.003  -0.003
  0.009   0.027  -0.036   0.004  -0.071   0.010   0.028  -0.037
  0.004   0.064   0.021   0.001  -0.004   0.004   0.065   0.021
  0.056   0.004  -0.005   0.018   0.000   0.057   0.004  -0.005
 total augmentation occupancy for first ion, spin component:           1
  1.926  -0.222  -0.059   0.216   0.392  -2.997   0.310   0.138  -0.341  -0.471  -0.036  -0.017   0.005  -0.017  -0.099  -0.003
 -0.222   2.304   0.465   0.196  -0.079   0.320  -3.314  -0.530  -0.334   0.076  -0.124  -0.000   0.044  -0.081  -0.005  -0.013
 -0.059   0.465   1.701   0.068   0.095   0.153  -0.537  -2.523  -0.113  -0.256  -0.044   0.019  -0.018  -0.059   0.010   0.012
  0.216   0.196   0.068   1.640   0.144  -0.336  -0.315  -0.109  -2.510  -0.164  -0.092   0.008  -0.049  -0.035   0.024   0.002
  0.392  -0.079   0.095   0.144   1.691  -0.485   0.076  -0.245  -0.154  -2.620   0.085   0.013   0.018   0.008  -0.100   0.017
 -2.997   0.320   0.153  -0.336  -0.485   4.969  -0.218  -0.303   0.414   0.530   0.070   0.042  -0.002   0.006   0.107   0.008
  0.310  -3.314  -0.537  -0.315   0.076  -0.218   5.238   0.668   0.313  -0.140   0.235   0.019  -0.021   0.085   0.023   0.020
  0.138  -0.530  -2.523  -0.109  -0.245  -0.303   0.668   4.247   0.088   0.521   0.034  -0.030   0.017   0.086  -0.025  -0.022
 -0.341  -0.334  -0.113  -2.510  -0.154   0.414   0.313   0.088   4.359   0.148   0.089  -0.033   0.046   0.054  -0.075  -0.001
 -0.471   0.076  -0.256  -0.164  -2.620   0.530  -0.140   0.521   0.148   4.450  -0.199  -0.027  -0.034  -0.033   0.130  -0.034
 -0.036  -0.124  -0.044  -0.092   0.085   0.070   0.235   0.034   0.089  -0.199   1.964  -0.074   0.013   0.037   0.047   0.011
 -0.017  -0.000   0.019   0.008   0.013   0.042   0.019  -0.030  -0.033  -0.027  -0.074   0.006   0.001   0.001   0.000   0.000
  0.005   0.044  -0.018  -0.049   0.018  -0.002  -0.021   0.017   0.046  -0.034   0.013   0.001   0.301   0.001   0.018  -0.030
 -0.017  -0.081  -0.059  -0.035   0.008   0.006   0.085   0.086   0.054  -0.033   0.037   0.001   0.001   0.292   0.018   0.002
 -0.099  -0.005   0.010   0.024  -0.100   0.107   0.023  -0.025  -0.075   0.130   0.047   0.000   0.018   0.018   0.265  -0.001
 -0.003  -0.013   0.012   0.002   0.017   0.008   0.020  -0.022  -0.001  -0.034   0.011   0.000  -0.030   0.002  -0.001   0.004
  0.002  -0.003   0.005   0.001   0.001   0.003   0.016  -0.003  -0.007  -0.001   0.003   0.000   0.002  -0.032  -0.002  -0.000
 -0.000  -0.001  -0.001  -0.007   0.013   0.009   0.002  -0.000   0.016  -0.019  -0.004   0.000  -0.001  -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
 -----------------------------------------------------------------------------------------------
   0.226E+02 0.513E+02 0.749E+02   -.223E+02 -.541E+02 -.760E+02   -.122E+01 0.113E+01 -.166E+00   0.130E-02 0.284E-02 -.866E-03
   0.273E+02 -.592E+02 0.411E+02   -.268E+02 0.611E+02 -.421E+02   -.902E+00 -.461E+00 0.233E+01   0.323E-02 -.201E-02 -.259E-02
   -.518E+02 -.107E+02 -.164E+02   0.510E+02 0.108E+02 0.173E+02   0.160E+01 0.139E+01 0.209E-01   -.125E-02 0.267E-02 -.484E-03
   0.410E+02 0.256E+01 -.554E+02   -.376E+02 -.578E+00 0.549E+02   -.282E+01 -.133E+01 -.412E+00   0.581E-03 -.109E-02 -.294E-02
   0.559E+02 -.232E+02 0.867E+02   -.539E+02 0.192E+02 -.846E+02   -.978E+00 0.164E+01 -.306E+00   0.342E-02 -.759E-03 0.976E-02
   0.312E+02 0.556E+02 -.115E+03   -.324E+02 -.563E+02 0.115E+03   0.102E+01 0.697E+00 -.739E+00   0.368E-02 0.508E-03 -.191E-02
   -.633E+02 -.532E+02 0.923E+01   0.641E+02 0.539E+02 -.685E+01   -.706E+00 -.184E+01 -.132E+01   -.554E-02 0.222E-02 -.668E-02
   -.300E+02 0.435E+02 -.926E+02   0.284E+02 -.434E+02 0.942E+02   0.306E+00 0.553E+00 -.874E+00   0.102E-02 -.559E-02 -.367E-02
   -.391E+02 -.248E+02 0.401E+02   0.390E+02 0.261E+02 -.405E+02   0.118E+01 -.246E-01 -.126E+01   -.461E-03 0.552E-03 0.101E-02
   0.467E+02 0.110E+01 0.101E+02   -.468E+02 -.276E+00 -.112E+02   -.114E+01 0.115E+01 -.140E+00   0.765E-03 0.288E-02 -.154E-03
   0.211E+02 -.183E+02 -.793E+01   -.204E+02 0.186E+02 0.826E+01   -.696E+00 -.115E+00 0.128E+00   0.441E-03 -.181E-02 0.165E-02
   -.340E+02 -.437E+01 -.373E+02   0.335E+02 0.384E+01 0.388E+02   0.664E+00 -.515E+00 -.101E+01   -.119E-02 0.654E-03 -.108E-02
   -.159E+02 0.321E+02 -.178E+02   0.159E+02 -.325E+02 0.188E+02   0.572E+00 -.794E+00 -.975E+00   -.124E-02 0.190E-03 0.284E-02
   0.744E+01 -.185E+02 -.141E+02   -.922E+01 0.188E+02 0.147E+02   0.125E+00 -.451E+00 -.855E+00   0.117E-03 -.952E-03 -.692E-03
   0.254E+02 0.312E+02 0.735E+02   -.271E+02 -.312E+02 -.747E+02   0.283E+00 0.391E+00 -.156E+00   -.976E-03 -.977E-04 0.188E-02
   -.441E+02 -.654E+01 0.249E+02   0.444E+02 0.605E+01 -.260E+02   0.206E+01 -.186E+00 0.117E+01   0.112E-02 -.112E-02 0.342E-02
 -----------------------------------------------------------------------------------------------
   0.634E+00 -.125E+01 0.456E+01   -.284E-13 0.355E-14 -.121E-12   -.647E+00 0.125E+01 -.456E+01   0.501E-02 -.923E-03 -.498E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16264      2.39336      0.93296        -0.931088     -1.707726     -1.239139
      1.78731      4.51595      1.55524        -0.339300      1.394966      1.399169
      4.98005      1.07614      2.16326         0.884193      1.562305      0.893330
      2.32100      0.24663      2.65548         0.522870      0.656549     -0.955552
      3.46228      0.23941      0.29108         1.060796     -2.355557      1.870234
      3.41087      2.99783      2.91749        -0.106310      0.082219     -0.323579
      5.04604      4.75640      1.81463         0.147821     -1.082463      1.053078
      0.32782      3.14745      3.31643        -1.278618      0.635639      0.750587
      0.20305      0.04098      0.44692         1.105043      1.233144     -1.682961
      2.46122      1.56421      5.02774        -1.230027      1.979595     -1.265213
      2.08866      4.75929      4.97288         0.033260      0.186384      0.460775
      0.20060      0.03335      3.71930         0.159281     -1.048174      0.425286
      5.52489      1.84670      5.25735         0.615560     -1.206735      0.008294
      4.47917      5.63517      4.43024        -1.656248     -0.100398     -0.194537
      3.76018      3.40094      0.04695        -1.383337      0.444442     -1.321559
      6.12031      4.25539      5.84944         2.388102     -0.679241      0.121681
 -----------------------------------------------------------------------------------
    total drift:                               -0.008002     -0.005052     -0.000105


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.32900294 eV

  energy  without entropy=     -176.33349979  energy(sigma->0) =     -176.33050189
 
 d Force =-0.2684883E-01[-0.356E-01,-0.181E-01]  d Energy =-0.2673075E-01-0.118E-03
 d Force =-0.6019515E+00[-0.736E+00,-0.468E+00]  d Ewald  =-0.6018537E+00-0.977E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.329003  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.583982 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.011
     LOOP+:  cpu time    3.46: real time    3.48


----------------------------------------- Iteration   35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.33: 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    1.38: real time    1.38

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2655180E-01  (-0.1642315E-03)
 number of electron     111.9999920 magnetization 
 augmentation part       25.2644201 magnetization 

 Broyden mixing:
  rms(total) = 0.22994E-02    rms(broyden)= 0.22942E-02
  rms(prec ) = 0.25071E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6547.14329945
  -Hartree energ DENC   =      -931.55344409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.27576297
  PAW double counting   =     15337.67995024   -14484.92478387
  entropy T*S    EENTRO =         0.00449684
  eigenvalues    EBANDS =      -259.42074002
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.30245285 eV

  energy without entropy =     -176.30694969  energy(sigma->0) =     -176.30395180


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




----------------------------------------- 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    0.40: real time    0.40
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.72: real time    0.72

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3779662E-03  (-0.4217547E-03)
 number of electron     111.9999920 magnetization 
 augmentation part       25.2645283 magnetization 

 Broyden mixing:
  rms(total) = 0.14821E-02    rms(broyden)= 0.14791E-02
  rms(prec ) = 0.17824E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0792
  1.0792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6547.14329945
  -Hartree energ DENC   =      -931.54355190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.27610661
  PAW double counting   =     15337.45193192   -14484.69758445
  entropy T*S    EENTRO =         0.00450163
  eigenvalues    EBANDS =      -259.42985242
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.30283082 eV

  energy without entropy =     -176.30733244  energy(sigma->0) =     -176.30433136


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: real time    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.65: real time    0.66

 eigenvalue-minimisations  :   837
 total energy-change (2. order) : 0.7003846E-06  (-0.1141899E-04)
 number of electron     111.9999920 magnetization 
 augmentation part       25.2645283 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6547.14329945
  -Hartree energ DENC   =      -931.55252790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.27570422
  PAW double counting   =     15337.36039522   -14484.60562351
  entropy T*S    EENTRO =         0.00450169
  eigenvalues    EBANDS =      -259.42170243
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.30283012 eV

  energy without entropy =     -176.30733181  energy(sigma->0) =     -176.30433068


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




 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 -36.7232       2 -36.6666       3 -36.4960       4 -36.2777       5 -34.0411
       6 -33.8901       7 -33.8067       8 -33.9174       9 -34.6166      10 -35.0667
      11 -34.7397      12 -34.3819      13 -38.6326      14 -38.7303      15 -38.7393
      16 -38.3602
 
 
 
 E-fermi :   6.3451     XC(G=0): -12.6459     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7052      2.00000
      2     -24.6126      2.00000
      3     -24.4461      2.00000
      4     -24.4354      2.00000
      5     -24.3646      2.00000
      6     -24.3415      2.00000
      7     -24.3057      2.00000
      8     -24.2294      2.00000
      9     -24.1946      2.00000
     10     -24.1187      2.00000
     11     -23.9160      2.00000
     12     -23.7441      2.00000
     13      -1.4318      2.00000
     14       1.2216      2.00000
     15       1.3367      2.00000
     16       1.5020      2.00000
     17       1.8098      2.00000
     18       1.8614      2.00000
     19       2.0111      2.00000
     20       2.0527      2.00000
     21       2.2214      2.00000
     22       2.3356      2.00000
     23       2.4740      2.00000
     24       2.5960      2.00000
     25       2.6575      2.00000
     26       2.9153      2.00000
     27       2.9586      2.00000
     28       3.1505      2.00000
     29       3.2355      2.00000
     30       3.2701      2.00000
     31       3.3160      2.00000
     32       3.5123      2.00000
     33       3.5499      2.00000
     34       3.6415      2.00000
     35       3.7592      2.00000
     36       3.8759      2.00000
     37       3.9900      2.00000
     38       4.0931      2.00000
     39       4.2461      2.00000
     40       4.4334      2.00000
     41       4.4823      2.00000
     42       4.5582      2.00000
     43       4.6772      2.00000
     44       4.7782      2.00000
     45       4.8738      2.00000
     46       4.9253      2.00000
     47       5.1630      2.00000
     48       5.2428      2.00000
     49       5.4136      2.00000
     50       5.4728      2.00000
     51       5.6402      2.00000
     52       5.7469      2.00000
     53       5.7600      2.00000
     54       6.0079      2.00000
     55       6.0855      2.00002
     56       6.2798      1.99998
     57       6.6764     -0.00000
     58       6.9423     -0.00000
     59       7.1654     -0.00000
     60       7.2958     -0.00000
     61       7.4786     -0.00000
     62       7.5171     -0.00000
     63       7.6043     -0.00000
     64       7.6688     -0.00000
     65       7.7300     -0.00000
     66       7.9610     -0.00000
     67       8.0840     -0.00000
     68       8.1493     -0.00000
     69       8.2459     -0.00000
     70       8.4401     -0.00000
     71       8.6296      0.00000
     72       8.6843      0.00000
     73       8.8648      0.00000
     74       9.0516      0.00000
     75       9.2088      0.00000
     76       9.2952      0.00000
     77       9.3934      0.00000
     78       9.4935      0.00000
     79       9.6120      0.00000
     80       9.7469      0.00000
     81       9.8492      0.00000
     82       9.9471      0.00000
     83      10.1179      0.00000
     84      10.1666      0.00000
     85      10.2270      0.00000
     86      10.3216      0.00000
     87      10.3778      0.00000
     88      10.6262      0.00000
     89      10.6890      0.00000
     90      10.7859      0.00000
     91      10.8888      0.00000
     92      10.9869      0.00000
     93      11.1126      0.00000
     94      11.1817      0.00000
     95      11.2681      0.00000
     96      11.4857      0.00000
     97      11.5838      0.00000
     98      11.8039      0.00000
     99      11.9382      0.00000
    100      11.9736      0.00000
    101      12.1544      0.00000
    102      12.3366      0.00000
    103      12.5993      0.00000
    104      12.6457      0.00000
    105      13.2434      0.00000
    106      15.0164      0.00000
    107      15.1973      0.00000
    108      15.5829      0.00000
    109      16.1992      0.00000
    110      16.2298      0.00000
    111      16.6460      0.00000
    112      16.8772      0.00000
    113      16.9166      0.00000
    114      17.5857      0.00000
    115      17.8402      0.00000
    116      18.0305      0.00000
    117      18.1515      0.00000
    118      18.3395      0.00000
    119      18.9535      0.00000
    120      19.0230      0.00000
    121      19.2503      0.00000
    122      19.5846      0.00000
    123      19.7078      0.00000
    124      19.9528      0.00000
    125      20.0010      0.00000
    126      20.2444      0.00000
    127      20.3297      0.00000
    128      20.4265      0.00000
    129      20.4742      0.00000
    130      20.7092      0.00000
    131      20.7695      0.00000
    132      20.8918      0.00000
    133      21.0520      0.00000
    134      21.3796      0.00000
    135      21.8296      0.00000
    136      21.8894      0.00000
    137      22.1531      0.00000
    138      22.2859      0.00000
    139      22.4581      0.00000
    140      22.6339      0.00000
    141      22.7871      0.00000
    142      22.9016      0.00000
    143      23.0073      0.00000
    144      23.1865      0.00000
    145      23.3815      0.00000
    146      23.4913      0.00000
    147      23.7602      0.00000
    148      24.1216      0.00000
    149      24.2569      0.00000
    150      24.3697      0.00000
    151      24.6259      0.00000
    152      24.7646      0.00000
    153      24.8252      0.00000
    154      25.3933      0.00000
    155      25.5425      0.00000
    156      25.6510      0.00000
    157      25.7079      0.00000
    158      25.9247      0.00000
    159      26.0998      0.00000
    160      26.3305      0.00000
    161      26.4651      0.00000
    162      26.6779      0.00000
    163      26.8874      0.00000
    164      27.1075      0.00000
    165      27.3306      0.00000
    166      27.5675      0.00000
    167      27.7108      0.00000
    168      27.8730      0.00000
    169      27.9288      0.00000
    170      28.3992      0.00000
    171      28.5759      0.00000
    172      28.7471      0.00000
    173      28.9124      0.00000
    174      29.1250      0.00000
    175      29.4073      0.00000
    176      29.4879      0.00000
    177      29.7899      0.00000
    178      29.9300      0.00000
    179      29.9758      0.00000
    180      30.3268      0.00000
    181      30.5179      0.00000
    182      30.5785      0.00000
    183      30.8769      0.00000
    184      31.0087      0.00000
    185      31.1905      0.00000
    186      31.2753      0.00000
    187      31.4332      0.00000
    188      31.7270      0.00000
    189      32.0194      0.00000
    190      32.2101      0.00000
    191      32.3368      0.00000
    192      32.5372      0.00000
    193      32.7971      0.00000
    194      32.8596      0.00000
    195      32.9489      0.00000
    196      33.1520      0.00000
    197      33.3358      0.00000
    198      33.4039      0.00000
    199      33.5527      0.00000
    200      33.7042      0.00000
    201      33.8638      0.00000
    202      34.0139      0.00000
    203      34.1352      0.00000
    204      34.2054      0.00000
    205      34.3382      0.00000
    206      34.3530      0.00000
    207      34.5105      0.00000
    208      34.6340      0.00000
    209      34.8045      0.00000
    210      34.9705      0.00000
    211      35.1106      0.00000
    212      35.1401      0.00000
    213      35.4201      0.00000
    214      35.5262      0.00000
    215      35.6563      0.00000
    216      35.7434      0.00000
    217      35.9360      0.00000
    218      35.9734      0.00000
    219      36.1927      0.00000
    220      36.5375      0.00000
    221      36.5908      0.00000
    222      36.7329      0.00000
    223      37.0224      0.00000
    224      37.0873      0.00000
    225      37.1207      0.00000
    226      37.4380      0.00000
    227      37.5122      0.00000
    228      37.7860      0.00000
    229      37.8556      0.00000
    230      37.9651      0.00000
    231      38.0597      0.00000
    232      38.1771      0.00000
    233      38.2869      0.00000
    234      38.5408      0.00000
    235      38.6630      0.00000
    236      38.8356      0.00000
    237      38.9500      0.00000
    238      39.0726      0.00000
    239      39.1111      0.00000
    240      39.2901      0.00000
    241      39.3290      0.00000
    242      39.4899      0.00000
    243      39.5710      0.00000
    244      39.7507      0.00000
    245      39.8176      0.00000
    246      39.8766      0.00000
    247      40.2174      0.00000
    248      40.4224      0.00000
    249      40.5927      0.00000
    250      40.6989      0.00000
    251      40.8944      0.00000
    252      41.0168      0.00000
    253      41.0267      0.00000
    254      41.1843      0.00000
    255      41.2277      0.00000
    256      41.4810      0.00000
    257      41.5339      0.00000
    258      41.6619      0.00000
    259      41.6883      0.00000
    260      41.7261      0.00000
    261      41.7445      0.00000
    262      41.7661      0.00000
    263      41.7762      0.00000
    264      41.8272      0.00000
    265      41.8653      0.00000
    266      41.8811      0.00000
    267      41.9230      0.00000
    268      41.9323      0.00000
    269      41.9491      0.00000
    270      41.9918      0.00000
    271      41.9934      0.00000
    272      42.0166      0.00000
    273      42.0306      0.00000
    274      42.0673      0.00000
    275      42.0803      0.00000
    276      42.1078      0.00000
    277      42.1121      0.00000
    278      42.1800      0.00000
    279      42.2161      0.00000
    280      42.2418      0.00000
    281      42.2627      0.00000
    282      42.3276      0.00000
    283      42.3408      0.00000
    284      42.4001      0.00000
    285      42.4095      0.00000
    286      42.4753      0.00000
    287      42.5125      0.00000
    288      42.5280      0.00000
    289      42.6116      0.00000
    290      42.6465      0.00000
    291      42.8016      0.00000
    292      42.9339      0.00000
    293      43.0114      0.00000
    294      43.1584      0.00000
    295      43.3361      0.00000
    296      43.6867      0.00000
    297      43.7139      0.00000
    298      44.0885      0.00000
    299      44.2152      0.00000
    300      44.2914      0.00000
    301      44.4045      0.00000
    302      44.6340      0.00000
    303      44.7434      0.00000
    304      44.8818      0.00000
    305      45.1770      0.00000
    306      45.2527      0.00000
    307      45.4596      0.00000
    308      45.6310      0.00000
    309      45.8242      0.00000
    310      45.8880      0.00000
    311      46.0642      0.00000
    312      46.1415      0.00000
    313      46.3023      0.00000
    314      46.4331      0.00000
    315      46.4585      0.00000
    316      46.5259      0.00000
    317      46.6381      0.00000
    318      46.8817      0.00000
    319      47.0381      0.00000
    320      47.1323      0.00000
    321      47.2566      0.00000
    322      47.2779      0.00000
    323      47.3605      0.00000
    324      47.3873      0.00000
    325      47.4734      0.00000
    326      47.5119      0.00000
    327      47.6160      0.00000
    328      47.6731      0.00000
    329      47.7080      0.00000
    330      47.7388      0.00000
    331      47.8348      0.00000
    332      47.9293      0.00000
    333      47.9605      0.00000
    334      48.0315      0.00000
    335      48.1491      0.00000
    336      48.1998      0.00000
    337      48.2999      0.00000
    338      48.4324      0.00000
    339      48.5893      0.00000
    340      48.7853      0.00000
    341      48.9570      0.00000
    342      49.1768      0.00000
    343      49.2690      0.00000
    344      49.3199      0.00000
    345      49.5494      0.00000
    346      49.8492      0.00000
    347      49.9889      0.00000
    348      50.0752      0.00000
    349      50.1999      0.00000
    350      50.2316      0.00000
    351      50.3766      0.00000
    352      50.5090      0.00000
    353      50.8184      0.00000
    354      50.9590      0.00000
    355      51.0748      0.00000
    356      51.2185      0.00000
    357      51.3801      0.00000
    358      51.5137      0.00000
    359      51.7260      0.00000
    360      51.7816      0.00000
    361      51.8482      0.00000
    362      52.0311      0.00000
    363      52.3501      0.00000
    364      52.4728      0.00000
    365      52.7541      0.00000
    366      52.8239      0.00000
    367      52.8765      0.00000
    368      52.9464      0.00000
    369      53.1301      0.00000
    370      53.1846      0.00000
    371      53.4724      0.00000
    372      53.5378      0.00000
    373      53.6008      0.00000
    374      53.7654      0.00000
    375      53.9218      0.00000
    376      54.1025      0.00000
    377      54.1351      0.00000
    378      54.4031      0.00000
    379      54.4786      0.00000
    380      54.6670      0.00000
    381      54.8676      0.00000
    382      54.9133      0.00000
    383      55.0108      0.00000
    384      55.1670      0.00000
    385      55.2807      0.00000
    386      55.4557      0.00000
    387      55.5886      0.00000
    388      55.6320      0.00000
    389      55.8883      0.00000
    390      56.0881      0.00000
    391      56.1509      0.00000
    392      56.3109      0.00000
    393      56.5635      0.00000
    394      56.6739      0.00000
    395      56.7231      0.00000
    396      56.7992      0.00000
    397      56.8772      0.00000
    398      57.0710      0.00000
    399      57.1350      0.00000
    400      57.3451      0.00000
    401      57.4412      0.00000
    402      57.5755      0.00000
    403      57.8314      0.00000
    404      57.8659      0.00000
    405      58.0147      0.00000
    406      58.1784      0.00000
    407      58.2590      0.00000
    408      58.3153      0.00000
    409      58.3482      0.00000
    410      58.4982      0.00000
    411      58.6759      0.00000
    412      58.8483      0.00000
    413      58.9758      0.00000
    414      59.1458      0.00000
    415      59.3393      0.00000
    416      59.5285      0.00000
    417      59.6953      0.00000
    418      59.7948      0.00000
    419      59.8482      0.00000
    420      59.9968      0.00000
    421      60.1175      0.00000
    422      60.2764      0.00000
    423      60.4072      0.00000
    424      60.4592      0.00000
    425      60.6001      0.00000
    426      60.7191      0.00000
    427      60.9533      0.00000
    428      60.9987      0.00000
    429      61.1382      0.00000
    430      61.3492      0.00000
    431      61.4426      0.00000
    432      61.6193      0.00000
    433      61.7379      0.00000
    434      61.7943      0.00000
    435      61.8184      0.00000
    436      62.1035      0.00000
    437      62.3259      0.00000
    438      62.4058      0.00000
    439      62.5958      0.00000
    440      62.7134      0.00000
    441      62.7556      0.00000
    442      63.0056      0.00000
    443      63.1546      0.00000
    444      63.2855      0.00000
    445      63.4236      0.00000
    446      63.4862      0.00000
    447      63.6940      0.00000
    448      63.8461      0.00000
    449      63.8927      0.00000
    450      63.9213      0.00000
    451      64.1105      0.00000
    452      64.3112      0.00000
    453      64.3934      0.00000
    454      64.5289      0.00000
    455      64.6020      0.00000
    456      64.7287      0.00000
    457      64.8387      0.00000
    458      64.8832      0.00000
    459      64.9085      0.00000
    460      65.0042      0.00000
    461      65.2166      0.00000
    462      65.3523      0.00000
    463      65.4866      0.00000
    464      65.5498      0.00000
    465      65.8439      0.00000
    466      65.9999      0.00000
    467      66.0763      0.00000
    468      66.3417      0.00000
    469      66.4908      0.00000
    470      66.5273      0.00000
    471      66.7577      0.00000
    472      66.8410      0.00000
    473      67.1623      0.00000
    474      67.2250      0.00000
    475      67.3461      0.00000
    476      67.5583      0.00000
    477      67.8083      0.00000
    478      68.1088      0.00000
    479      68.3998      0.00000
    480      68.5188      0.00000
    481      68.6079      0.00000
    482      68.7786      0.00000
    483      68.9666      0.00000
    484      69.2891      0.00000
    485      69.4940      0.00000
    486      69.5954      0.00000
    487      69.9303      0.00000
    488      70.1668      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
 -7.291   0.033   0.021  -0.013   0.005  -7.515   0.033   0.021
  0.033  -7.279   0.002  -0.028   0.009   0.033  -7.504   0.002
  0.021   0.002  -7.274   0.012  -0.005   0.021   0.002  -7.499
 -0.013  -0.028   0.012  -7.260   0.022  -0.013  -0.027   0.012
  0.005   0.009  -0.005   0.022  -7.296   0.005   0.009  -0.004
 -7.515   0.033   0.021  -0.013   0.005  -7.729   0.032   0.021
  0.033  -7.504   0.002  -0.027   0.009   0.032  -7.718   0.002
  0.021   0.002  -7.499   0.012  -0.004   0.021   0.002  -7.713
 -0.013  -0.027   0.012  -7.485   0.022  -0.013  -0.027   0.011
  0.005   0.009  -0.004   0.022  -7.521   0.005   0.009  -0.004
  0.020   0.008  -0.008  -0.019  -0.008   0.020   0.008  -0.008
  0.040   0.015  -0.017  -0.037  -0.016   0.040   0.016  -0.017
  0.008   0.020  -0.028   0.003  -0.055   0.009   0.020  -0.029
  0.003   0.049   0.013   0.002  -0.004   0.003   0.049   0.013
  0.043   0.003  -0.004   0.012   0.001   0.043   0.003  -0.004
  0.012   0.026  -0.037   0.004  -0.072   0.013   0.027  -0.038
  0.004   0.065   0.018   0.005  -0.005   0.004   0.065   0.019
  0.057   0.004  -0.006   0.017   0.003   0.058   0.004  -0.006
 total augmentation occupancy for first ion, spin component:           1
  1.953  -0.221  -0.068   0.219   0.401  -3.031   0.310   0.151  -0.345  -0.484  -0.045  -0.017   0.004  -0.015  -0.102  -0.003
 -0.221   2.309   0.465   0.208  -0.075   0.320  -3.320  -0.535  -0.349   0.070  -0.126  -0.000   0.050  -0.081  -0.004  -0.014
 -0.068   0.465   1.707   0.079   0.085   0.166  -0.543  -2.534  -0.122  -0.243  -0.044   0.019  -0.020  -0.058   0.013   0.013
  0.219   0.208   0.079   1.650   0.148  -0.341  -0.331  -0.117  -2.525  -0.172  -0.095   0.008  -0.048  -0.038   0.027   0.001
  0.401  -0.075   0.085   0.148   1.707  -0.497   0.070  -0.232  -0.161  -2.642   0.072   0.014   0.015   0.006  -0.105   0.018
 -3.031   0.320   0.166  -0.341  -0.497   5.010  -0.220  -0.319   0.421   0.545   0.080   0.043   0.000   0.004   0.109   0.009
  0.310  -3.320  -0.543  -0.331   0.070  -0.220   5.245   0.677   0.331  -0.135   0.238   0.019  -0.028   0.085   0.022   0.021
  0.151  -0.535  -2.534  -0.117  -0.232  -0.319   0.677   4.258   0.096   0.506   0.032  -0.030   0.018   0.085  -0.028  -0.022
 -0.345  -0.349  -0.122  -2.525  -0.161   0.421   0.331   0.096   4.382   0.158   0.090  -0.033   0.045   0.059  -0.081  -0.000
 -0.484   0.070  -0.243  -0.172  -2.642   0.545  -0.135   0.506   0.158   4.479  -0.183  -0.029  -0.031  -0.032   0.137  -0.035
 -0.045  -0.126  -0.044  -0.095   0.072   0.080   0.238   0.032   0.090  -0.183   1.971  -0.074   0.014   0.033   0.049   0.011
 -0.017  -0.000   0.019   0.008   0.014   0.043   0.019  -0.030  -0.033  -0.029  -0.074   0.006   0.001   0.001   0.000   0.000
  0.004   0.050  -0.020  -0.048   0.015   0.000  -0.028   0.018   0.045  -0.031   0.014   0.001   0.301   0.001   0.020  -0.030
 -0.015  -0.081  -0.058  -0.038   0.006   0.004   0.085   0.085   0.059  -0.032   0.033   0.001   0.001   0.293   0.018   0.002
 -0.102  -0.004   0.013   0.027  -0.105   0.109   0.022  -0.028  -0.081   0.137   0.049   0.000   0.020   0.018   0.267  -0.001
 -0.003  -0.014   0.013   0.001   0.018   0.009   0.021  -0.022  -0.000  -0.035   0.011   0.000  -0.030   0.002  -0.001   0.004
  0.001  -0.003   0.005   0.001   0.002   0.004   0.016  -0.004  -0.007  -0.002   0.003   0.000   0.002  -0.032  -0.002  -0.000
 -0.000  -0.001  -0.001  -0.007   0.013   0.010   0.002  -0.000   0.016  -0.019  -0.004   0.000  -0.001  -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
 -----------------------------------------------------------------------------------------------
   0.243E+02 0.516E+02 0.737E+02   -.241E+02 -.544E+02 -.747E+02   -.125E+01 0.112E+01 -.101E+00   -.298E-02 -.223E-03 0.286E-02
   0.286E+02 -.607E+02 0.411E+02   -.281E+02 0.628E+02 -.420E+02   -.953E+00 -.482E+00 0.232E+01   -.429E-02 0.385E-02 0.281E-02
   -.524E+02 -.133E+02 -.190E+02   0.517E+02 0.136E+02 0.200E+02   0.161E+01 0.141E+01 0.594E-01   0.168E-02 -.404E-02 0.317E-05
   0.408E+02 0.228E+01 -.556E+02   -.374E+02 -.340E+00 0.550E+02   -.283E+01 -.131E+01 -.384E+00   -.156E-04 -.167E-02 -.837E-03
   0.579E+02 -.239E+02 0.880E+02   -.561E+02 0.200E+02 -.860E+02   -.921E+00 0.158E+01 -.222E+00   0.557E-02 -.388E-02 0.391E-02
   0.282E+02 0.571E+02 -.118E+03   -.292E+02 -.580E+02 0.119E+03   0.994E+00 0.885E+00 -.750E+00   0.721E-02 0.806E-03 0.407E-02
   -.644E+02 -.504E+02 0.653E+01   0.652E+02 0.510E+02 -.404E+01   -.700E+00 -.177E+01 -.132E+01   0.892E-02 0.721E-02 0.168E-02
   -.276E+02 0.445E+02 -.919E+02   0.261E+02 -.445E+02 0.934E+02   0.310E+00 0.491E+00 -.834E+00   -.502E-02 0.443E-02 -.297E-02
   -.403E+02 -.251E+02 0.400E+02   0.403E+02 0.263E+02 -.405E+02   0.125E+01 -.518E-04 -.129E+01   -.230E-02 -.272E-02 0.226E-02
   0.456E+02 0.959E+00 0.112E+02   -.457E+02 -.158E+00 -.123E+02   -.111E+01 0.120E+01 -.170E+00   -.106E-02 -.293E-02 -.996E-03
   0.200E+02 -.180E+02 -.718E+01   -.193E+02 0.183E+02 0.751E+01   -.641E+00 -.181E+00 0.106E+00   -.261E-02 0.204E-02 -.132E-02
   -.336E+02 -.541E+01 -.368E+02   0.330E+02 0.491E+01 0.382E+02   0.676E+00 -.446E+00 -.102E+01   -.151E-02 -.125E-02 -.220E-02
   -.150E+02 0.310E+02 -.159E+02   0.151E+02 -.314E+02 0.169E+02   0.495E+00 -.706E+00 -.105E+01   0.182E-02 -.262E-02 -.300E-02
   0.805E+01 -.177E+02 -.127E+02   -.992E+01 0.180E+02 0.134E+02   0.916E-01 -.537E+00 -.887E+00   0.216E-02 0.113E-02 -.178E-02
   0.239E+02 0.311E+02 0.761E+02   -.254E+02 -.311E+02 -.772E+02   0.386E+00 0.400E+00 -.329E+00   0.218E-02 0.258E-02 0.118E-02
   -.434E+02 -.557E+01 0.252E+02   0.437E+02 0.502E+01 -.262E+02   0.210E+01 -.227E+00 0.125E+01   0.142E-02 0.417E-02 0.598E-03
 -----------------------------------------------------------------------------------------------
   0.479E+00 -.143E+01 0.463E+01   0.213E-13 0.711E-14 0.284E-13   -.497E+00 0.141E+01 -.463E+01   0.112E-01 0.688E-02 0.626E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16656      2.39155      0.92634        -1.078450     -1.761983     -1.116341
      1.78785      4.50820      1.55239        -0.431989      1.556543      1.427467
      4.98313      1.07259      2.15207         0.866121      1.658145      1.019729
      2.32220      0.24538      2.65952         0.563787      0.624019     -0.989949
      3.46653      0.23600      0.29106         0.932324     -2.314261      1.802315
      3.40537      3.00056      2.90357         0.018537      0.044897     -0.123495
      5.04553      4.76195      1.80872         0.104446     -1.165579      1.173997
      0.32743      3.15245      3.32017        -1.285253      0.516251      0.639835
      0.20359      0.03840      0.45002         1.226493      1.252660     -1.755875
      2.45881      1.56754      5.02945        -1.194290      1.996813     -1.282477
      2.08676      4.76205      4.97471         0.088072      0.122990      0.429014
      0.20399      0.03012      3.72095         0.149409     -0.943674      0.380263
      5.53090      1.84415      5.26279         0.552122     -1.095957     -0.079618
      4.48364      5.64217      4.43131        -1.779271     -0.172376     -0.259540
      3.75102      3.39575      0.05192        -1.155914      0.443195     -1.475009
      6.11587      4.25840      5.84655         2.416553     -0.768078      0.212621
 -----------------------------------------------------------------------------------
    total drift:                               -0.007302     -0.006394      0.002937


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.30283012 eV

  energy  without entropy=     -176.30733181  energy(sigma->0) =     -176.30433068
 
 d Force =-0.2627542E-01[-0.352E-01,-0.174E-01]  d Energy =-0.2617283E-01-0.103E-03
 d Force =-0.8093736E+00[-0.941E+00,-0.678E+00]  d Ewald  =-0.8092756E+00-0.980E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.302830  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.557810 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.010
     LOOP+:  cpu time    3.48: real time    3.51


----------------------------------------- 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    1.32
       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    1.35: real time    1.36

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.2590409E-01  (-0.1134139E-03)
 number of electron     111.9999927 magnetization 
 augmentation part       25.2654905 magnetization 

 Broyden mixing:
  rms(total) = 0.35083E-02    rms(broyden)= 0.35051E-02
  rms(prec ) = 0.36576E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6546.14760251
  -Hartree energ DENC   =      -932.48440659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.26572670
  PAW double counting   =     15347.98994612   -14495.25470465
  entropy T*S    EENTRO =         0.00449686
  eigenvalues    EBANDS =      -259.45005971
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.27692672 eV

  energy without entropy =     -176.28142358  energy(sigma->0) =     -176.27842568


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




----------------------------------------- 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) :-0.5502835E-03  (-0.5933932E-03)
 number of electron     111.9999927 magnetization 
 augmentation part       25.2657029 magnetization 

 Broyden mixing:
  rms(total) = 0.24043E-02    rms(broyden)= 0.24025E-02
  rms(prec ) = 0.26939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4354
  1.4354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6546.14760251
  -Hartree energ DENC   =      -932.47618679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.26592506
  PAW double counting   =     15347.14425318   -14494.40895995
  entropy T*S    EENTRO =         0.00449882
  eigenvalues    EBANDS =      -259.45868515
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.27747701 eV

  energy without entropy =     -176.28197583  energy(sigma->0) =     -176.27897661


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




----------------------------------------- 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  :   887
 total energy-change (2. order) : 0.5744435E-05  (-0.1156211E-04)
 number of electron     111.9999927 magnetization 
 augmentation part       25.2657029 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6546.14760251
  -Hartree energ DENC   =      -932.48460185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.26569156
  PAW double counting   =     15346.66575155   -14493.92998328
  entropy T*S    EENTRO =         0.00449686
  eigenvalues    EBANDS =      -259.45097092
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.27747126 eV

  energy without entropy =     -176.28196812  energy(sigma->0) =     -176.27897022


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




 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 -36.7205       2 -36.6622       3 -36.5033       4 -36.2790       5 -34.0347
       6 -33.8918       7 -33.8010       8 -33.9187       9 -34.6076      10 -35.0690
      11 -34.7406      12 -34.3784      13 -38.6338      14 -38.7239      15 -38.7381
      16 -38.3551
 
 
 
 E-fermi :   6.6260     XC(G=0): -12.6450     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7031      2.00000
      2     -24.6117      2.00000
      3     -24.4409      2.00000
      4     -24.4320      2.00000
      5     -24.3589      2.00000
      6     -24.3377      2.00000
      7     -24.3030      2.00000
      8     -24.2304      2.00000
      9     -24.1950      2.00000
     10     -24.1210      2.00000
     11     -23.9125      2.00000
     12     -23.7433      2.00000
     13      -1.4319      2.00000
     14       1.2176      2.00000
     15       1.3333      2.00000
     16       1.4974      2.00000
     17       1.8053      2.00000
     18       1.8569      2.00000
     19       2.0123      2.00000
     20       2.0522      2.00000
     21       2.2173      2.00000
     22       2.3401      2.00000
     23       2.4684      2.00000
     24       2.5957      2.00000
     25       2.6579      2.00000
     26       2.9114      2.00000
     27       2.9611      2.00000
     28       3.1400      2.00000
     29       3.2336      2.00000
     30       3.2672      2.00000
     31       3.3125      2.00000
     32       3.5092      2.00000
     33       3.5422      2.00000
     34       3.6396      2.00000
     35       3.7583      2.00000
     36       3.8847      2.00000
     37       3.9908      2.00000
     38       4.1063      2.00000
     39       4.2508      2.00000
     40       4.4331      2.00000
     41       4.4820      2.00000
     42       4.5510      2.00000
     43       4.6825      2.00000
     44       4.7749      2.00000
     45       4.8763      2.00000
     46       4.9360      2.00000
     47       5.1539      2.00000
     48       5.2466      2.00000
     49       5.4130      2.00000
     50       5.4655      2.00000
     51       5.6321      2.00000
     52       5.7477      2.00000
     53       5.7594      2.00000
     54       6.0080      2.00000
     55       6.0833      2.00000
     56       6.2888      2.00000
     57       6.6913      0.00000
     58       6.9443     -0.00000
     59       7.1645     -0.00000
     60       7.2991     -0.00000
     61       7.4748     -0.00000
     62       7.5076     -0.00000
     63       7.6138     -0.00000
     64       7.6802     -0.00000
     65       7.7334     -0.00000
     66       7.9671     -0.00000
     67       8.0917     -0.00000
     68       8.1510     -0.00000
     69       8.2427     -0.00000
     70       8.4480     -0.00000
     71       8.6257     -0.00000
     72       8.6792     -0.00000
     73       8.8553      0.00000
     74       9.0593      0.00000
     75       9.2056      0.00000
     76       9.2952      0.00000
     77       9.3934      0.00000
     78       9.4935      0.00000
     79       9.6055      0.00000
     80       9.7494      0.00000
     81       9.8559      0.00000
     82       9.9413      0.00000
     83      10.1190      0.00000
     84      10.1587      0.00000
     85      10.2271      0.00000
     86      10.3240      0.00000
     87      10.3706      0.00000
     88      10.6208      0.00000
     89      10.6835      0.00000
     90      10.8011      0.00000
     91      10.8912      0.00000
     92      10.9919      0.00000
     93      11.1136      0.00000
     94      11.1925      0.00000
     95      11.2723      0.00000
     96      11.4772      0.00000
     97      11.5856      0.00000
     98      11.8027      0.00000
     99      11.9402      0.00000
    100      11.9774      0.00000
    101      12.1578      0.00000
    102      12.3367      0.00000
    103      12.5975      0.00000
    104      12.6447      0.00000
    105      13.2448      0.00000
    106      14.9981      0.00000
    107      15.2022      0.00000
    108      15.5818      0.00000
    109      16.2007      0.00000
    110      16.2331      0.00000
    111      16.6610      0.00000
    112      16.8684      0.00000
    113      16.9166      0.00000
    114      17.5964      0.00000
    115      17.8426      0.00000
    116      18.0226      0.00000
    117      18.1443      0.00000
    118      18.3548      0.00000
    119      18.9474      0.00000
    120      19.0237      0.00000
    121      19.2478      0.00000
    122      19.5897      0.00000
    123      19.7084      0.00000
    124      19.9531      0.00000
    125      20.0094      0.00000
    126      20.2439      0.00000
    127      20.3291      0.00000
    128      20.4351      0.00000
    129      20.4720      0.00000
    130      20.7277      0.00000
    131      20.7749      0.00000
    132      20.8683      0.00000
    133      21.0596      0.00000
    134      21.3852      0.00000
    135      21.8216      0.00000
    136      21.9028      0.00000
    137      22.1692      0.00000
    138      22.2989      0.00000
    139      22.4514      0.00000
    140      22.6273      0.00000
    141      22.8014      0.00000
    142      22.8966      0.00000
    143      23.0156      0.00000
    144      23.1814      0.00000
    145      23.3921      0.00000
    146      23.5083      0.00000
    147      23.7604      0.00000
    148      24.1152      0.00000
    149      24.2593      0.00000
    150      24.3831      0.00000
    151      24.6303      0.00000
    152      24.7724      0.00000
    153      24.8370      0.00000
    154      25.3931      0.00000
    155      25.5579      0.00000
    156      25.6557      0.00000
    157      25.6966      0.00000
    158      25.9308      0.00000
    159      26.0982      0.00000
    160      26.3340      0.00000
    161      26.4798      0.00000
    162      26.6685      0.00000
    163      26.8749      0.00000
    164      27.1124      0.00000
    165      27.3512      0.00000
    166      27.5346      0.00000
    167      27.7130      0.00000
    168      27.8763      0.00000
    169      27.9378      0.00000
    170      28.3835      0.00000
    171      28.5887      0.00000
    172      28.7421      0.00000
    173      28.9158      0.00000
    174      29.1317      0.00000
    175      29.4101      0.00000
    176      29.4791      0.00000
    177      29.7735      0.00000
    178      29.9265      0.00000
    179      29.9848      0.00000
    180      30.3218      0.00000
    181      30.5266      0.00000
    182      30.5961      0.00000
    183      30.8520      0.00000
    184      31.0061      0.00000
    185      31.1827      0.00000
    186      31.2826      0.00000
    187      31.4185      0.00000
    188      31.7333      0.00000
    189      32.0286      0.00000
    190      32.1931      0.00000
    191      32.3298      0.00000
    192      32.5415      0.00000
    193      32.7902      0.00000
    194      32.8525      0.00000
    195      32.9666      0.00000
    196      33.1508      0.00000
    197      33.3357      0.00000
    198      33.4109      0.00000
    199      33.5649      0.00000
    200      33.6949      0.00000
    201      33.8648      0.00000
    202      34.0309      0.00000
    203      34.1336      0.00000
    204      34.2107      0.00000
    205      34.3150      0.00000
    206      34.3574      0.00000
    207      34.5018      0.00000
    208      34.6224      0.00000
    209      34.8032      0.00000
    210      34.9635      0.00000
    211      35.1157      0.00000
    212      35.1359      0.00000
    213      35.4159      0.00000
    214      35.5259      0.00000
    215      35.6429      0.00000
    216      35.7468      0.00000
    217      35.9283      0.00000
    218      35.9761      0.00000
    219      36.1722      0.00000
    220      36.5174      0.00000
    221      36.5897      0.00000
    222      36.7283      0.00000
    223      37.0252      0.00000
    224      37.1118      0.00000
    225      37.1420      0.00000
    226      37.4342      0.00000
    227      37.5065      0.00000
    228      37.7865      0.00000
    229      37.8549      0.00000
    230      37.9763      0.00000
    231      38.0573      0.00000
    232      38.1902      0.00000
    233      38.2962      0.00000
    234      38.5364      0.00000
    235      38.6701      0.00000
    236      38.8317      0.00000
    237      38.9622      0.00000
    238      39.0853      0.00000
    239      39.1138      0.00000
    240      39.3041      0.00000
    241      39.3202      0.00000
    242      39.4851      0.00000
    243      39.5820      0.00000
    244      39.7558      0.00000
    245      39.8427      0.00000
    246      39.8735      0.00000
    247      40.2117      0.00000
    248      40.4155      0.00000
    249      40.5992      0.00000
    250      40.7157      0.00000
    251      40.8944      0.00000
    252      41.0044      0.00000
    253      41.0291      0.00000
    254      41.1854      0.00000
    255      41.2304      0.00000
    256      41.4826      0.00000
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    260      41.7296      0.00000
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    262      41.7644      0.00000
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    272      42.0182      0.00000
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    274      42.0666      0.00000
    275      42.0859      0.00000
    276      42.1097      0.00000
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    279      42.2187      0.00000
    280      42.2463      0.00000
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    282      42.3307      0.00000
    283      42.3479      0.00000
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    311      46.0651      0.00000
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    447      63.6786      0.00000
    448      63.8356      0.00000
    449      63.8959      0.00000
    450      63.9208      0.00000
    451      64.1066      0.00000
    452      64.3128      0.00000
    453      64.3991      0.00000
    454      64.5252      0.00000
    455      64.5846      0.00000
    456      64.7123      0.00000
    457      64.8443      0.00000
    458      64.8766      0.00000
    459      64.9108      0.00000
    460      65.0256      0.00000
    461      65.2161      0.00000
    462      65.3616      0.00000
    463      65.4896      0.00000
    464      65.5664      0.00000
    465      65.8592      0.00000
    466      65.9961      0.00000
    467      66.0872      0.00000
    468      66.3425      0.00000
    469      66.4944      0.00000
    470      66.5342      0.00000
    471      66.7565      0.00000
    472      66.8394      0.00000
    473      67.1589      0.00000
    474      67.2280      0.00000
    475      67.3488      0.00000
    476      67.5667      0.00000
    477      67.8215      0.00000
    478      68.1312      0.00000
    479      68.3990      0.00000
    480      68.5062      0.00000
    481      68.5780      0.00000
    482      68.7662      0.00000
    483      68.9859      0.00000
    484      69.1592      0.00000
    485      69.2424      0.00000
    486      69.6102      0.00000
    487      69.8270      0.00000
    488      69.9661      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
 -7.290   0.033   0.022  -0.013   0.006  -7.514   0.032   0.021
  0.033  -7.278   0.003  -0.028   0.009   0.032  -7.503   0.003
  0.022   0.003  -7.273   0.012  -0.005   0.021   0.003  -7.498
 -0.013  -0.028   0.012  -7.258   0.022  -0.013  -0.028   0.012
  0.006   0.009  -0.005   0.022  -7.295   0.005   0.009  -0.005
 -7.514   0.032   0.021  -0.013   0.005  -7.728   0.032   0.021
  0.032  -7.503   0.003  -0.028   0.009   0.032  -7.717   0.003
  0.021   0.003  -7.498   0.012  -0.005   0.021   0.003  -7.712
 -0.013  -0.028   0.012  -7.483   0.021  -0.012  -0.028   0.011
  0.005   0.009  -0.005   0.021  -7.520   0.005   0.008  -0.005
  0.020   0.008  -0.009  -0.018  -0.009   0.020   0.008  -0.009
  0.041   0.015  -0.017  -0.037  -0.017   0.041   0.015  -0.017
  0.010   0.019  -0.029   0.004  -0.055   0.011   0.020  -0.029
  0.004   0.049   0.011   0.004  -0.005   0.004   0.049   0.011
  0.043   0.004  -0.005   0.010   0.003   0.043   0.004  -0.005
  0.015   0.025  -0.038   0.004  -0.073   0.015   0.026  -0.038
  0.004   0.064   0.016   0.008  -0.005   0.005   0.065   0.016
  0.057   0.004  -0.007   0.015   0.006   0.058   0.005  -0.008
 total augmentation occupancy for first ion, spin component:           1
  1.980  -0.219  -0.078   0.222   0.409  -3.065   0.309   0.164  -0.349  -0.494  -0.054  -0.017   0.002  -0.014  -0.103  -0.004
 -0.219   2.313   0.464   0.220  -0.070   0.319  -3.324  -0.538  -0.365   0.065  -0.128  -0.000   0.057  -0.081  -0.003  -0.015
 -0.078   0.464   1.713   0.090   0.077   0.179  -0.546  -2.545  -0.130  -0.230  -0.044   0.019  -0.022  -0.057   0.016   0.013
  0.222   0.220   0.090   1.661   0.152  -0.345  -0.347  -0.125  -2.539  -0.178  -0.100   0.008  -0.047  -0.042   0.031   0.001
  0.409  -0.070   0.077   0.152   1.722  -0.507   0.066  -0.219  -0.168  -2.663   0.060   0.015   0.012   0.005  -0.110   0.019
 -3.065   0.319   0.179  -0.345  -0.507   5.049  -0.221  -0.335   0.427   0.558   0.091   0.044   0.003   0.002   0.111   0.009
  0.309  -3.324  -0.546  -0.347   0.066  -0.221   5.250   0.685   0.350  -0.130   0.240   0.019  -0.034   0.085   0.021   0.022
  0.164  -0.538  -2.545  -0.125  -0.219  -0.335   0.685   4.269   0.103   0.491   0.028  -0.030   0.019   0.083  -0.031  -0.023
 -0.349  -0.365  -0.130  -2.539  -0.168   0.427   0.350   0.103   4.405   0.167   0.091  -0.033   0.044   0.063  -0.086  -0.000
 -0.494   0.065  -0.230  -0.178  -2.663   0.558  -0.130   0.491   0.167   4.507  -0.168  -0.031  -0.028  -0.032   0.143  -0.035
 -0.054  -0.128  -0.044  -0.100   0.060   0.091   0.240   0.028   0.091  -0.168   1.979  -0.074   0.015   0.030   0.051   0.011
 -0.017  -0.000   0.019   0.008   0.015   0.044   0.019  -0.030  -0.033  -0.031  -0.074   0.006   0.001   0.002   0.000   0.000
  0.002   0.057  -0.022  -0.047   0.012   0.003  -0.034   0.019   0.044  -0.028   0.015   0.001   0.300   0.002   0.021  -0.030
 -0.014  -0.081  -0.057  -0.042   0.005   0.002   0.085   0.083   0.063  -0.032   0.030   0.002   0.002   0.294   0.018   0.002
 -0.103  -0.003   0.016   0.031  -0.110   0.111   0.021  -0.031  -0.086   0.143   0.051   0.000   0.021   0.018   0.268  -0.001
 -0.004  -0.015   0.013   0.001   0.019   0.009   0.022  -0.023  -0.000  -0.035   0.011   0.000  -0.030   0.002  -0.001   0.004
  0.001  -0.003   0.005   0.001   0.002   0.004   0.016  -0.004  -0.006  -0.002   0.003   0.000   0.002  -0.032  -0.002  -0.000
 -0.000  -0.001  -0.001  -0.008   0.013   0.010   0.003   0.000   0.016  -0.019  -0.004   0.000  -0.001  -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
 -----------------------------------------------------------------------------------------------
   0.258E+02 0.517E+02 0.723E+02   -.257E+02 -.546E+02 -.732E+02   -.128E+01 0.109E+01 -.331E-01   -.480E-02 0.704E-02 0.807E-02
   0.300E+02 -.621E+02 0.411E+02   -.295E+02 0.643E+02 -.419E+02   -.994E+00 -.491E+00 0.230E+01   -.446E-02 0.109E-02 0.290E-02
   -.531E+02 -.159E+02 -.215E+02   0.523E+02 0.162E+02 0.225E+02   0.161E+01 0.142E+01 0.962E-01   0.423E-02 -.529E-02 0.101E-03
   0.406E+02 0.192E+01 -.559E+02   -.371E+02 -.172E-01 0.552E+02   -.284E+01 -.131E+01 -.358E+00   0.204E-03 -.618E-02 -.428E-02
   0.599E+02 -.248E+02 0.895E+02   -.582E+02 0.210E+02 -.877E+02   -.850E+00 0.152E+01 -.109E+00   0.110E-01 -.143E-01 0.189E-01
   0.254E+02 0.587E+02 -.122E+03   -.263E+02 -.598E+02 0.122E+03   0.970E+00 0.108E+01 -.767E+00   0.666E-02 0.111E-01 -.161E-01
   -.656E+02 -.477E+02 0.399E+01   0.663E+02 0.482E+02 -.138E+01   -.695E+00 -.171E+01 -.132E+01   0.919E-02 0.754E-02 0.257E-03
   -.256E+02 0.456E+02 -.912E+02   0.240E+02 -.457E+02 0.925E+02   0.307E+00 0.427E+00 -.791E+00   -.590E-02 0.112E-01 -.182E-01
   -.415E+02 -.252E+02 0.399E+02   0.415E+02 0.265E+02 -.404E+02   0.132E+01 0.225E-01 -.133E+01   -.448E-02 -.729E-02 0.776E-02
   0.443E+02 0.936E+00 0.122E+02   -.444E+02 -.182E+00 -.133E+02   -.108E+01 0.124E+01 -.203E+00   -.186E-02 0.293E-03 -.219E-02
   0.189E+02 -.177E+02 -.643E+01   -.182E+02 0.180E+02 0.675E+01   -.587E+00 -.245E+00 0.813E-01   -.298E-02 -.112E-03 -.730E-03
   -.332E+02 -.646E+01 -.363E+02   0.326E+02 0.600E+01 0.376E+02   0.685E+00 -.373E+00 -.104E+01   -.469E-02 -.525E-02 -.744E-02
   -.141E+02 0.299E+02 -.140E+02   0.142E+02 -.302E+02 0.150E+02   0.412E+00 -.617E+00 -.113E+01   0.234E-02 0.108E-02 -.137E-02
   0.868E+01 -.170E+02 -.114E+02   -.106E+02 0.174E+02 0.120E+02   0.609E-01 -.622E+00 -.924E+00   0.502E-02 -.517E-02 -.722E-02
   0.223E+02 0.311E+02 0.786E+02   -.237E+02 -.310E+02 -.798E+02   0.498E+00 0.400E+00 -.503E+00   0.370E-02 0.943E-02 0.922E-02
   -.425E+02 -.461E+01 0.254E+02   0.428E+02 0.402E+01 -.264E+02   0.214E+01 -.264E+00 0.134E+01   -.331E-05 0.615E-02 0.632E-02
 -----------------------------------------------------------------------------------------------
   0.319E+00 -.158E+01 0.469E+01   0.711E-13 -.711E-14 -.114E-12   -.336E+00 0.156E+01 -.468E+01   0.132E-01 0.113E-01 -.404E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17007      2.38901      0.91922        -1.214497     -1.797635     -0.978198
      1.78822      4.50101      1.55008        -0.532902      1.706824      1.442648
      4.98657      1.06968      2.14120         0.844095      1.743976      1.144363
      2.32365      0.24437      2.66319         0.606846      0.588913     -1.017197
      3.47120      0.23160      0.29180         0.792770     -2.252436      1.707878
      3.39984      3.00333      2.88948         0.142443      0.009529      0.080608
      5.04505      4.76705      1.80326         0.068375     -1.245939      1.287878
      0.32650      3.15771      3.32420        -1.289541      0.394099      0.523705
      0.20440      0.03606      0.45277         1.342986      1.262721     -1.822464
      2.45613      1.57132      5.03089        -1.152794      1.991137     -1.282436
      2.08486      4.76487      4.97664         0.138581      0.062294      0.395624
      0.20744      0.02667      3.72269         0.136713     -0.834215      0.333466
      5.53707      1.84135      5.26826         0.482927     -0.979839     -0.163073
      4.48776      5.64920      4.43233        -1.893786     -0.245248     -0.325692
      3.74156      3.39061      0.05661        -0.909196      0.437458     -1.631754
      6.11191      4.26127      5.84367         2.432525     -0.849221      0.308648
 -----------------------------------------------------------------------------------
    total drift:                               -0.004456     -0.007581      0.004003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.27747126 eV

  energy  without entropy=     -176.28196812  energy(sigma->0) =     -176.27897022
 
 d Force =-0.2546010E-01[-0.344E-01,-0.165E-01]  d Energy =-0.2535885E-01-0.101E-03
 d Force =-0.9957877E+00[-0.112E+01,-0.867E+00]  d Ewald  =-0.9956969E+00-0.908E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.277471  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.532451 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.010
     LOOP+:  cpu time    3.44: real time    3.46


----------------------------------------- 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    1.31
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.35

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.2494682E-01  (-0.3059343E-03)
 number of electron     111.9999948 magnetization 
 augmentation part       25.2664068 magnetization 

 Broyden mixing:
  rms(total) = 0.21644E-02    rms(broyden)= 0.21561E-02
  rms(prec ) = 0.23724E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6544.99073118
  -Hartree energ DENC   =      -933.57548594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.25423891
  PAW double counting   =     15354.92817779   -14502.21275126
  entropy T*S    EENTRO =         0.00449769
  eigenvalues    EBANDS =      -259.48312885
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.25253019 eV

  energy without entropy =     -176.25702789  energy(sigma->0) =     -176.25402942


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




----------------------------------------- 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    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6846144E-03  (-0.7269164E-03)
 number of electron     111.9999948 magnetization 
 augmentation part       25.2665831 magnetization 

 Broyden mixing:
  rms(total) = 0.15100E-02    rms(broyden)= 0.15053E-02
  rms(prec ) = 0.17982E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8611
  0.8611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6544.99073118
  -Hartree energ DENC   =      -933.57363002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.25424422
  PAW double counting   =     15355.21434610   -14502.49913600
  entropy T*S    EENTRO =         0.00449771
  eigenvalues    EBANDS =      -259.48544765
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.25321481 eV

  energy without entropy =     -176.25771252  energy(sigma->0) =     -176.25471404


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: 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  :   891
 total energy-change (2. order) : 0.1891476E-04  (-0.1524187E-04)
 number of electron     111.9999948 magnetization 
 augmentation part       25.2665831 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6544.99073118
  -Hartree energ DENC   =      -933.57052709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.25441503
  PAW double counting   =     15355.24971911   -14502.53460830
  entropy T*S    EENTRO =         0.00449770
  eigenvalues    EBANDS =      -259.48826156
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.25319589 eV

  energy without entropy =     -176.25769359  energy(sigma->0) =     -176.25469513


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




 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 -36.7168       2 -36.6591       3 -36.5117       4 -36.2799       5 -34.0281
       6 -33.8934       7 -33.7973       8 -33.9201       9 -34.5986      10 -35.0706
      11 -34.7405      12 -34.3749      13 -38.6335      14 -38.7171      15 -38.7363
      16 -38.3509
 
 
 
 E-fermi :   6.3628     XC(G=0): -12.6441     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7028      2.00000
      2     -24.6115      2.00000
      3     -24.4361      2.00000
      4     -24.4284      2.00000
      5     -24.3534      2.00000
      6     -24.3341      2.00000
      7     -24.3014      2.00000
      8     -24.2317      2.00000
      9     -24.1957      2.00000
     10     -24.1239      2.00000
     11     -23.9090      2.00000
     12     -23.7429      2.00000
     13      -1.4318      2.00000
     14       1.2138      2.00000
     15       1.3302      2.00000
     16       1.4931      2.00000
     17       1.8009      2.00000
     18       1.8519      2.00000
     19       2.0135      2.00000
     20       2.0517      2.00000
     21       2.2131      2.00000
     22       2.3445      2.00000
     23       2.4629      2.00000
     24       2.5952      2.00000
     25       2.6582      2.00000
     26       2.9077      2.00000
     27       2.9630      2.00000
     28       3.1287      2.00000
     29       3.2327      2.00000
     30       3.2650      2.00000
     31       3.3092      2.00000
     32       3.5065      2.00000
     33       3.5350      2.00000
     34       3.6371      2.00000
     35       3.7570      2.00000
     36       3.8933      2.00000
     37       3.9920      2.00000
     38       4.1203      2.00000
     39       4.2561      2.00000
     40       4.4331      2.00000
     41       4.4822      2.00000
     42       4.5435      2.00000
     43       4.6860      2.00000
     44       4.7727      2.00000
     45       4.8797      2.00000
     46       4.9471      2.00000
     47       5.1445      2.00000
     48       5.2497      2.00000
     49       5.4100      2.00000
     50       5.4614      2.00000
     51       5.6247      2.00000
     52       5.7463      2.00000
     53       5.7583      2.00000
     54       6.0071      2.00000
     55       6.0820      2.00000
     56       6.2975      2.00000
     57       6.7063     -0.00000
     58       6.9466     -0.00000
     59       7.1646     -0.00000
     60       7.3019     -0.00000
     61       7.4732     -0.00000
     62       7.4956     -0.00000
     63       7.6209     -0.00000
     64       7.6862     -0.00000
     65       7.7441     -0.00000
     66       7.9719     -0.00000
     67       8.1007     -0.00000
     68       8.1532     -0.00000
     69       8.2415     -0.00000
     70       8.4554     -0.00000
     71       8.6222      0.00000
     72       8.6743      0.00000
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    488      69.9396      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
 -7.288   0.032   0.022  -0.012   0.006  -7.513   0.032   0.022
  0.032  -7.277   0.003  -0.029   0.009   0.032  -7.502   0.003
  0.022   0.003  -7.272   0.012  -0.005   0.022   0.003  -7.496
 -0.012  -0.029   0.012  -7.256   0.021  -0.012  -0.028   0.011
  0.006   0.009  -0.005   0.021  -7.294   0.005   0.008  -0.005
 -7.513   0.032   0.022  -0.012   0.005  -7.727   0.032   0.022
  0.032  -7.502   0.003  -0.028   0.008   0.032  -7.716   0.003
  0.022   0.003  -7.496   0.011  -0.005   0.022   0.003  -7.711
 -0.012  -0.028   0.011  -7.481   0.021  -0.012  -0.028   0.011
  0.005   0.008  -0.005   0.021  -7.519   0.005   0.008  -0.005
  0.021   0.008  -0.009  -0.018  -0.009   0.021   0.008  -0.009
  0.042   0.015  -0.017  -0.036  -0.017   0.042   0.015  -0.017
  0.012   0.018  -0.029   0.004  -0.055   0.012   0.019  -0.029
  0.004   0.048   0.009   0.007  -0.005   0.004   0.048   0.009
  0.042   0.004  -0.006   0.009   0.005   0.043   0.004  -0.006
  0.017   0.024  -0.038   0.005  -0.072   0.018   0.024  -0.038
  0.005   0.064   0.013   0.011  -0.005   0.005   0.064   0.013
  0.057   0.005  -0.008   0.013   0.008   0.057   0.005  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.005  -0.216  -0.087   0.225   0.416  -3.096   0.307   0.177  -0.352  -0.503  -0.065  -0.017  -0.000  -0.012  -0.105  -0.004
 -0.216   2.314   0.462   0.233  -0.065   0.317  -3.326  -0.540  -0.381   0.060  -0.131  -0.000   0.063  -0.081  -0.002  -0.016
 -0.087   0.462   1.720   0.099   0.068   0.191  -0.548  -2.557  -0.138  -0.217  -0.042   0.019  -0.023  -0.055   0.019   0.013
  0.225   0.233   0.099   1.672   0.155  -0.348  -0.363  -0.132  -2.554  -0.184  -0.105   0.008  -0.047  -0.045   0.035   0.001
  0.416  -0.065   0.068   0.155   1.737  -0.515   0.061  -0.207  -0.174  -2.683   0.049   0.016   0.010   0.004  -0.113   0.019
 -3.096   0.317   0.191  -0.348  -0.515   5.086  -0.220  -0.351   0.431   0.568   0.102   0.044   0.007   0.000   0.113   0.009
  0.307  -3.326  -0.548  -0.363   0.061  -0.220   5.251   0.690   0.369  -0.127   0.243   0.019  -0.040   0.084   0.021   0.022
  0.177  -0.540  -2.557  -0.132  -0.207  -0.351   0.690   4.281   0.110   0.476   0.024  -0.030   0.019   0.080  -0.034  -0.023
 -0.352  -0.381  -0.138  -2.554  -0.174   0.431   0.369   0.110   4.428   0.175   0.093  -0.032   0.044   0.066  -0.092   0.000
 -0.503   0.060  -0.217  -0.184  -2.683   0.568  -0.127   0.476   0.175   4.535  -0.153  -0.032  -0.026  -0.032   0.148  -0.036
 -0.065  -0.131  -0.042  -0.105   0.049   0.102   0.243   0.024   0.093  -0.153   1.986  -0.074   0.017   0.026   0.052   0.010
 -0.017  -0.000   0.019   0.008   0.016   0.044   0.019  -0.030  -0.032  -0.032  -0.074   0.006   0.001   0.002  -0.000   0.000
 -0.000   0.063  -0.023  -0.047   0.010   0.007  -0.040   0.019   0.044  -0.026   0.017   0.001   0.300   0.002   0.022  -0.030
 -0.012  -0.081  -0.055  -0.045   0.004   0.000   0.084   0.080   0.066  -0.032   0.026   0.002   0.002   0.296   0.018   0.002
 -0.105  -0.002   0.019   0.035  -0.113   0.113   0.021  -0.034  -0.092   0.148   0.052  -0.000   0.022   0.018   0.270  -0.002
 -0.004  -0.016   0.013   0.001   0.019   0.009   0.022  -0.023   0.000  -0.036   0.010   0.000  -0.030   0.002  -0.002   0.004
  0.001  -0.003   0.005   0.001   0.002   0.005   0.016  -0.005  -0.005  -0.003   0.003   0.000   0.002  -0.032  -0.002  -0.000
 -0.000  -0.001  -0.001  -0.008   0.013   0.009   0.003   0.000   0.016  -0.019  -0.004   0.000  -0.001  -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    0.23: real time    0.23
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.272E+02 0.518E+02 0.708E+02   -.273E+02 -.547E+02 -.717E+02   -.130E+01 0.105E+01 0.354E-01   0.394E-02 -.597E-03 0.821E-03
   0.314E+02 -.633E+02 0.410E+02   -.310E+02 0.656E+02 -.418E+02   -.103E+01 -.485E+00 0.228E+01   0.512E-02 0.880E-05 0.992E-03
   -.537E+02 -.183E+02 -.239E+02   0.529E+02 0.187E+02 0.250E+02   0.159E+01 0.142E+01 0.133E+00   -.391E-02 0.569E-03 0.169E-02
   0.404E+02 0.146E+01 -.562E+02   -.369E+02 0.389E+00 0.555E+02   -.285E+01 -.130E+01 -.334E+00   0.370E-03 0.109E-02 -.541E-03
   0.618E+02 -.259E+02 0.912E+02   -.604E+02 0.223E+02 -.896E+02   -.768E+00 0.145E+01 0.291E-01   -.702E-02 -.353E-03 0.407E-02
   0.229E+02 0.604E+02 -.125E+03   -.236E+02 -.617E+02 0.126E+03   0.946E+00 0.127E+01 -.796E+00   -.100E-01 -.189E-02 0.192E-02
   -.668E+02 -.452E+02 0.159E+01   0.675E+02 0.455E+02 0.112E+01   -.696E+00 -.165E+01 -.131E+01   -.102E-01 0.330E-02 -.408E-04
   -.238E+02 0.468E+02 -.904E+02   0.222E+02 -.469E+02 0.915E+02   0.299E+00 0.358E+00 -.748E+00   0.879E-02 -.456E-02 0.108E-02
   -.426E+02 -.253E+02 0.398E+02   0.427E+02 0.265E+02 -.403E+02   0.139E+01 0.430E-01 -.135E+01   0.236E-02 0.101E-02 0.857E-03
   0.429E+02 0.104E+01 0.131E+02   -.430E+02 -.347E+00 -.141E+02   -.106E+01 0.127E+01 -.239E+00   0.833E-03 0.170E-02 -.199E-02
   0.178E+02 -.174E+02 -.567E+01   -.171E+02 0.178E+02 0.598E+01   -.532E+00 -.306E+00 0.536E-01   0.227E-02 -.817E-03 -.921E-03
   -.328E+02 -.753E+01 -.357E+02   0.322E+02 0.710E+01 0.370E+02   0.691E+00 -.295E+00 -.105E+01   0.326E-02 0.445E-03 -.117E-02
   -.131E+02 0.288E+02 -.123E+02   0.131E+02 -.291E+02 0.132E+02   0.323E+00 -.528E+00 -.119E+01   -.211E-02 0.128E-02 0.606E-03
   0.934E+01 -.164E+02 -.102E+02   -.114E+02 0.168E+02 0.107E+02   0.349E-01 -.703E+00 -.966E+00   -.408E-02 -.117E-02 -.150E-02
   0.207E+02 0.311E+02 0.811E+02   -.219E+02 -.310E+02 -.822E+02   0.617E+00 0.391E+00 -.675E+00   -.234E-02 0.192E-03 0.290E-03
   -.417E+02 -.368E+01 0.255E+02   0.419E+02 0.305E+01 -.265E+02   0.216E+01 -.296E+00 0.143E+01   0.230E-03 -.152E-02 0.681E-03
 -----------------------------------------------------------------------------------------------
   0.179E+00 -.170E+01 0.470E+01   0.284E-13 0.000E+00 0.604E-13   -.175E+00 0.169E+01 -.471E+01   -.124E-01 -.131E-02 0.683E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17312      2.38574      0.91166        -1.337014     -1.811255     -0.824908
      1.78838      4.49446      1.54834        -0.641292      1.843915      1.444392
      4.99038      1.06745      2.13072         0.818372      1.820596      1.269115
      2.32534      0.24358      2.66648         0.651701      0.550336     -1.038214
      3.47624      0.22621      0.29327         0.642841     -2.171000      1.590590
      3.39433      3.00613      2.87533         0.266144     -0.025869      0.281463
      5.04460      4.77167      1.79831         0.035273     -1.322030      1.396977
      0.32502      3.16316      3.32849        -1.289848      0.268341      0.398480
      0.20550      0.03398      0.45516         1.451718      1.261791     -1.880430
      2.45318      1.57555      5.03207        -1.108335      1.962905     -1.267985
      2.08298      4.76772      4.97868         0.186021      0.003436      0.361468
      0.21095      0.02301      3.72451         0.118255     -0.720348      0.284539
      5.54338      1.83833      5.27373         0.406719     -0.858427     -0.241318
      4.49152      5.65622      4.43329        -1.995756     -0.319151     -0.394144
      3.73183      3.38553      0.06100        -0.644452      0.430688     -1.788586
      6.10843      4.26399      5.84084         2.431562     -0.922135      0.409111
 -----------------------------------------------------------------------------------
    total drift:                               -0.008089     -0.008208      0.000550


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.25319589 eV

  energy  without entropy=     -176.25769359  energy(sigma->0) =     -176.25469513
 
 d Force =-0.2439240E-01[-0.335E-01,-0.153E-01]  d Energy =-0.2427537E-01-0.117E-03
 d Force =-0.1156955E+01[-0.128E+01,-0.103E+01]  d Ewald  =-0.1156871E+01-0.839E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.253196  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.508175 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.004 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    1.35: 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    1.40

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2360659E-01  (-0.3565420E-03)
 number of electron     111.9999977 magnetization 
 augmentation part       25.2673764 magnetization 

 Broyden mixing:
  rms(total) = 0.31509E-02    rms(broyden)= 0.31459E-02
  rms(prec ) = 0.33050E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6543.70110253
  -Hartree energ DENC   =      -934.79340244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.24187675
  PAW double counting   =     15364.26983773   -14511.57724076
  entropy T*S    EENTRO =         0.00449725
  eigenvalues    EBANDS =      -259.52145119
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.22960822 eV

  energy without entropy =     -176.23410547  energy(sigma->0) =     -176.23110730


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




----------------------------------------- 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    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5809610E-03  (-0.6212902E-03)
 number of electron     111.9999977 magnetization 
 augmentation part       25.2673623 magnetization 

 Broyden mixing:
  rms(total) = 0.24446E-02    rms(broyden)= 0.24418E-02
  rms(prec ) = 0.27476E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0218
  1.0218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6543.70110253
  -Hartree energ DENC   =      -934.80087680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.24133595
  PAW double counting   =     15364.70574553   -14512.01335772
  entropy T*S    EENTRO =         0.00449726
  eigenvalues    EBANDS =      -259.51488944
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.23018918 eV

  energy without entropy =     -176.23468644  energy(sigma->0) =     -176.23168827


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: real time    0.35
    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  :   860
 total energy-change (2. order) : 0.1106426E-04  (-0.1631013E-04)
 number of electron     111.9999977 magnetization 
 augmentation part       25.2673623 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6543.70110253
  -Hartree energ DENC   =      -934.79413866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.24174825
  PAW double counting   =     15364.77221090   -14512.07997560
  entropy T*S    EENTRO =         0.00449725
  eigenvalues    EBANDS =      -259.52105168
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.23017812 eV

  energy without entropy =     -176.23467537  energy(sigma->0) =     -176.23167720


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




 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 -36.7125       2 -36.6560       3 -36.5191       4 -36.2820       5 -34.0223
       6 -33.8955       7 -33.7932       8 -33.9208       9 -34.5893      10 -35.0728
      11 -34.7397      12 -34.3713      13 -38.6333      14 -38.7097      15 -38.7344
      16 -38.3467
 
 
 
 E-fermi :   6.3708     XC(G=0): -12.6432     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7036      2.00000
      2     -24.6121      2.00000
      3     -24.4319      2.00000
      4     -24.4252      2.00000
      5     -24.3491      2.00000
      6     -24.3299      2.00000
      7     -24.2999      2.00000
      8     -24.2328      2.00000
      9     -24.1959      2.00000
     10     -24.1273      2.00000
     11     -23.9040      2.00000
     12     -23.7423      2.00000
     13      -1.4318      2.00000
     14       1.2103      2.00000
     15       1.3273      2.00000
     16       1.4891      2.00000
     17       1.7968      2.00000
     18       1.8468      2.00000
     19       2.0147      2.00000
     20       2.0512      2.00000
     21       2.2090      2.00000
     22       2.3488      2.00000
     23       2.4577      2.00000
     24       2.5942      2.00000
     25       2.6588      2.00000
     26       2.9046      2.00000
     27       2.9642      2.00000
     28       3.1173      2.00000
     29       3.2331      2.00000
     30       3.2635      2.00000
     31       3.3063      2.00000
     32       3.5043      2.00000
     33       3.5282      2.00000
     34       3.6342      2.00000
     35       3.7551      2.00000
     36       3.9018      2.00000
     37       3.9939      2.00000
     38       4.1343      2.00000
     39       4.2616      2.00000
     40       4.4339      2.00000
     41       4.4832      2.00000
     42       4.5359      2.00000
     43       4.6873      2.00000
     44       4.7719      2.00000
     45       4.8838      2.00000
     46       4.9584      2.00000
     47       5.1349      2.00000
     48       5.2524      2.00000
     49       5.4052      2.00000
     50       5.4605      2.00000
     51       5.6179      2.00000
     52       5.7428      2.00000
     53       5.7568      2.00000
     54       6.0059      2.00000
     55       6.0819      2.00000
     56       6.3055      2.00000
     57       6.7207     -0.00000
     58       6.9496     -0.00000
     59       7.1651     -0.00000
     60       7.3041     -0.00000
     61       7.4737     -0.00000
     62       7.4824     -0.00000
     63       7.6242     -0.00000
     64       7.6898     -0.00000
     65       7.7596     -0.00000
     66       7.9755     -0.00000
     67       8.1103     -0.00000
     68       8.1563     -0.00000
     69       8.2424     -0.00000
     70       8.4623     -0.00000
     71       8.6191      0.00000
     72       8.6698      0.00000
     73       8.8333      0.00000
     74       9.0789      0.00000
     75       9.1967      0.00000
     76       9.2921      0.00000
     77       9.3885      0.00000
     78       9.4956      0.00000
     79       9.5902      0.00000
     80       9.7528      0.00000
     81       9.8761      0.00000
     82       9.9297      0.00000
     83      10.1183      0.00000
     84      10.1457      0.00000
     85      10.2249      0.00000
     86      10.3229      0.00000
     87      10.3589      0.00000
     88      10.6089      0.00000
     89      10.6715      0.00000
     90      10.8284      0.00000
     91      10.8967      0.00000
     92      11.0038      0.00000
     93      11.1145      0.00000
     94      11.2062      0.00000
     95      11.2925      0.00000
     96      11.4599      0.00000
     97      11.5931      0.00000
     98      11.7971      0.00000
     99      11.9404      0.00000
    100      11.9858      0.00000
    101      12.1687      0.00000
    102      12.3341      0.00000
    103      12.5867      0.00000
    104      12.6514      0.00000
    105      13.2470      0.00000
    106      14.9628      0.00000
    107      15.2130      0.00000
    108      15.5796      0.00000
    109      16.1950      0.00000
    110      16.2468      0.00000
    111      16.6922      0.00000
    112      16.8318      0.00000
    113      16.9361      0.00000
    114      17.6173      0.00000
    115      17.8439      0.00000
    116      18.0049      0.00000
    117      18.1329      0.00000
    118      18.3836      0.00000
    119      18.9256      0.00000
    120      19.0327      0.00000
    121      19.2455      0.00000
    122      19.5979      0.00000
    123      19.7073      0.00000
    124      19.9498      0.00000
    125      20.0293      0.00000
    126      20.2466      0.00000
    127      20.3300      0.00000
    128      20.4545      0.00000
    129      20.4636      0.00000
    130      20.7596      0.00000
    131      20.7910      0.00000
    132      20.8277      0.00000
    133      21.0771      0.00000
    134      21.3966      0.00000
    135      21.8051      0.00000
    136      21.9289      0.00000
    137      22.1915      0.00000
    138      22.3241      0.00000
    139      22.4394      0.00000
    140      22.6129      0.00000
    141      22.8281      0.00000
    142      22.8892      0.00000
    143      23.0295      0.00000
    144      23.1680      0.00000
    145      23.4194      0.00000
    146      23.5439      0.00000
    147      23.7638      0.00000
    148      24.1100      0.00000
    149      24.2695      0.00000
    150      24.4089      0.00000
    151      24.6303      0.00000
    152      24.7973      0.00000
    153      24.8694      0.00000
    154      25.3913      0.00000
    155      25.5661      0.00000
    156      25.6653      0.00000
    157      25.6947      0.00000
    158      25.9413      0.00000
    159      26.0881      0.00000
    160      26.3388      0.00000
    161      26.5085      0.00000
    162      26.6435      0.00000
    163      26.8542      0.00000
    164      27.1229      0.00000
    165      27.3822      0.00000
    166      27.4804      0.00000
    167      27.7272      0.00000
    168      27.8912      0.00000
    169      27.9576      0.00000
    170      28.3501      0.00000
    171      28.6052      0.00000
    172      28.7333      0.00000
    173      28.9351      0.00000
    174      29.1438      0.00000
    175      29.3998      0.00000
    176      29.4727      0.00000
    177      29.7435      0.00000
    178      29.9142      0.00000
    179      30.0062      0.00000
    180      30.3000      0.00000
    181      30.5444      0.00000
    182      30.6289      0.00000
    183      30.8015      0.00000
    184      30.9980      0.00000
    185      31.1750      0.00000
    186      31.2985      0.00000
    187      31.3917      0.00000
    188      31.7484      0.00000
    189      32.0408      0.00000
    190      32.1663      0.00000
    191      32.3192      0.00000
    192      32.5520      0.00000
    193      32.7674      0.00000
    194      32.8573      0.00000
    195      33.0024      0.00000
    196      33.1473      0.00000
    197      33.3296      0.00000
    198      33.4189      0.00000
    199      33.5857      0.00000
    200      33.6786      0.00000
    201      33.8661      0.00000
    202      34.0632      0.00000
    203      34.1186      0.00000
    204      34.2216      0.00000
    205      34.2840      0.00000
    206      34.3655      0.00000
    207      34.4851      0.00000
    208      34.6036      0.00000
    209      34.8003      0.00000
    210      34.9461      0.00000
    211      35.1272      0.00000
    212      35.1301      0.00000
    213      35.3997      0.00000
    214      35.4933      0.00000
    215      35.6209      0.00000
    216      35.7849      0.00000
    217      35.9156      0.00000
    218      35.9827      0.00000
    219      36.1302      0.00000
    220      36.4701      0.00000
    221      36.5805      0.00000
    222      36.7202      0.00000
    223      37.0212      0.00000
    224      37.1619      0.00000
    225      37.1908      0.00000
    226      37.4374      0.00000
    227      37.4942      0.00000
    228      37.7833      0.00000
    229      37.8463      0.00000
    230      37.9858      0.00000
    231      38.0592      0.00000
    232      38.2211      0.00000
    233      38.3238      0.00000
    234      38.5298      0.00000
    235      38.6823      0.00000
    236      38.8177      0.00000
    237      38.9878      0.00000
    238      39.0947      0.00000
    239      39.1290      0.00000
    240      39.3092      0.00000
    241      39.3358      0.00000
    242      39.4708      0.00000
    243      39.6070      0.00000
    244      39.7687      0.00000
    245      39.8706      0.00000
    246      39.8958      0.00000
    247      40.1998      0.00000
    248      40.4005      0.00000
    249      40.6043      0.00000
    250      40.7516      0.00000
    251      40.8851      0.00000
    252      40.9908      0.00000
    253      41.0164      0.00000
    254      41.1765      0.00000
    255      41.2644      0.00000
    256      41.4786      0.00000
    257      41.5401      0.00000
    258      41.6797      0.00000
    259      41.6868      0.00000
    260      41.7244      0.00000
    261      41.7465      0.00000
    262      41.7662      0.00000
    263      41.7886      0.00000
    264      41.8363      0.00000
    265      41.8661      0.00000
    266      41.8867      0.00000
    267      41.9233      0.00000
    268      41.9423      0.00000
    269      41.9460      0.00000
    270      41.9767      0.00000
    271      41.9960      0.00000
    272      42.0222      0.00000
    273      42.0405      0.00000
    274      42.0643      0.00000
    275      42.0962      0.00000
    276      42.1157      0.00000
    277      42.1262      0.00000
    278      42.1869      0.00000
    279      42.2232      0.00000
    280      42.2542      0.00000
    281      42.2818      0.00000
    282      42.3340      0.00000
    283      42.3575      0.00000
    284      42.4096      0.00000
    285      42.4411      0.00000
    286      42.4912      0.00000
    287      42.4984      0.00000
    288      42.5359      0.00000
    289      42.6131      0.00000
    290      42.6958      0.00000
    291      42.8362      0.00000
    292      42.9633      0.00000
    293      43.0508      0.00000
    294      43.1648      0.00000
    295      43.3696      0.00000
    296      43.6567      0.00000
    297      43.7022      0.00000
    298      44.0925      0.00000
    299      44.1996      0.00000
    300      44.2920      0.00000
    301      44.3912      0.00000
    302      44.6264      0.00000
    303      44.8302      0.00000
    304      44.8363      0.00000
    305      45.1055      0.00000
    306      45.1713      0.00000
    307      45.4260      0.00000
    308      45.5684      0.00000
    309      45.7916      0.00000
    310      45.8515      0.00000
    311      46.0547      0.00000
    312      46.1168      0.00000
    313      46.2815      0.00000
    314      46.3801      0.00000
    315      46.4135      0.00000
    316      46.5146      0.00000
    317      46.6056      0.00000
    318      46.8856      0.00000
    319      47.0602      0.00000
    320      47.1164      0.00000
    321      47.2708      0.00000
    322      47.2816      0.00000
    323      47.3673      0.00000
    324      47.4173      0.00000
    325      47.4541      0.00000
    326      47.5020      0.00000
    327      47.6164      0.00000
    328      47.6739      0.00000
    329      47.7278      0.00000
    330      47.7459      0.00000
    331      47.8329      0.00000
    332      47.9367      0.00000
    333      47.9734      0.00000
    334      48.0555      0.00000
    335      48.1328      0.00000
    336      48.1890      0.00000
    337      48.3120      0.00000
    338      48.3814      0.00000
    339      48.5356      0.00000
    340      48.8135      0.00000
    341      48.9637      0.00000
    342      49.2029      0.00000
    343      49.2337      0.00000
    344      49.3000      0.00000
    345      49.5341      0.00000
    346      49.8415      0.00000
    347      49.9985      0.00000
    348      50.1128      0.00000
    349      50.2272      0.00000
    350      50.2783      0.00000
    351      50.3965      0.00000
    352      50.5538      0.00000
    353      50.8217      0.00000
    354      50.9575      0.00000
    355      51.0603      0.00000
    356      51.2707      0.00000
    357      51.3400      0.00000
    358      51.5216      0.00000
    359      51.6929      0.00000
    360      51.7754      0.00000
    361      51.8399      0.00000
    362      52.0995      0.00000
    363      52.3680      0.00000
    364      52.4168      0.00000
    365      52.7312      0.00000
    366      52.8203      0.00000
    367      52.9499      0.00000
    368      52.9840      0.00000
    369      53.1009      0.00000
    370      53.1462      0.00000
    371      53.5227      0.00000
    372      53.5478      0.00000
    373      53.6793      0.00000
    374      53.7766      0.00000
    375      53.9048      0.00000
    376      54.1547      0.00000
    377      54.2015      0.00000
    378      54.3658      0.00000
    379      54.4992      0.00000
    380      54.6987      0.00000
    381      54.8376      0.00000
    382      54.8556      0.00000
    383      54.9947      0.00000
    384      55.1283      0.00000
    385      55.3274      0.00000
    386      55.4651      0.00000
    387      55.5719      0.00000
    388      55.6627      0.00000
    389      55.9106      0.00000
    390      56.0380      0.00000
    391      56.1782      0.00000
    392      56.2759      0.00000
    393      56.5328      0.00000
    394      56.6838      0.00000
    395      56.7374      0.00000
    396      56.8494      0.00000
    397      56.9482      0.00000
    398      57.0844      0.00000
    399      57.2070      0.00000
    400      57.3138      0.00000
    401      57.4861      0.00000
    402      57.5243      0.00000
    403      57.8550      0.00000
    404      57.8995      0.00000
    405      57.9747      0.00000
    406      58.2238      0.00000
    407      58.2372      0.00000
    408      58.3053      0.00000
    409      58.3271      0.00000
    410      58.5243      0.00000
    411      58.7325      0.00000
    412      58.8699      0.00000
    413      58.9204      0.00000
    414      59.1672      0.00000
    415      59.3800      0.00000
    416      59.5531      0.00000
    417      59.6719      0.00000
    418      59.8008      0.00000
    419      59.8317      0.00000
    420      60.0565      0.00000
    421      60.1660      0.00000
    422      60.2284      0.00000
    423      60.4177      0.00000
    424      60.5117      0.00000
    425      60.6067      0.00000
    426      60.7395      0.00000
    427      60.9213      0.00000
    428      61.0292      0.00000
    429      61.1943      0.00000
    430      61.3311      0.00000
    431      61.4347      0.00000
    432      61.6560      0.00000
    433      61.6933      0.00000
    434      61.7354      0.00000
    435      61.8794      0.00000
    436      62.0976      0.00000
    437      62.3575      0.00000
    438      62.4278      0.00000
    439      62.6082      0.00000
    440      62.6987      0.00000
    441      62.8129      0.00000
    442      62.9629      0.00000
    443      63.0776      0.00000
    444      63.3010      0.00000
    445      63.3937      0.00000
    446      63.4657      0.00000
    447      63.6408      0.00000
    448      63.8144      0.00000
    449      63.9001      0.00000
    450      63.9319      0.00000
    451      64.1043      0.00000
    452      64.3182      0.00000
    453      64.4027      0.00000
    454      64.5061      0.00000
    455      64.5600      0.00000
    456      64.6643      0.00000
    457      64.8590      0.00000
    458      64.8660      0.00000
    459      64.9262      0.00000
    460      65.0708      0.00000
    461      65.2031      0.00000
    462      65.3852      0.00000
    463      65.4935      0.00000
    464      65.6018      0.00000
    465      65.8903      0.00000
    466      65.9894      0.00000
    467      66.1122      0.00000
    468      66.3479      0.00000
    469      66.4892      0.00000
    470      66.5467      0.00000
    471      66.7439      0.00000
    472      66.8506      0.00000
    473      67.1456      0.00000
    474      67.2377      0.00000
    475      67.3635      0.00000
    476      67.5870      0.00000
    477      67.8491      0.00000
    478      68.1608      0.00000
    479      68.3803      0.00000
    480      68.4780      0.00000
    481      68.5622      0.00000
    482      68.7894      0.00000
    483      69.0266      0.00000
    484      69.1248      0.00000
    485      69.3028      0.00000
    486      69.4678      0.00000
    487      69.8143      0.00000
    488      69.9527      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
 -7.287   0.032   0.023  -0.012   0.006  -7.511   0.032   0.022
  0.032  -7.276   0.003  -0.029   0.008   0.032  -7.500   0.003
  0.023   0.003  -7.270   0.012  -0.005   0.022   0.003  -7.495
 -0.012  -0.029   0.012  -7.254   0.021  -0.012  -0.029   0.011
  0.006   0.008  -0.005   0.021  -7.293   0.006   0.008  -0.005
 -7.511   0.032   0.022  -0.012   0.006  -7.726   0.032   0.022
  0.032  -7.500   0.003  -0.029   0.008   0.032  -7.714   0.003
  0.022   0.003  -7.495   0.011  -0.005   0.022   0.003  -7.709
 -0.012  -0.029   0.011  -7.479   0.021  -0.012  -0.029   0.011
  0.006   0.008  -0.005   0.021  -7.517   0.005   0.008  -0.005
  0.021   0.007  -0.009  -0.018  -0.009   0.021   0.008  -0.009
  0.043   0.014  -0.017  -0.036  -0.017   0.043   0.015  -0.017
  0.013   0.017  -0.028   0.004  -0.054   0.014   0.018  -0.028
  0.004   0.047   0.007   0.009  -0.005   0.004   0.047   0.007
  0.042   0.004  -0.006   0.007   0.006   0.042   0.004  -0.006
  0.019   0.022  -0.037   0.005  -0.071   0.019   0.023  -0.038
  0.005   0.062   0.009   0.014  -0.006   0.005   0.063   0.009
  0.056   0.005  -0.009   0.011   0.010   0.056   0.005  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.030  -0.213  -0.096   0.227   0.421  -3.126   0.304   0.190  -0.355  -0.510  -0.076  -0.017  -0.003  -0.011  -0.106  -0.004
 -0.213   2.315   0.459   0.246  -0.061   0.314  -3.326  -0.540  -0.397   0.056  -0.133  -0.000   0.069  -0.079  -0.001  -0.016
 -0.096   0.459   1.728   0.108   0.059   0.204  -0.548  -2.570  -0.145  -0.205  -0.039   0.018  -0.024  -0.052   0.023   0.013
  0.227   0.246   0.108   1.684   0.158  -0.351  -0.379  -0.138  -2.569  -0.189  -0.110   0.009  -0.046  -0.047   0.039   0.001
  0.421  -0.061   0.059   0.158   1.752  -0.521   0.057  -0.195  -0.179  -2.704   0.038   0.016   0.008   0.002  -0.116   0.019
 -3.126   0.314   0.204  -0.351  -0.521   5.121  -0.217  -0.366   0.435   0.577   0.115   0.044   0.011  -0.002   0.113   0.009
  0.304  -3.326  -0.548  -0.379   0.057  -0.217   5.251   0.692   0.388  -0.124   0.246   0.019  -0.046   0.082   0.020   0.023
  0.190  -0.540  -2.570  -0.138  -0.195  -0.366   0.692   4.294   0.115   0.461   0.020  -0.030   0.019   0.076  -0.036  -0.022
 -0.355  -0.397  -0.145  -2.569  -0.179   0.435   0.388   0.115   4.453   0.181   0.096  -0.032   0.043   0.068  -0.098   0.000
 -0.510   0.056  -0.205  -0.189  -2.704   0.577  -0.124   0.461   0.181   4.563  -0.138  -0.033  -0.025  -0.032   0.152  -0.035
 -0.076  -0.133  -0.039  -0.110   0.038   0.115   0.246   0.020   0.096  -0.138   1.994  -0.075   0.018   0.022   0.053   0.010
 -0.017  -0.000   0.018   0.009   0.016   0.044   0.019  -0.030  -0.032  -0.033  -0.075   0.006   0.001   0.002  -0.000   0.000
 -0.003   0.069  -0.024  -0.046   0.008   0.011  -0.046   0.019   0.043  -0.025   0.018   0.001   0.300   0.003   0.024  -0.030
 -0.011  -0.079  -0.052  -0.047   0.002  -0.002   0.082   0.076   0.068  -0.032   0.022   0.002   0.003   0.297   0.017   0.002
 -0.106  -0.001   0.023   0.039  -0.116   0.113   0.020  -0.036  -0.098   0.152   0.053  -0.000   0.024   0.017   0.271  -0.002
 -0.004  -0.016   0.013   0.001   0.019   0.009   0.023  -0.022   0.000  -0.035   0.010   0.000  -0.030   0.002  -0.002   0.004
  0.000  -0.003   0.005   0.001   0.003   0.005   0.015  -0.006  -0.004  -0.003   0.003   0.000   0.002  -0.032  -0.002  -0.000
  0.000  -0.001  -0.002  -0.008   0.013   0.009   0.003   0.001   0.016  -0.018  -0.004   0.000  -0.001  -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
 -----------------------------------------------------------------------------------------------
   0.285E+02 0.517E+02 0.693E+02   -.286E+02 -.545E+02 -.701E+02   -.131E+01 0.101E+01 0.105E+00   -.690E-03 0.191E-02 -.424E-03
   0.328E+02 -.643E+02 0.409E+02   -.325E+02 0.667E+02 -.417E+02   -.105E+01 -.464E+00 0.226E+01   0.317E-02 -.782E-03 -.258E-02
   -.543E+02 -.206E+02 -.261E+02   0.535E+02 0.211E+02 0.273E+02   0.157E+01 0.142E+01 0.170E+00   -.377E-03 -.303E-03 0.975E-03
   0.403E+02 0.938E+00 -.567E+02   -.368E+02 0.878E+00 0.559E+02   -.285E+01 -.131E+01 -.311E+00   0.210E-02 -.779E-03 -.198E-02
   0.637E+02 -.273E+02 0.930E+02   -.626E+02 0.239E+02 -.917E+02   -.674E+00 0.137E+01 0.185E+00   0.518E-02 0.536E-03 0.639E-02
   0.207E+02 0.622E+02 -.128E+03   -.212E+02 -.637E+02 0.130E+03   0.917E+00 0.147E+01 -.828E+00   0.103E-01 0.421E-03 -.211E-02
   -.680E+02 -.427E+02 -.624E+00   0.687E+02 0.429E+02 0.342E+01   -.698E+00 -.160E+01 -.130E+01   -.683E-02 0.457E-02 -.280E-02
   -.223E+02 0.480E+02 -.895E+02   0.207E+02 -.481E+02 0.905E+02   0.291E+00 0.285E+00 -.704E+00   -.444E-02 -.291E-02 -.632E-03
   -.436E+02 -.253E+02 0.396E+02   0.437E+02 0.265E+02 -.401E+02   0.145E+01 0.609E-01 -.138E+01   -.294E-02 -.418E-03 0.164E-02
   0.415E+02 0.126E+01 0.139E+02   -.415E+02 -.643E+00 -.148E+02   -.103E+01 0.129E+01 -.276E+00   0.181E-02 0.235E-02 0.681E-04
   0.167E+02 -.172E+02 -.491E+01   -.160E+02 0.175E+02 0.521E+01   -.479E+00 -.366E+00 0.235E-01   0.168E-02 -.135E-02 0.147E-02
   -.325E+02 -.860E+01 -.351E+02   0.319E+02 0.821E+01 0.364E+02   0.692E+00 -.212E+00 -.107E+01   -.380E-02 -.249E-05 -.148E-02
   -.119E+02 0.277E+02 -.105E+02   0.120E+02 -.280E+02 0.115E+02   0.227E+00 -.438E+00 -.125E+01   -.316E-02 0.155E-02 0.201E-02
   0.100E+02 -.159E+02 -.894E+01   -.121E+02 0.163E+02 0.949E+01   0.140E-01 -.783E+00 -.101E+01   0.125E-02 -.156E-02 -.201E-02
   0.191E+02 0.311E+02 0.836E+02   -.202E+02 -.311E+02 -.847E+02   0.745E+00 0.378E+00 -.846E+00   0.376E-02 0.184E-02 0.196E-02
   -.407E+02 -.280E+01 0.254E+02   0.410E+02 0.213E+01 -.264E+02   0.218E+01 -.323E+00 0.152E+01   -.305E-02 -.773E-03 0.355E-02
 -----------------------------------------------------------------------------------------------
   -.539E-02 -.181E+01 0.470E+01   -.213E-13 0.320E-13 0.249E-13   -.516E-02 0.179E+01 -.471E+01   0.391E-02 0.430E-02 0.403E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17565      2.38171      0.90371        -1.443094     -1.802048     -0.658380
      1.78828      4.48861      1.54717        -0.754012      1.965212      1.433161
      4.99454      1.06594      2.12067         0.786924      1.887251      1.392760
      2.32732      0.24302      2.66937         0.696807      0.509209     -1.052053
      3.48159      0.21988      0.29541         0.485743     -2.069511      1.450310
      3.38890      3.00893      2.86120         0.381253     -0.061001      0.486153
      5.04416      4.77577      1.79390         0.009295     -1.394443      1.498526
      0.32299      3.16877      3.33297        -1.282423      0.139938      0.270273
      0.20692      0.03215      0.45715         1.553184      1.251753     -1.931153
      2.44998      1.58024      5.03299        -1.060334      1.911105     -1.240227
      2.08112      4.77059      4.98080         0.231120     -0.054039      0.326402
      0.21451      0.01917      3.72640         0.097604     -0.601462      0.235857
      5.54983      1.83511      5.27919         0.323441     -0.733307     -0.314974
      4.49489      5.66323      4.43418        -2.085670     -0.395045     -0.462263
      3.72190      3.38050      0.06505        -0.363408      0.423311     -1.946049
      6.10544      4.26654      5.83808         2.416934     -0.986460      0.511395
 -----------------------------------------------------------------------------------
    total drift:                               -0.006635     -0.009536     -0.000260


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.23017812 eV

  energy  without entropy=     -176.23467537  energy(sigma->0) =     -176.23167720
 
 d Force =-0.2315254E-01[-0.324E-01,-0.139E-01]  d Energy =-0.2301778E-01-0.135E-03
 d Force =-0.1289697E+01[-0.141E+01,-0.117E+01]  d Ewald  =-0.1289629E+01-0.688E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0067

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.230178  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.485158 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
     LOOP+:  cpu time    3.47: real time    3.49


----------------------------------------- Iteration   39(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.2190458E-01  (-0.6838723E-04)
 number of electron     112.0000007 magnetization 
 augmentation part       25.2679182 magnetization 

 Broyden mixing:
  rms(total) = 0.28289E-02    rms(broyden)= 0.28250E-02
  rms(prec ) = 0.30344E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6542.31084821
  -Hartree energ DENC   =      -936.12149450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.22800569
  PAW double counting   =     15375.18120721   -14522.51308163
  entropy T*S    EENTRO =         0.00449707
  eigenvalues    EBANDS =      -259.55168931
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.20828460 eV

  energy without entropy =     -176.21278167  energy(sigma->0) =     -176.20978362


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




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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3500310E-03  (-0.3891162E-03)
 number of electron     112.0000007 magnetization 
 augmentation part       25.2680408 magnetization 

 Broyden mixing:
  rms(total) = 0.17395E-02    rms(broyden)= 0.17369E-02
  rms(prec ) = 0.22607E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1409
  1.1409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6542.31084821
  -Hartree energ DENC   =      -936.12561060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.22765253
  PAW double counting   =     15375.17241781   -14522.50425076
  entropy T*S    EENTRO =         0.00449748
  eigenvalues    EBANDS =      -259.54831830
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.20863463 eV

  energy without entropy =     -176.21313211  energy(sigma->0) =     -176.21013379


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




----------------------------------------- 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    0.34: 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  :   848
 total energy-change (2. order) : 0.3500519E-05  (-0.8063081E-05)
 number of electron     112.0000007 magnetization 
 augmentation part       25.2680408 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6542.31084821
  -Hartree energ DENC   =      -936.12125701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.22805322
  PAW double counting   =     15375.04557933   -14522.37737930
  entropy T*S    EENTRO =         0.00449747
  eigenvalues    EBANDS =      -259.55230066
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.20863113 eV

  energy without entropy =     -176.21312860  energy(sigma->0) =     -176.21013029


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




 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 -36.7075       2 -36.6533       3 -36.5266       4 -36.2839       5 -34.0168
       6 -33.8980       7 -33.7900       8 -33.9211       9 -34.5802      10 -35.0748
      11 -34.7380      12 -34.3679      13 -38.6328      14 -38.7020      15 -38.7324
      16 -38.3434
 
 
 
 E-fermi :   6.6693     XC(G=0): -12.6423     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7058      2.00000
      2     -24.6136      2.00000
      3     -24.4282      2.00000
      4     -24.4220      2.00000
      5     -24.3457      2.00000
      6     -24.3254      2.00000
      7     -24.2989      2.00000
      8     -24.2337      2.00000
      9     -24.1957      2.00000
     10     -24.1312      2.00000
     11     -23.8982      2.00000
     12     -23.7416      2.00000
     13      -1.4316      2.00000
     14       1.2070      2.00000
     15       1.3248      2.00000
     16       1.4854      2.00000
     17       1.7929      2.00000
     18       1.8413      2.00000
     19       2.0158      2.00000
     20       2.0510      2.00000
     21       2.2048      2.00000
     22       2.3530      2.00000
     23       2.4528      2.00000
     24       2.5929      2.00000
     25       2.6594      2.00000
     26       2.9022      2.00000
     27       2.9644      2.00000
     28       3.1064      2.00000
     29       3.2343      2.00000
     30       3.2627      2.00000
     31       3.3038      2.00000
     32       3.5030      2.00000
     33       3.5213      2.00000
     34       3.6310      2.00000
     35       3.7526      2.00000
     36       3.9101      2.00000
     37       3.9966      2.00000
     38       4.1479      2.00000
     39       4.2670      2.00000
     40       4.4358      2.00000
     41       4.4849      2.00000
     42       4.5278      2.00000
     43       4.6864      2.00000
     44       4.7727      2.00000
     45       4.8881      2.00000
     46       4.9695      2.00000
     47       5.1254      2.00000
     48       5.2549      2.00000
     49       5.3994      2.00000
     50       5.4620      2.00000
     51       5.6119      2.00000
     52       5.7373      2.00000
     53       5.7550      2.00000
     54       6.0045      2.00000
     55       6.0826      2.00000
     56       6.3126      2.00000
     57       6.7346      0.00000
     58       6.9535     -0.00000
     59       7.1657     -0.00000
     60       7.3055     -0.00000
     61       7.4655     -0.00000
     62       7.4795     -0.00000
     63       7.6239     -0.00000
     64       7.6931     -0.00000
     65       7.7768     -0.00000
     66       7.9782     -0.00000
     67       8.1194     -0.00000
     68       8.1615     -0.00000
     69       8.2453     -0.00000
     70       8.4685     -0.00000
     71       8.6163     -0.00000
     72       8.6659     -0.00000
     73       8.8215      0.00000
     74       9.0899      0.00000
     75       9.1907      0.00000
     76       9.2906      0.00000
     77       9.3831      0.00000
     78       9.4974      0.00000
     79       9.5816      0.00000
     80       9.7531      0.00000
     81       9.8893      0.00000
     82       9.9242      0.00000
     83      10.1155      0.00000
     84      10.1419      0.00000
     85      10.2225      0.00000
     86      10.3190      0.00000
     87      10.3550      0.00000
     88      10.6029      0.00000
     89      10.6648      0.00000
     90      10.8388      0.00000
     91      10.9006      0.00000
     92      11.0104      0.00000
     93      11.1149      0.00000
     94      11.2098      0.00000
     95      11.3055      0.00000
     96      11.4517      0.00000
     97      11.5987      0.00000
     98      11.7927      0.00000
     99      11.9395      0.00000
    100      11.9899      0.00000
    101      12.1757      0.00000
    102      12.3320      0.00000
    103      12.5788      0.00000
    104      12.6581      0.00000
    105      13.2477      0.00000
    106      14.9457      0.00000
    107      15.2189      0.00000
    108      15.5784      0.00000
    109      16.1893      0.00000
    110      16.2559      0.00000
    111      16.7080      0.00000
    112      16.8129      0.00000
    113      16.9475      0.00000
    114      17.6273      0.00000
    115      17.8428      0.00000
    116      17.9942      0.00000
    117      18.1304      0.00000
    118      18.3969      0.00000
    119      18.9125      0.00000
    120      19.0375      0.00000
    121      19.2461      0.00000
    122      19.6006      0.00000
    123      19.7050      0.00000
    124      19.9468      0.00000
    125      20.0393      0.00000
    126      20.2494      0.00000
    127      20.3315      0.00000
    128      20.4567      0.00000
    129      20.4661      0.00000
    130      20.7689      0.00000
    131      20.8025      0.00000
    132      20.8133      0.00000
    133      21.0864      0.00000
    134      21.4019      0.00000
    135      21.7974      0.00000
    136      21.9407      0.00000
    137      22.1979      0.00000
    138      22.3334      0.00000
    139      22.4365      0.00000
    140      22.6059      0.00000
    141      22.8397      0.00000
    142      22.8876      0.00000
    143      23.0346      0.00000
    144      23.1618      0.00000
    145      23.4354      0.00000
    146      23.5611      0.00000
    147      23.7670      0.00000
    148      24.1121      0.00000
    149      24.2769      0.00000
    150      24.4198      0.00000
    151      24.6265      0.00000
    152      24.8169      0.00000
    153      24.8865      0.00000
    154      25.3896      0.00000
    155      25.5608      0.00000
    156      25.6621      0.00000
    157      25.7104      0.00000
    158      25.9445      0.00000
    159      26.0817      0.00000
    160      26.3388      0.00000
    161      26.5203      0.00000
    162      26.6307      0.00000
    163      26.8467      0.00000
    164      27.1267      0.00000
    165      27.3900      0.00000
    166      27.4628      0.00000
    167      27.7394      0.00000
    168      27.9024      0.00000
    169      27.9680      0.00000
    170      28.3331      0.00000
    171      28.6080      0.00000
    172      28.7298      0.00000
    173      28.9489      0.00000
    174      29.1491      0.00000
    175      29.3894      0.00000
    176      29.4727      0.00000
    177      29.7312      0.00000
    178      29.9052      0.00000
    179      30.0184      0.00000
    180      30.2832      0.00000
    181      30.5539      0.00000
    182      30.6434      0.00000
    183      30.7780      0.00000
    184      30.9926      0.00000
    185      31.1742      0.00000
    186      31.3074      0.00000
    187      31.3797      0.00000
    188      31.7564      0.00000
    189      32.0422      0.00000
    190      32.1576      0.00000
    191      32.3154      0.00000
    192      32.5592      0.00000
    193      32.7570      0.00000
    194      32.8640      0.00000
    195      33.0194      0.00000
    196      33.1467      0.00000
    197      33.3238      0.00000
    198      33.4189      0.00000
    199      33.5950      0.00000
    200      33.6717      0.00000
    201      33.8657      0.00000
    202      34.0757      0.00000
    203      34.1023      0.00000
    204      34.2289      0.00000
    205      34.2802      0.00000
    206      34.3693      0.00000
    207      34.4781      0.00000
    208      34.5968      0.00000
    209      34.7985      0.00000
    210      34.9361      0.00000
    211      35.1273      0.00000
    212      35.1342      0.00000
    213      35.3885      0.00000
    214      35.4618      0.00000
    215      35.6202      0.00000
    216      35.8099      0.00000
    217      35.9110      0.00000
    218      35.9866      0.00000
    219      36.1094      0.00000
    220      36.4459      0.00000
    221      36.5717      0.00000
    222      36.7171      0.00000
    223      37.0155      0.00000
    224      37.1847      0.00000
    225      37.2176      0.00000
    226      37.4432      0.00000
    227      37.4882      0.00000
    228      37.7803      0.00000
    229      37.8403      0.00000
    230      37.9862      0.00000
    231      38.0601      0.00000
    232      38.2361      0.00000
    233      38.3418      0.00000
    234      38.5276      0.00000
    235      38.6861      0.00000
    236      38.8092      0.00000
    237      38.9988      0.00000
    238      39.0941      0.00000
    239      39.1392      0.00000
    240      39.3086      0.00000
    241      39.3525      0.00000
    242      39.4628      0.00000
    243      39.6204      0.00000
    244      39.7759      0.00000
    245      39.8747      0.00000
    246      39.9199      0.00000
    247      40.1950      0.00000
    248      40.3913      0.00000
    249      40.6047      0.00000
    250      40.7683      0.00000
    251      40.8758      0.00000
    252      40.9855      0.00000
    253      41.0087      0.00000
    254      41.1733      0.00000
    255      41.2872      0.00000
    256      41.4733      0.00000
    257      41.5451      0.00000
    258      41.6822      0.00000
    259      41.6843      0.00000
    260      41.7202      0.00000
    261      41.7508      0.00000
    262      41.7695      0.00000
    263      41.7935      0.00000
    264      41.8391      0.00000
    265      41.8671      0.00000
    266      41.8866      0.00000
    267      41.9225      0.00000
    268      41.9445      0.00000
    269      41.9470      0.00000
    270      41.9726      0.00000
    271      41.9973      0.00000
    272      42.0242      0.00000
    273      42.0436      0.00000
    274      42.0631      0.00000
    275      42.1005      0.00000
    276      42.1195      0.00000
    277      42.1305      0.00000
    278      42.1879      0.00000
    279      42.2248      0.00000
    280      42.2574      0.00000
    281      42.2886      0.00000
    282      42.3350      0.00000
    283      42.3599      0.00000
    284      42.4153      0.00000
    285      42.4432      0.00000
    286      42.4867      0.00000
    287      42.5043      0.00000
    288      42.5472      0.00000
    289      42.6195      0.00000
    290      42.7213      0.00000
    291      42.8468      0.00000
    292      42.9677      0.00000
    293      43.0667      0.00000
    294      43.1693      0.00000
    295      43.3865      0.00000
    296      43.6386      0.00000
    297      43.7051      0.00000
    298      44.0889      0.00000
    299      44.1856      0.00000
    300      44.2861      0.00000
    301      44.3951      0.00000
    302      44.6204      0.00000
    303      44.8102      0.00000
    304      44.8643      0.00000
    305      45.0782      0.00000
    306      45.1517      0.00000
    307      45.4172      0.00000
    308      45.5498      0.00000
    309      45.7749      0.00000
    310      45.8403      0.00000
    311      46.0455      0.00000
    312      46.1101      0.00000
    313      46.2692      0.00000
    314      46.3620      0.00000
    315      46.3980      0.00000
    316      46.5009      0.00000
    317      46.6039      0.00000
    318      46.8910      0.00000
    319      47.0669      0.00000
    320      47.1198      0.00000
    321      47.2688      0.00000
    322      47.2866      0.00000
    323      47.3685      0.00000
    324      47.4263      0.00000
    325      47.4469      0.00000
    326      47.5003      0.00000
    327      47.6156      0.00000
    328      47.6754      0.00000
    329      47.7374      0.00000
    330      47.7505      0.00000
    331      47.8328      0.00000
    332      47.9368      0.00000
    333      47.9796      0.00000
    334      48.0594      0.00000
    335      48.1258      0.00000
    336      48.1891      0.00000
    337      48.3088      0.00000
    338      48.3641      0.00000
    339      48.5265      0.00000
    340      48.8182      0.00000
    341      48.9632      0.00000
    342      49.1801      0.00000
    343      49.2363      0.00000
    344      49.3040      0.00000
    345      49.5370      0.00000
    346      49.8424      0.00000
    347      50.0021      0.00000
    348      50.1092      0.00000
    349      50.2268      0.00000
    350      50.2853      0.00000
    351      50.4219      0.00000
    352      50.5700      0.00000
    353      50.8263      0.00000
    354      50.9687      0.00000
    355      51.0577      0.00000
    356      51.2461      0.00000
    357      51.3632      0.00000
    358      51.5149      0.00000
    359      51.6821      0.00000
    360      51.7815      0.00000
    361      51.8434      0.00000
    362      52.1272      0.00000
    363      52.3684      0.00000
    364      52.3976      0.00000
    365      52.7073      0.00000
    366      52.8284      0.00000
    367      52.9758      0.00000
    368      52.9888      0.00000
    369      53.0827      0.00000
    370      53.1530      0.00000
    371      53.5125      0.00000
    372      53.5638      0.00000
    373      53.7064      0.00000
    374      53.7746      0.00000
    375      53.9069      0.00000
    376      54.1708      0.00000
    377      54.2208      0.00000
    378      54.3618      0.00000
    379      54.5084      0.00000
    380      54.7059      0.00000
    381      54.8200      0.00000
    382      54.8481      0.00000
    383      54.9884      0.00000
    384      55.1167      0.00000
    385      55.3440      0.00000
    386      55.4658      0.00000
    387      55.5658      0.00000
    388      55.6817      0.00000
    389      55.9197      0.00000
    390      56.0157      0.00000
    391      56.1858      0.00000
    392      56.2709      0.00000
    393      56.5165      0.00000
    394      56.6759      0.00000
    395      56.7469      0.00000
    396      56.8667      0.00000
    397      56.9747      0.00000
    398      57.0838      0.00000
    399      57.2276      0.00000
    400      57.3001      0.00000
    401      57.4998      0.00000
    402      57.5241      0.00000
    403      57.8586      0.00000
    404      57.9183      0.00000
    405      57.9568      0.00000
    406      58.2163      0.00000
    407      58.2461      0.00000
    408      58.2917      0.00000
    409      58.3381      0.00000
    410      58.5367      0.00000
    411      58.7560      0.00000
    412      58.8757      0.00000
    413      58.8968      0.00000
    414      59.1690      0.00000
    415      59.3881      0.00000
    416      59.5607      0.00000
    417      59.6629      0.00000
    418      59.7983      0.00000
    419      59.8356      0.00000
    420      60.0809      0.00000
    421      60.1711      0.00000
    422      60.2305      0.00000
    423      60.4216      0.00000
    424      60.5242      0.00000
    425      60.6075      0.00000
    426      60.7423      0.00000
    427      60.9140      0.00000
    428      61.0320      0.00000
    429      61.2176      0.00000
    430      61.3239      0.00000
    431      61.4247      0.00000
    432      61.6670      0.00000
    433      61.6850      0.00000
    434      61.7194      0.00000
    435      61.9096      0.00000
    436      62.0959      0.00000
    437      62.3652      0.00000
    438      62.4369      0.00000
    439      62.6150      0.00000
    440      62.6910      0.00000
    441      62.8278      0.00000
    442      62.9570      0.00000
    443      63.0584      0.00000
    444      63.2975      0.00000
    445      63.3796      0.00000
    446      63.4636      0.00000
    447      63.6199      0.00000
    448      63.8035      0.00000
    449      63.8997      0.00000
    450      63.9426      0.00000
    451      64.1046      0.00000
    452      64.3221      0.00000
    453      64.3968      0.00000
    454      64.4900      0.00000
    455      64.5522      0.00000
    456      64.6414      0.00000
    457      64.8480      0.00000
    458      64.8736      0.00000
    459      64.9436      0.00000
    460      65.0922      0.00000
    461      65.1921      0.00000
    462      65.3987      0.00000
    463      65.4937      0.00000
    464      65.6193      0.00000
    465      65.9038      0.00000
    466      65.9875      0.00000
    467      66.1259      0.00000
    468      66.3530      0.00000
    469      66.4838      0.00000
    470      66.5506      0.00000
    471      66.7340      0.00000
    472      66.8612      0.00000
    473      67.1336      0.00000
    474      67.2468      0.00000
    475      67.3743      0.00000
    476      67.5987      0.00000
    477      67.8645      0.00000
    478      68.1689      0.00000
    479      68.3755      0.00000
    480      68.4764      0.00000
    481      68.5480      0.00000
    482      68.7678      0.00000
    483      69.0366      0.00000
    484      69.1457      0.00000
    485      69.2746      0.00000
    486      69.3905      0.00000
    487      69.6731      0.00000
    488      69.9526      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
 -7.285   0.032   0.023  -0.012   0.006  -7.510   0.032   0.023
  0.032  -7.274   0.003  -0.029   0.008   0.032  -7.498   0.003
  0.023   0.003  -7.269   0.011  -0.005   0.023   0.003  -7.494
 -0.012  -0.029   0.011  -7.252   0.021  -0.012  -0.029   0.011
  0.006   0.008  -0.005   0.021  -7.291   0.006   0.008  -0.005
 -7.510   0.032   0.023  -0.012   0.006  -7.724   0.031   0.022
  0.032  -7.498   0.003  -0.029   0.008   0.031  -7.713   0.003
  0.023   0.003  -7.494   0.011  -0.005   0.022   0.003  -7.708
 -0.012  -0.029   0.011  -7.477   0.021  -0.012  -0.029   0.011
  0.006   0.008  -0.005   0.021  -7.515   0.005   0.008  -0.005
  0.022   0.007  -0.009  -0.018  -0.009   0.022   0.008  -0.009
  0.044   0.014  -0.017  -0.035  -0.018   0.044   0.014  -0.017
  0.014   0.016  -0.027   0.004  -0.052   0.014   0.016  -0.028
  0.004   0.045   0.004   0.011  -0.005   0.004   0.046   0.004
  0.040   0.004  -0.007   0.005   0.008   0.040   0.004  -0.007
  0.020   0.020  -0.036   0.005  -0.069   0.021   0.020  -0.036
  0.005   0.060   0.006   0.016  -0.006   0.005   0.061   0.006
  0.054   0.005  -0.010   0.008   0.013   0.054   0.005  -0.010
 total augmentation occupancy for first ion, spin component:           1
  2.053  -0.210  -0.105   0.229   0.425  -3.155   0.300   0.202  -0.357  -0.514  -0.088  -0.017  -0.007  -0.009  -0.106  -0.004
 -0.210   2.315   0.455   0.258  -0.058   0.310  -3.325  -0.537  -0.413   0.053  -0.135   0.000   0.075  -0.078  -0.001  -0.016
 -0.105   0.455   1.736   0.115   0.051   0.216  -0.546  -2.584  -0.151  -0.193  -0.036   0.018  -0.025  -0.049   0.026   0.013
  0.229   0.258   0.115   1.696   0.159  -0.353  -0.396  -0.143  -2.585  -0.193  -0.116   0.009  -0.046  -0.049   0.043   0.001
  0.425  -0.058   0.051   0.159   1.767  -0.525   0.054  -0.183  -0.183  -2.724   0.027   0.017   0.007   0.001  -0.118   0.018
 -3.155   0.310   0.216  -0.353  -0.525   5.153  -0.213  -0.380   0.437   0.583   0.128   0.044   0.015  -0.003   0.112   0.009
  0.300  -3.325  -0.546  -0.396   0.054  -0.213   5.249   0.692   0.407  -0.122   0.248   0.019  -0.051   0.079   0.019   0.023
  0.202  -0.537  -2.584  -0.143  -0.183  -0.380   0.692   4.308   0.120   0.446   0.014  -0.030   0.019   0.071  -0.039  -0.022
 -0.357  -0.413  -0.151  -2.585  -0.183   0.437   0.407   0.120   4.477   0.187   0.099  -0.032   0.042   0.069  -0.104   0.001
 -0.514   0.053  -0.193  -0.193  -2.724   0.583  -0.122   0.446   0.187   4.591  -0.125  -0.034  -0.024  -0.033   0.155  -0.034
 -0.088  -0.135  -0.036  -0.116   0.027   0.128   0.248   0.014   0.099  -0.125   2.001  -0.075   0.019   0.018   0.054   0.009
 -0.017   0.000   0.018   0.009   0.017   0.044   0.019  -0.030  -0.032  -0.034  -0.075   0.006   0.001   0.002  -0.001   0.000
 -0.007   0.075  -0.025  -0.046   0.007   0.015  -0.051   0.019   0.042  -0.024   0.019   0.001   0.301   0.004   0.025  -0.030
 -0.009  -0.078  -0.049  -0.049   0.001  -0.003   0.079   0.071   0.069  -0.033   0.018   0.002   0.004   0.298   0.017   0.002
 -0.106  -0.001   0.026   0.043  -0.118   0.112   0.019  -0.039  -0.104   0.155   0.054  -0.001   0.025   0.017   0.273  -0.002
 -0.004  -0.016   0.013   0.001   0.018   0.009   0.023  -0.022   0.001  -0.034   0.009   0.000  -0.030   0.002  -0.002   0.004
 -0.000  -0.002   0.005   0.001   0.003   0.006   0.014  -0.006  -0.003  -0.003   0.003  -0.000   0.002  -0.033  -0.002  -0.000
  0.001  -0.001  -0.002  -0.008   0.013   0.008   0.003   0.001   0.015  -0.018  -0.004   0.000  -0.001  -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
 -----------------------------------------------------------------------------------------------
   0.296E+02 0.515E+02 0.677E+02   -.298E+02 -.542E+02 -.683E+02   -.132E+01 0.948E+00 0.175E+00   -.530E-02 0.374E-02 0.487E-03
   0.343E+02 -.651E+02 0.407E+02   -.341E+02 0.676E+02 -.415E+02   -.106E+01 -.432E+00 0.223E+01   -.820E-03 0.120E-02 -.382E-02
   -.549E+02 -.227E+02 -.282E+02   0.541E+02 0.232E+02 0.295E+02   0.154E+01 0.142E+01 0.205E+00   0.320E-02 -.300E-02 -.164E-02
   0.402E+02 0.337E+00 -.572E+02   -.367E+02 0.144E+01 0.564E+02   -.284E+01 -.131E+01 -.290E+00   0.335E-02 -.425E-02 -.377E-02
   0.656E+02 -.289E+02 0.950E+02   -.647E+02 0.256E+02 -.940E+02   -.571E+00 0.129E+01 0.357E+00   0.174E-01 -.591E-02 0.106E-01
   0.187E+02 0.640E+02 -.132E+03   -.192E+02 -.657E+02 0.133E+03   0.886E+00 0.167E+01 -.866E+00   0.202E-01 0.245E-02 -.109E-01
   -.693E+02 -.404E+02 -.266E+01   0.700E+02 0.405E+02 0.553E+01   -.704E+00 -.155E+01 -.128E+01   0.318E-03 0.524E-02 -.702E-02
   -.211E+02 0.492E+02 -.886E+02   0.195E+02 -.494E+02 0.894E+02   0.279E+00 0.210E+00 -.657E+00   -.144E-01 0.260E-02 -.535E-02
   -.444E+02 -.252E+02 0.394E+02   0.446E+02 0.263E+02 -.399E+02   0.150E+01 0.764E-01 -.139E+01   -.718E-02 -.253E-02 0.302E-02
   0.399E+02 0.160E+01 0.145E+02   -.399E+02 -.106E+01 -.154E+02   -.101E+01 0.130E+01 -.315E+00   0.181E-02 0.353E-03 0.175E-02
   0.157E+02 -.170E+02 -.413E+01   -.150E+02 0.173E+02 0.443E+01   -.427E+00 -.424E+00 -.893E-02   -.857E-04 -.778E-04 0.301E-02
   -.322E+02 -.967E+01 -.345E+02   0.315E+02 0.931E+01 0.358E+02   0.689E+00 -.125E+00 -.108E+01   -.861E-02 -.109E-02 -.259E-02
   -.107E+02 0.267E+02 -.891E+01   0.108E+02 -.270E+02 0.983E+01   0.128E+00 -.352E+00 -.130E+01   -.227E-02 -.311E-03 0.253E-02
   0.107E+02 -.155E+02 -.780E+01   -.128E+02 0.159E+02 0.833E+01   -.133E-02 -.860E+00 -.106E+01   0.596E-02 -.605E-03 -.175E-02
   0.175E+02 0.312E+02 0.859E+02   -.184E+02 -.311E+02 -.870E+02   0.880E+00 0.360E+00 -.101E+01   0.750E-02 0.363E-02 0.412E-02
   -.398E+02 -.197E+01 0.253E+02   0.400E+02 0.127E+01 -.263E+02   0.219E+01 -.344E+00 0.161E+01   -.499E-02 0.184E-02 0.493E-02
 -----------------------------------------------------------------------------------------------
   -.188E+00 -.189E+01 0.469E+01   0.426E-13 0.178E-13 -.135E-12   0.166E+00 0.187E+01 -.468E+01   0.160E-01 0.327E-02 -.636E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17762      2.37693      0.89544        -1.531917     -1.769407     -0.479942
      1.78788      4.48351      1.54656        -0.869928      2.067407      1.408196
      4.99905      1.06518      2.11111         0.750843      1.941996      1.511945
      2.32958      0.24266      2.67186         0.742091      0.466016     -1.059782
      3.48718      0.21264      0.29817         0.326418     -1.945628      1.293486
      3.38358      3.01173      2.84717         0.487617     -0.097274      0.683959
      5.04373      4.77931      1.79009        -0.009901     -1.459986      1.589903
      0.32041      3.17447      3.33759        -1.272203      0.013012      0.144549
      0.20868      0.03057      0.45875         1.644647      1.231363     -1.973192
      2.44653      1.58536      5.03365        -1.010372      1.836950     -1.201634
      2.07931      4.77347      4.98301         0.274038     -0.110300      0.291266
      0.21811      0.01517      3.72836         0.072425     -0.478093      0.187947
      5.55638      1.83171      5.28462         0.234950     -0.608356     -0.382501
      4.49784      5.67020      4.43498        -2.161451     -0.472730     -0.529400
      3.71183      3.37552      0.06872        -0.070813      0.417141     -2.100630
      6.10293      4.26889      5.83541         2.387742     -1.040519      0.615000
 -----------------------------------------------------------------------------------
    total drift:                               -0.005813     -0.008407     -0.000830


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.20863113 eV

  energy  without entropy=     -176.21312860  energy(sigma->0) =     -176.21013029
 
 d Force =-0.2165832E-01[-0.309E-01,-0.124E-01]  d Energy =-0.2154699E-01-0.111E-03
 d Force =-0.1390307E+01[-0.151E+01,-0.127E+01]  d Ewald  =-0.1390254E+01-0.524E-04


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


    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  =      -176.208631  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.463611 eV

  maximum distance moved by ions :      0.23E-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= 2.003 BETA=-1.010
     LOOP+:  cpu time    3.44: real time    3.46


----------------------------------------- Iteration   40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.38: real time    1.38
       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    1.42: real time    1.42

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.2024488E-01  (-0.2264432E-03)
 number of electron     112.0000029 magnetization 
 augmentation part       25.2683037 magnetization 

 Broyden mixing:
  rms(total) = 0.26553E-02    rms(broyden)= 0.26497E-02
  rms(prec ) = 0.31931E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.85452307
  -Hartree energ DENC   =      -937.51410302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.21403015
  PAW double counting   =     15385.74759142   -14533.10373932
  entropy T*S    EENTRO =         0.00449809
  eigenvalues    EBANDS =      -259.58521417
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.18838975 eV

  energy without entropy =     -176.19288784  energy(sigma->0) =     -176.18988911


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4959805E-03  (-0.5324265E-03)
 number of electron     112.0000029 magnetization 
 augmentation part       25.2684733 magnetization 

 Broyden mixing:
  rms(total) = 0.21735E-02    rms(broyden)= 0.21706E-02
  rms(prec ) = 0.32018E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7382
  0.7382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.85452307
  -Hartree energ DENC   =      -937.51797533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.21350381
  PAW double counting   =     15385.73114598   -14533.08725462
  entropy T*S    EENTRO =         0.00449810
  eigenvalues    EBANDS =      -259.58240345
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.18888573 eV

  energy without entropy =     -176.19338383  energy(sigma->0) =     -176.19038510


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




----------------------------------------- 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    0.34: 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  :   840
 total energy-change (2. order) : 0.1738600E-04  (-0.1043364E-04)
 number of electron     112.0000029 magnetization 
 augmentation part       25.2684733 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6540.85452307
  -Hartree energ DENC   =      -937.51475607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.21389322
  PAW double counting   =     15385.63303008   -14532.98916508
  entropy T*S    EENTRO =         0.00449810
  eigenvalues    EBANDS =      -259.58518955
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.18886834 eV

  energy without entropy =     -176.19336644  energy(sigma->0) =     -176.19036771


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




 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 -36.7014       2 -36.6515       3 -36.5349       4 -36.2853       5 -34.0117
       6 -33.9003       7 -33.7882       8 -33.9210       9 -34.5710      10 -35.0763
      11 -34.7355      12 -34.3646      13 -38.6322      14 -38.6943      15 -38.7299
      16 -38.3410
 
 
 
 E-fermi :   6.6823     XC(G=0): -12.6414     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7094      2.00000
      2     -24.6162      2.00000
      3     -24.4252      2.00000
      4     -24.4191      2.00000
      5     -24.3436      2.00000
      6     -24.3211      2.00000
      7     -24.2984      2.00000
      8     -24.2344      2.00000
      9     -24.1954      2.00000
     10     -24.1352      2.00000
     11     -23.8921      2.00000
     12     -23.7408      2.00000
     13      -1.4315      2.00000
     14       1.2040      2.00000
     15       1.3225      2.00000
     16       1.4823      2.00000
     17       1.7894      2.00000
     18       1.8356      2.00000
     19       2.0168      2.00000
     20       2.0510      2.00000
     21       2.2006      2.00000
     22       2.3570      2.00000
     23       2.4484      2.00000
     24       2.5913      2.00000
     25       2.6601      2.00000
     26       2.9002      2.00000
     27       2.9635      2.00000
     28       3.0965      2.00000
     29       3.2361      2.00000
     30       3.2627      2.00000
     31       3.3020      2.00000
     32       3.5025      2.00000
     33       3.5141      2.00000
     34       3.6276      2.00000
     35       3.7499      2.00000
     36       3.9186      2.00000
     37       4.0001      2.00000
     38       4.1609      2.00000
     39       4.2718      2.00000
     40       4.4391      2.00000
     41       4.4872      2.00000
     42       4.5195      2.00000
     43       4.6837      2.00000
     44       4.7748      2.00000
     45       4.8925      2.00000
     46       4.9798      2.00000
     47       5.1165      2.00000
     48       5.2572      2.00000
     49       5.3932      2.00000
     50       5.4650      2.00000
     51       5.6068      2.00000
     52       5.7300      2.00000
     53       5.7528      2.00000
     54       6.0033      2.00000
     55       6.0842      2.00000
     56       6.3186      2.00000
     57       6.7476      0.00001
     58       6.9586     -0.00001
     59       7.1660     -0.00000
     60       7.3058     -0.00000
     61       7.4496     -0.00000
     62       7.4860     -0.00000
     63       7.6212     -0.00000
     64       7.6959     -0.00000
     65       7.7942     -0.00000
     66       7.9801     -0.00000
     67       8.1270     -0.00000
     68       8.1698     -0.00000
     69       8.2497     -0.00000
     70       8.4738     -0.00000
     71       8.6137     -0.00000
     72       8.6628     -0.00000
     73       8.8096      0.00000
     74       9.1011      0.00000
     75       9.1835      0.00000
     76       9.2897      0.00000
     77       9.3757      0.00000
     78       9.4995      0.00000
     79       9.5727      0.00000
     80       9.7522      0.00000
     81       9.9019      0.00000
     82       9.9210      0.00000
     83      10.1108      0.00000
     84      10.1400      0.00000
     85      10.2196      0.00000
     86      10.3135      0.00000
     87      10.3519      0.00000
     88      10.5975      0.00000
     89      10.6576      0.00000
     90      10.8464      0.00000
     91      10.9057      0.00000
     92      11.0172      0.00000
     93      11.1154      0.00000
     94      11.2125      0.00000
     95      11.3182      0.00000
     96      11.4444      0.00000
     97      11.6054      0.00000
     98      11.7876      0.00000
     99      11.9383      0.00000
    100      11.9937      0.00000
    101      12.1835      0.00000
    102      12.3296      0.00000
    103      12.5702      0.00000
    104      12.6663      0.00000
    105      13.2483      0.00000
    106      14.9291      0.00000
    107      15.2251      0.00000
    108      15.5773      0.00000
    109      16.1825      0.00000
    110      16.2660      0.00000
    111      16.7227      0.00000
    112      16.7960      0.00000
    113      16.9588      0.00000
    114      17.6369      0.00000
    115      17.8409      0.00000
    116      17.9817      0.00000
    117      18.1309      0.00000
    118      18.4094      0.00000
    119      18.8990      0.00000
    120      19.0411      0.00000
    121      19.2481      0.00000
    122      19.6022      0.00000
    123      19.7009      0.00000
    124      19.9441      0.00000
    125      20.0491      0.00000
    126      20.2532      0.00000
    127      20.3333      0.00000
    128      20.4508      0.00000
    129      20.4768      0.00000
    130      20.7734      0.00000
    131      20.7965      0.00000
    132      20.8227      0.00000
    133      21.0957      0.00000
    134      21.4069      0.00000
    135      21.7906      0.00000
    136      21.9511      0.00000
    137      22.2016      0.00000
    138      22.3377      0.00000
    139      22.4379      0.00000
    140      22.5996      0.00000
    141      22.8487      0.00000
    142      22.8887      0.00000
    143      23.0380      0.00000
    144      23.1575      0.00000
    145      23.4523      0.00000
    146      23.5773      0.00000
    147      23.7710      0.00000
    148      24.1178      0.00000
    149      24.2855      0.00000
    150      24.4290      0.00000
    151      24.6212      0.00000
    152      24.8396      0.00000
    153      24.9040      0.00000
    154      25.3874      0.00000
    155      25.5529      0.00000
    156      25.6568      0.00000
    157      25.7299      0.00000
    158      25.9456      0.00000
    159      26.0762      0.00000
    160      26.3361      0.00000
    161      26.5286      0.00000
    162      26.6197      0.00000
    163      26.8415      0.00000
    164      27.1287      0.00000
    165      27.3927      0.00000
    166      27.4518      0.00000
    167      27.7552      0.00000
    168      27.9156      0.00000
    169      27.9783      0.00000
    170      28.3165      0.00000
    171      28.6074      0.00000
    172      28.7267      0.00000
    173      28.9635      0.00000
    174      29.1535      0.00000
    175      29.3786      0.00000
    176      29.4727      0.00000
    177      29.7214      0.00000
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    181      30.5635      0.00000
    182      30.6561      0.00000
    183      30.7568      0.00000
    184      30.9863      0.00000
    185      31.1745      0.00000
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    215      35.6222      0.00000
    216      35.8360      0.00000
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    240      39.3111      0.00000
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    242      39.4560      0.00000
    243      39.6340      0.00000
    244      39.7829      0.00000
    245      39.8816      0.00000
    246      39.9426      0.00000
    247      40.1924      0.00000
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    249      40.6051      0.00000
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    255      41.3106      0.00000
    256      41.4663      0.00000
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    264      41.8420      0.00000
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    267      41.9223      0.00000
    268      41.9430      0.00000
    269      41.9515      0.00000
    270      41.9693      0.00000
    271      41.9989      0.00000
    272      42.0261      0.00000
    273      42.0462      0.00000
    274      42.0623      0.00000
    275      42.1042      0.00000
    276      42.1234      0.00000
    277      42.1344      0.00000
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    280      42.2599      0.00000
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    299      44.1702      0.00000
    300      44.2791      0.00000
    301      44.4007      0.00000
    302      44.6138      0.00000
    303      44.7808      0.00000
    304      44.8969      0.00000
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    310      45.8303      0.00000
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    329      47.7459      0.00000
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    331      47.8332      0.00000
    332      47.9369      0.00000
    333      47.9866      0.00000
    334      48.0601      0.00000
    335      48.1190      0.00000
    336      48.1910      0.00000
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    338      48.3531      0.00000
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    340      48.8212      0.00000
    341      48.9609      0.00000
    342      49.1534      0.00000
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    344      49.3063      0.00000
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    350      50.2854      0.00000
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    401      57.4985      0.00000
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    413      58.8871      0.00000
    414      59.1690      0.00000
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    416      59.5674      0.00000
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    420      60.1040      0.00000
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    422      60.2479      0.00000
    423      60.4249      0.00000
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    425      60.6086      0.00000
    426      60.7422      0.00000
    427      60.9088      0.00000
    428      61.0331      0.00000
    429      61.2398      0.00000
    430      61.3161      0.00000
    431      61.4129      0.00000
    432      61.6449      0.00000
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    436      62.0954      0.00000
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    439      62.6171      0.00000
    440      62.6925      0.00000
    441      62.8309      0.00000
    442      62.9593      0.00000
    443      63.0450      0.00000
    444      63.2896      0.00000
    445      63.3659      0.00000
    446      63.4634      0.00000
    447      63.5992      0.00000
    448      63.7935      0.00000
    449      63.8980      0.00000
    450      63.9552      0.00000
    451      64.1059      0.00000
    452      64.3284      0.00000
    453      64.3835      0.00000
    454      64.4751      0.00000
    455      64.5399      0.00000
    456      64.6261      0.00000
    457      64.8357      0.00000
    458      64.8777      0.00000
    459      64.9671      0.00000
    460      65.1127      0.00000
    461      65.1796      0.00000
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    467      66.1401      0.00000
    468      66.3594      0.00000
    469      66.4771      0.00000
    470      66.5532      0.00000
    471      66.7235      0.00000
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    473      67.1179      0.00000
    474      67.2587      0.00000
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    477      67.8796      0.00000
    478      68.1649      0.00000
    479      68.3593      0.00000
    480      68.4654      0.00000
    481      68.5429      0.00000
    482      68.7848      0.00000
    483      69.0562      0.00000
    484      69.1740      0.00000
    485      69.3338      0.00000
    486      69.3925      0.00000
    487      69.6251      0.00000
    488      69.9726      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
 -7.283   0.032   0.024  -0.011   0.006  -7.508   0.031   0.023
  0.032  -7.272   0.003  -0.030   0.008   0.031  -7.497   0.003
  0.024   0.003  -7.267   0.011  -0.005   0.023   0.003  -7.492
 -0.011  -0.030   0.011  -7.249   0.021  -0.011  -0.030   0.011
  0.006   0.008  -0.005   0.021  -7.289   0.006   0.008  -0.005
 -7.508   0.031   0.023  -0.011   0.006  -7.722   0.031   0.023
  0.031  -7.497   0.003  -0.030   0.008   0.031  -7.711   0.003
  0.023   0.003  -7.492   0.011  -0.005   0.023   0.003  -7.706
 -0.011  -0.030   0.011  -7.474   0.020  -0.011  -0.029   0.011
  0.006   0.008  -0.005   0.020  -7.513   0.005   0.007  -0.005
  0.022   0.007  -0.009  -0.017  -0.009   0.022   0.007  -0.009
  0.045   0.013  -0.017  -0.035  -0.018   0.045   0.014  -0.017
  0.015   0.014  -0.026   0.004  -0.050   0.015   0.014  -0.026
  0.004   0.043   0.001   0.012  -0.005   0.004   0.044   0.001
  0.038   0.004  -0.007   0.003   0.009   0.039   0.004  -0.007
  0.021   0.017  -0.034   0.005  -0.066   0.021   0.018  -0.035
  0.005   0.058   0.002   0.018  -0.006   0.005   0.058   0.002
  0.052   0.005  -0.010   0.005   0.014   0.052   0.005  -0.010
 total augmentation occupancy for first ion, spin component:           1
  2.075  -0.205  -0.114   0.231   0.428  -3.181   0.294   0.214  -0.358  -0.517  -0.100  -0.017  -0.011  -0.008  -0.105  -0.003
 -0.205   2.314   0.449   0.271  -0.054   0.304  -3.323  -0.533  -0.428   0.051  -0.138   0.000   0.080  -0.075  -0.001  -0.017
 -0.114   0.449   1.744   0.122   0.044   0.227  -0.542  -2.597  -0.156  -0.181  -0.032   0.017  -0.025  -0.044   0.029   0.012
  0.231   0.271   0.122   1.709   0.160  -0.354  -0.412  -0.147  -2.601  -0.196  -0.123   0.009  -0.046  -0.050   0.047   0.001
  0.428  -0.054   0.044   0.160   1.782  -0.527   0.052  -0.172  -0.185  -2.745   0.018   0.017   0.006   0.001  -0.119   0.018
 -3.181   0.304   0.227  -0.354  -0.527   5.183  -0.207  -0.394   0.438   0.586   0.141   0.044   0.019  -0.004   0.111   0.009
  0.294  -3.323  -0.542  -0.412   0.052  -0.207   5.246   0.689   0.426  -0.121   0.251   0.018  -0.056   0.076   0.019   0.022
  0.214  -0.533  -2.597  -0.147  -0.172  -0.394   0.689   4.321   0.124   0.432   0.008  -0.029   0.018   0.065  -0.042  -0.021
 -0.358  -0.428  -0.156  -2.601  -0.185   0.438   0.426   0.124   4.503   0.191   0.102  -0.032   0.042   0.070  -0.110   0.001
 -0.517   0.051  -0.181  -0.196  -2.745   0.586  -0.121   0.432   0.191   4.618  -0.113  -0.035  -0.023  -0.033   0.156  -0.033
 -0.100  -0.138  -0.032  -0.123   0.018   0.141   0.251   0.008   0.102  -0.113   2.009  -0.076   0.020   0.014   0.054   0.009
 -0.017   0.000   0.017   0.009   0.017   0.044   0.018  -0.029  -0.032  -0.035  -0.076   0.006   0.001   0.002  -0.001   0.000
 -0.011   0.080  -0.025  -0.046   0.006   0.019  -0.056   0.018   0.042  -0.023   0.020   0.001   0.301   0.004   0.027  -0.030
 -0.008  -0.075  -0.044  -0.050   0.001  -0.004   0.076   0.065   0.070  -0.033   0.014   0.002   0.004   0.300   0.017   0.002
 -0.105  -0.001   0.029   0.047  -0.119   0.111   0.019  -0.042  -0.110   0.156   0.054  -0.001   0.027   0.017   0.274  -0.002
 -0.003  -0.017   0.012   0.001   0.018   0.009   0.022  -0.021   0.001  -0.033   0.009   0.000  -0.030   0.002  -0.002   0.004
 -0.000  -0.002   0.005   0.000   0.003   0.006   0.014  -0.007  -0.002  -0.004   0.003  -0.000   0.001  -0.033  -0.002  -0.000
  0.001  -0.001  -0.003  -0.008   0.013   0.008   0.003   0.002   0.015  -0.017  -0.003   0.000  -0.001  -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
 -----------------------------------------------------------------------------------------------
   0.305E+02 0.511E+02 0.660E+02   -.308E+02 -.536E+02 -.665E+02   -.131E+01 0.879E+00 0.243E+00   -.293E-02 0.134E-02 0.118E-02
   0.358E+02 -.658E+02 0.406E+02   -.357E+02 0.683E+02 -.414E+02   -.106E+01 -.389E+00 0.221E+01   -.963E-03 0.191E-02 -.109E-02
   -.553E+02 -.246E+02 -.302E+02   0.546E+02 0.251E+02 0.315E+02   0.149E+01 0.141E+01 0.241E+00   0.165E-02 -.231E-02 -.188E-03
   0.402E+02 -.344E+00 -.578E+02   -.366E+02 0.209E+01 0.570E+02   -.282E+01 -.132E+01 -.272E+00   0.225E-02 -.206E-02 -.113E-02
   0.673E+02 -.307E+02 0.970E+02   -.667E+02 0.276E+02 -.964E+02   -.462E+00 0.122E+01 0.538E+00   0.970E-02 -.102E-02 0.321E-02
   0.172E+02 0.658E+02 -.135E+03   -.175E+02 -.678E+02 0.137E+03   0.855E+00 0.186E+01 -.912E+00   0.833E-02 -.151E-03 -.200E-02
   -.706E+02 -.383E+02 -.449E+01   0.713E+02 0.383E+02 0.742E+01   -.711E+00 -.151E+01 -.125E+01   0.774E-03 0.358E-02 -.378E-02
   -.202E+02 0.505E+02 -.877E+02   0.187E+02 -.508E+02 0.883E+02   0.266E+00 0.137E+00 -.612E+00   -.811E-02 0.476E-04 -.455E-02
   -.452E+02 -.250E+02 0.391E+02   0.454E+02 0.261E+02 -.397E+02   0.154E+01 0.899E-01 -.141E+01   -.404E-02 -.175E-02 0.182E-02
   0.382E+02 0.204E+01 0.151E+02   -.382E+02 -.160E+01 -.159E+02   -.982E+00 0.130E+01 -.356E+00   0.154E-02 -.349E-03 0.679E-04
   0.146E+02 -.168E+02 -.336E+01   -.139E+02 0.171E+02 0.366E+01   -.377E+00 -.481E+00 -.435E-01   0.781E-04 0.354E-03 0.936E-03
   -.319E+02 -.107E+02 -.340E+02   0.312E+02 0.104E+02 0.352E+02   0.682E+00 -.356E-01 -.110E+01   -.476E-02 -.447E-03 -.172E-02
   -.947E+01 0.258E+02 -.736E+01   0.959E+01 -.260E+02 0.826E+01   0.237E-01 -.271E+00 -.134E+01   -.179E-02 -.119E-02 -.144E-03
   0.113E+02 -.152E+02 -.673E+01   -.136E+02 0.156E+02 0.725E+01   -.111E-01 -.935E+00 -.111E+01   0.352E-02 -.103E-03 -.126E-02
   0.160E+02 0.313E+02 0.882E+02   -.168E+02 -.312E+02 -.893E+02   0.102E+01 0.339E+00 -.117E+01   0.418E-02 0.116E-02 0.136E-02
   -.387E+02 -.120E+01 0.251E+02   0.389E+02 0.475E+00 -.261E+02   0.220E+01 -.359E+00 0.170E+01   -.372E-02 0.213E-02 0.211E-02
 -----------------------------------------------------------------------------------------------
   -.350E+00 -.194E+01 0.465E+01   0.711E-14 -.283E-13 -.110E-12   0.339E+00 0.193E+01 -.465E+01   0.570E-02 0.115E-02 -.518E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17898      2.37140      0.88693        -1.601882     -1.711968     -0.291314
      1.78713      4.47921      1.54652        -0.986602      2.149407      1.370551
      5.00389      1.06520      2.10211         0.709084      1.983211      1.626934
      2.33216      0.24248      2.67394         0.787236      0.421203     -1.062296
      3.49293      0.20454      0.30149         0.164769     -1.801202      1.122613
      3.37844      3.01450      2.83335         0.585318     -0.135422      0.876741
      5.04328      4.78226      1.78693        -0.019163     -1.519395      1.670091
      0.31728      3.18022      3.34231        -1.256677     -0.109781      0.016823
      0.21080      0.02925      0.45994         1.723383      1.200358     -2.005382
      2.44284      1.59090      5.03406        -0.959420      1.740278     -1.154706
      2.07754      4.77634      4.98529         0.314715     -0.165575      0.256467
      0.22175      0.01105      3.73037         0.041788     -0.350703      0.140935
      5.56303      1.82816      5.29000         0.140461     -0.485443     -0.446667
      4.50036      5.67711      4.43566        -2.222270     -0.552980     -0.593398
      3.70168      3.37060      0.07196         0.230326      0.415285     -2.249650
      6.10091      4.27104      5.83284         2.344151     -1.083821      0.717878
 -----------------------------------------------------------------------------------
    total drift:                               -0.004785     -0.006549     -0.004379


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.18886834 eV

  energy  without entropy=     -176.19336644  energy(sigma->0) =     -176.19036771
 
 d Force =-0.1985454E-01[-0.292E-01,-0.105E-01]  d Energy =-0.1976279E-01-0.918E-04
 d Force =-0.1456358E+01[-0.157E+01,-0.134E+01]  d Ewald  =-0.1456325E+01-0.328E-04


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


    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  =      -176.188868  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.443848 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.009
     LOOP+:  cpu time    3.50: real time    3.52


----------------------------------------- Iteration   41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: 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  :  1624
 total energy-change (2. order) : 0.1800225E-01  (-0.1530063E-03)
 number of electron     112.0000039 magnetization 
 augmentation part       25.2686116 magnetization 

 Broyden mixing:
  rms(total) = 0.36346E-02    rms(broyden)= 0.36314E-02
  rms(prec ) = 0.38492E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6539.36828990
  -Hartree energ DENC   =      -938.94241941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.19942260
  PAW double counting   =     15396.45235430   -14543.83230193
  entropy T*S    EENTRO =         0.00449696
  eigenvalues    EBANDS =      -259.61643136
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.17088348 eV

  energy without entropy =     -176.17538044  energy(sigma->0) =     -176.17238247


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




----------------------------------------- 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    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3112329E-03  (-0.3464302E-03)
 number of electron     112.0000039 magnetization 
 augmentation part       25.2685799 magnetization 

 Broyden mixing:
  rms(total) = 0.25404E-02    rms(broyden)= 0.25387E-02
  rms(prec ) = 0.30522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2781
  1.2781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6539.36828990
  -Hartree energ DENC   =      -938.93833495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.19974523
  PAW double counting   =     15395.83360527   -14543.21358703
  entropy T*S    EENTRO =         0.00449885
  eigenvalues    EBANDS =      -259.62047219
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.17119471 eV

  energy without entropy =     -176.17569356  energy(sigma->0) =     -176.17269433


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




----------------------------------------- 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    0.32: 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  :   816
 total energy-change (2. order) : 0.5540832E-05  (-0.8670244E-05)
 number of electron     112.0000039 magnetization 
 augmentation part       25.2685799 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6539.36828990
  -Hartree energ DENC   =      -938.94116981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.19945649
  PAW double counting   =     15395.53475341   -14542.91412184
  entropy T*S    EENTRO =         0.00449886
  eigenvalues    EBANDS =      -259.61853386
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.17118917 eV

  energy without entropy =     -176.17568803  energy(sigma->0) =     -176.17268879


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




 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 -36.6942       2 -36.6502       3 -36.5446       4 -36.2859       5 -34.0075
       6 -33.9022       7 -33.7879       8 -33.9207       9 -34.5619      10 -35.0773
      11 -34.7321      12 -34.3618      13 -38.6314      14 -38.6869      15 -38.7270
      16 -38.3398
 
 
 
 E-fermi :   6.6945     XC(G=0): -12.6406     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7143      2.00000
      2     -24.6199      2.00000
      3     -24.4228      2.00000
      4     -24.4162      2.00000
      5     -24.3429      2.00000
      6     -24.3175      2.00000
      7     -24.2978      2.00000
      8     -24.2348      2.00000
      9     -24.1949      2.00000
     10     -24.1392      2.00000
     11     -23.8856      2.00000
     12     -23.7398      2.00000
     13      -1.4313      2.00000
     14       1.2014      2.00000
     15       1.3206      2.00000
     16       1.4798      2.00000
     17       1.7861      2.00000
     18       1.8297      2.00000
     19       2.0176      2.00000
     20       2.0514      2.00000
     21       2.1965      2.00000
     22       2.3606      2.00000
     23       2.4445      2.00000
     24       2.5895      2.00000
     25       2.6608      2.00000
     26       2.8985      2.00000
     27       2.9613      2.00000
     28       3.0880      2.00000
     29       3.2381      2.00000
     30       3.2636      2.00000
     31       3.3009      2.00000
     32       3.5029      2.00000
     33       3.5067      2.00000
     34       3.6242      2.00000
     35       3.7474      2.00000
     36       3.9271      2.00000
     37       4.0041      2.00000
     38       4.1730      2.00000
     39       4.2758      2.00000
     40       4.4439      2.00000
     41       4.4903      2.00000
     42       4.5108      2.00000
     43       4.6794      2.00000
     44       4.7777      2.00000
     45       4.8962      2.00000
     46       4.9888      2.00000
     47       5.1090      2.00000
     48       5.2595      2.00000
     49       5.3870      2.00000
     50       5.4687      2.00000
     51       5.6028      2.00000
     52       5.7212      2.00000
     53       5.7502      2.00000
     54       6.0025      2.00000
     55       6.0865      2.00000
     56       6.3231      2.00000
     57       6.7598      0.00001
     58       6.9650     -0.00001
     59       7.1658     -0.00000
     60       7.3048     -0.00000
     61       7.4325     -0.00000
     62       7.4951     -0.00000
     63       7.6176     -0.00000
     64       7.6973     -0.00000
     65       7.8112     -0.00000
     66       7.9813     -0.00000
     67       8.1329     -0.00000
     68       8.1811     -0.00000
     69       8.2552     -0.00000
     70       8.4782     -0.00000
     71       8.6110     -0.00000
     72       8.6610     -0.00000
     73       8.7983     -0.00000
     74       9.1119      0.00000
     75       9.1753      0.00000
     76       9.2897      0.00000
     77       9.3662      0.00000
     78       9.5017      0.00000
     79       9.5636      0.00000
     80       9.7499      0.00000
     81       9.9038      0.00000
     82       9.9296      0.00000
     83      10.1047      0.00000
     84      10.1395      0.00000
     85      10.2162      0.00000
     86      10.3069      0.00000
     87      10.3490      0.00000
     88      10.5930      0.00000
     89      10.6498      0.00000
     90      10.8509      0.00000
     91      10.9121      0.00000
     92      11.0240      0.00000
     93      11.1162      0.00000
     94      11.2146      0.00000
     95      11.3291      0.00000
     96      11.4386      0.00000
     97      11.6128      0.00000
     98      11.7820      0.00000
     99      11.9372      0.00000
    100      11.9968      0.00000
    101      12.1915      0.00000
    102      12.3273      0.00000
    103      12.5613      0.00000
    104      12.6756      0.00000
    105      13.2487      0.00000
    106      14.9129      0.00000
    107      15.2316      0.00000
    108      15.5762      0.00000
    109      16.1752      0.00000
    110      16.2769      0.00000
    111      16.7331      0.00000
    112      16.7845      0.00000
    113      16.9699      0.00000
    114      17.6457      0.00000
    115      17.8384      0.00000
    116      17.9674      0.00000
    117      18.1343      0.00000
    118      18.4213      0.00000
    119      18.8851      0.00000
    120      19.0428      0.00000
    121      19.2519      0.00000
    122      19.6027      0.00000
    123      19.6948      0.00000
    124      19.9416      0.00000
    125      20.0586      0.00000
    126      20.2579      0.00000
    127      20.3342      0.00000
    128      20.4451      0.00000
    129      20.4881      0.00000
    130      20.7723      0.00000
    131      20.7896      0.00000
    132      20.8396      0.00000
    133      21.1048      0.00000
    134      21.4112      0.00000
    135      21.7851      0.00000
    136      21.9599      0.00000
    137      22.2032      0.00000
    138      22.3359      0.00000
    139      22.4440      0.00000
    140      22.5944      0.00000
    141      22.8536      0.00000
    142      22.8935      0.00000
    143      23.0395      0.00000
    144      23.1559      0.00000
    145      23.4694      0.00000
    146      23.5924      0.00000
    147      23.7758      0.00000
    148      24.1273      0.00000
    149      24.2947      0.00000
    150      24.4370      0.00000
    151      24.6151      0.00000
    152      24.8624      0.00000
    153      24.9228      0.00000
    154      25.3850      0.00000
    155      25.5447      0.00000
    156      25.6504      0.00000
    157      25.7500      0.00000
    158      25.9439      0.00000
    159      26.0730      0.00000
    160      26.3299      0.00000
    161      26.5317      0.00000
    162      26.6119      0.00000
    163      26.8393      0.00000
    164      27.1284      0.00000
    165      27.3929      0.00000
    166      27.4451      0.00000
    167      27.7741      0.00000
    168      27.9303      0.00000
    169      27.9883      0.00000
    170      28.3005      0.00000
    171      28.6040      0.00000
    172      28.7240      0.00000
    173      28.9771      0.00000
    174      29.1562      0.00000
    175      29.3695      0.00000
    176      29.4718      0.00000
    177      29.7142      0.00000
    178      29.8827      0.00000
    179      30.0449      0.00000
    180      30.2391      0.00000
    181      30.5730      0.00000
    182      30.6672      0.00000
    183      30.7388      0.00000
    184      30.9793      0.00000
    185      31.1757      0.00000
    186      31.3267      0.00000
    187      31.3586      0.00000
    188      31.7706      0.00000
    189      32.0362      0.00000
    190      32.1466      0.00000
    191      32.3107      0.00000
    192      32.5795      0.00000
    193      32.7426      0.00000
    194      32.8800      0.00000
    195      33.0464      0.00000
    196      33.1539      0.00000
    197      33.3066      0.00000
    198      33.4127      0.00000
    199      33.6135      0.00000
    200      33.6609      0.00000
    201      33.8626      0.00000
    202      34.0478      0.00000
    203      34.1027      0.00000
    204      34.2431      0.00000
    205      34.2935      0.00000
    206      34.3760      0.00000
    207      34.4658      0.00000
    208      34.5871      0.00000
    209      34.7967      0.00000
    210      34.9138      0.00000
    211      35.1237      0.00000
    212      35.1476      0.00000
    213      35.3620      0.00000
    214      35.3910      0.00000
    215      35.6241      0.00000
    216      35.8612      0.00000
    217      35.9067      0.00000
    218      35.9931      0.00000
    219      36.0714      0.00000
    220      36.4004      0.00000
    221      36.5476      0.00000
    222      36.7120      0.00000
    223      36.9997      0.00000
    224      37.2206      0.00000
    225      37.2751      0.00000
    226      37.4521      0.00000
    227      37.4858      0.00000
    228      37.7718      0.00000
    229      37.8292      0.00000
    230      37.9831      0.00000
    231      38.0564      0.00000
    232      38.2629      0.00000
    233      38.3779      0.00000
    234      38.5261      0.00000
    235      38.6854      0.00000
    236      38.7966      0.00000
    237      39.0099      0.00000
    238      39.0893      0.00000
    239      39.1634      0.00000
    240      39.3155      0.00000
    241      39.3829      0.00000
    242      39.4524      0.00000
    243      39.6472      0.00000
    244      39.7895      0.00000
    245      39.8913      0.00000
    246      39.9627      0.00000
    247      40.1935      0.00000
    248      40.3685      0.00000
    249      40.6061      0.00000
    250      40.7944      0.00000
    251      40.8525      0.00000
    252      40.9566      0.00000
    253      41.0164      0.00000
    254      41.1725      0.00000
    255      41.3330      0.00000
    256      41.4577      0.00000
    257      41.5554      0.00000
    258      41.6711      0.00000
    259      41.6849      0.00000
    260      41.7174      0.00000
    261      41.7587      0.00000
    262      41.7788      0.00000
    263      41.8034      0.00000
    264      41.8449      0.00000
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    266      41.8848      0.00000
    267      41.9229      0.00000
    268      41.9414      0.00000
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    270      41.9665      0.00000
    271      42.0009      0.00000
    272      42.0281      0.00000
    273      42.0484      0.00000
    274      42.0622      0.00000
    275      42.1071      0.00000
    276      42.1273      0.00000
    277      42.1381      0.00000
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    279      42.2267      0.00000
    280      42.2623      0.00000
    281      42.3011      0.00000
    282      42.3352      0.00000
    283      42.3628      0.00000
    284      42.4303      0.00000
    285      42.4427      0.00000
    286      42.4819      0.00000
    287      42.5087      0.00000
    288      42.5773      0.00000
    289      42.6366      0.00000
    290      42.7801      0.00000
    291      42.8683      0.00000
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    300      44.2718      0.00000
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    303      44.7490      0.00000
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    307      45.4020      0.00000
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    309      45.7347      0.00000
    310      45.8207      0.00000
    311      46.0280      0.00000
    312      46.0887      0.00000
    313      46.2353      0.00000
    314      46.3332      0.00000
    315      46.3559      0.00000
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    317      46.6136      0.00000
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    320      47.1410      0.00000
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    424      60.5388      0.00000
    425      60.6091      0.00000
    426      60.7399      0.00000
    427      60.9055      0.00000
    428      61.0328      0.00000
    429      61.2551      0.00000
    430      61.3124      0.00000
    431      61.3997      0.00000
    432      61.6233      0.00000
    433      61.6821      0.00000
    434      61.7650      0.00000
    435      61.9687      0.00000
    436      62.0964      0.00000
    437      62.3673      0.00000
    438      62.4587      0.00000
    439      62.6117      0.00000
    440      62.7070      0.00000
    441      62.8220      0.00000
    442      62.9679      0.00000
    443      63.0388      0.00000
    444      63.2774      0.00000
    445      63.3529      0.00000
    446      63.4642      0.00000
    447      63.5802      0.00000
    448      63.7847      0.00000
    449      63.8946      0.00000
    450      63.9685      0.00000
    451      64.1069      0.00000
    452      64.3359      0.00000
    453      64.3635      0.00000
    454      64.4616      0.00000
    455      64.5214      0.00000
    456      64.6208      0.00000
    457      64.8226      0.00000
    458      64.8794      0.00000
    459      64.9941      0.00000
    460      65.1308      0.00000
    461      65.1678      0.00000
    462      65.4260      0.00000
    463      65.4910      0.00000
    464      65.6508      0.00000
    465      65.9211      0.00000
    466      65.9901      0.00000
    467      66.1540      0.00000
    468      66.3672      0.00000
    469      66.4694      0.00000
    470      66.5558      0.00000
    471      66.7129      0.00000
    472      66.8885      0.00000
    473      67.0997      0.00000
    474      67.2726      0.00000
    475      67.3976      0.00000
    476      67.6205      0.00000
    477      67.8953      0.00000
    478      68.1595      0.00000
    479      68.3621      0.00000
    480      68.4677      0.00000
    481      68.5394      0.00000
    482      68.8107      0.00000
    483      69.0825      0.00000
    484      69.2150      0.00000
    485      69.3439      0.00000
    486      69.4940      0.00000
    487      69.6244      0.00000
    488      70.0572      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
 -7.281   0.031   0.024  -0.011   0.006  -7.505   0.031   0.023
  0.031  -7.270   0.004  -0.030   0.007   0.031  -7.494   0.004
  0.024   0.004  -7.265   0.011  -0.005   0.023   0.004  -7.490
 -0.011  -0.030   0.011  -7.246   0.020  -0.011  -0.030   0.011
  0.006   0.007  -0.005   0.020  -7.286   0.006   0.007  -0.005
 -7.505   0.031   0.023  -0.011   0.006  -7.720   0.031   0.023
  0.031  -7.494   0.004  -0.030   0.007   0.031  -7.709   0.004
  0.023   0.004  -7.490   0.011  -0.005   0.023   0.004  -7.704
 -0.011  -0.030   0.011  -7.471   0.020  -0.011  -0.029   0.011
  0.006   0.007  -0.005   0.020  -7.510   0.005   0.007  -0.005
  0.022   0.007  -0.008  -0.017  -0.009   0.023   0.007  -0.009
  0.045   0.013  -0.017  -0.034  -0.018   0.046   0.013  -0.017
  0.015   0.012  -0.024   0.004  -0.047   0.015   0.012  -0.025
  0.004   0.041  -0.002   0.014  -0.005   0.004   0.041  -0.002
  0.036   0.004  -0.007   0.001   0.011   0.036   0.004  -0.007
  0.022   0.014  -0.032   0.005  -0.061   0.022   0.015  -0.033
  0.005   0.054  -0.002   0.020  -0.006   0.005   0.055  -0.002
  0.048   0.005  -0.010   0.002   0.016   0.049   0.005  -0.010
 total augmentation occupancy for first ion, spin component:           1
  2.094  -0.201  -0.122   0.232   0.428  -3.204   0.288   0.225  -0.358  -0.518  -0.112  -0.016  -0.015  -0.006  -0.104  -0.003
 -0.201   2.312   0.442   0.284  -0.052   0.297  -3.320  -0.527  -0.443   0.049  -0.141   0.001   0.085  -0.072  -0.000  -0.017
 -0.122   0.442   1.751   0.128   0.036   0.238  -0.536  -2.610  -0.160  -0.170  -0.027   0.017  -0.025  -0.039   0.033   0.012
  0.232   0.284   0.128   1.722   0.159  -0.354  -0.428  -0.151  -2.617  -0.197  -0.129   0.009  -0.045  -0.050   0.052   0.001
  0.428  -0.052   0.036   0.159   1.795  -0.527   0.051  -0.161  -0.187  -2.763   0.009   0.018   0.006  -0.000  -0.119   0.017
 -3.204   0.297   0.238  -0.354  -0.527   5.208  -0.200  -0.407   0.438   0.588   0.155   0.043   0.024  -0.005   0.109   0.008
  0.288  -3.320  -0.536  -0.428   0.051  -0.200   5.240   0.684   0.444  -0.121   0.254   0.017  -0.060   0.072   0.019   0.022
  0.225  -0.527  -2.610  -0.151  -0.161  -0.407   0.684   4.334   0.127   0.418   0.002  -0.029   0.017   0.058  -0.044  -0.020
 -0.358  -0.443  -0.160  -2.617  -0.187   0.438   0.444   0.127   4.527   0.194   0.107  -0.033   0.042   0.069  -0.116   0.001
 -0.518   0.049  -0.170  -0.197  -2.763   0.588  -0.121   0.418   0.194   4.643  -0.101  -0.035  -0.023  -0.035   0.157  -0.031
 -0.112  -0.141  -0.027  -0.129   0.009   0.155   0.254   0.002   0.107  -0.101   2.016  -0.076   0.021   0.010   0.054   0.008
 -0.016   0.001   0.017   0.009   0.018   0.043   0.017  -0.029  -0.033  -0.035  -0.076   0.006   0.001   0.003  -0.001   0.000
 -0.015   0.085  -0.025  -0.045   0.006   0.024  -0.060   0.017   0.042  -0.023   0.021   0.001   0.302   0.005   0.028  -0.030
 -0.006  -0.072  -0.039  -0.050  -0.000  -0.005   0.072   0.058   0.069  -0.035   0.010   0.003   0.005   0.302   0.017   0.002
 -0.104  -0.000   0.033   0.052  -0.119   0.109   0.019  -0.044  -0.116   0.157   0.054  -0.001   0.028   0.017   0.276  -0.002
 -0.003  -0.017   0.012   0.001   0.017   0.008   0.022  -0.020   0.001  -0.031   0.008   0.000  -0.030   0.002  -0.002   0.003
 -0.001  -0.002   0.005   0.000   0.003   0.006   0.012  -0.007  -0.001  -0.004   0.003  -0.000   0.001  -0.033  -0.002  -0.000
  0.002  -0.001  -0.003  -0.008   0.012   0.007   0.003   0.002   0.014  -0.016  -0.003   0.000  -0.002  -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
 -----------------------------------------------------------------------------------------------
   0.311E+02 0.505E+02 0.642E+02   -.315E+02 -.529E+02 -.646E+02   -.130E+01 0.802E+00 0.310E+00   0.905E-02 -.225E-02 0.199E-02
   0.372E+02 -.662E+02 0.404E+02   -.372E+02 0.687E+02 -.412E+02   -.105E+01 -.336E+00 0.218E+01   0.470E-02 0.172E-02 0.650E-02
   -.557E+02 -.262E+02 -.319E+02   0.550E+02 0.268E+02 0.334E+02   0.143E+01 0.140E+01 0.276E+00   -.647E-02 0.315E-03 0.350E-02
   0.402E+02 -.109E+01 -.585E+02   -.366E+02 0.280E+01 0.577E+02   -.280E+01 -.133E+01 -.257E+00   -.419E-02 0.534E-03 0.358E-02
   0.690E+02 -.326E+02 0.992E+02   -.686E+02 0.298E+02 -.989E+02   -.349E+00 0.115E+01 0.723E+00   -.275E-01 0.610E-03 -.510E-02
   0.160E+02 0.678E+02 -.138E+03   -.161E+02 -.700E+02 0.140E+03   0.822E+00 0.205E+01 -.966E+00   -.260E-01 0.327E-02 0.137E-01
   -.719E+02 -.365E+02 -.611E+01   0.726E+02 0.364E+02 0.907E+01   -.723E+00 -.147E+01 -.123E+01   -.101E-01 -.353E-02 0.825E-02
   -.197E+02 0.518E+02 -.867E+02   0.181E+02 -.521E+02 0.872E+02   0.252E+00 0.617E-01 -.568E+00   0.248E-01 0.136E-02 0.521E-02
   -.458E+02 -.247E+02 0.389E+02   0.460E+02 0.257E+02 -.395E+02   0.158E+01 0.102E+00 -.142E+01   0.103E-01 0.345E-03 -.232E-02
   0.365E+02 0.257E+01 0.156E+02   -.365E+02 -.224E+01 -.163E+02   -.955E+00 0.129E+01 -.397E+00   -.235E-02 -.801E-03 -.471E-02
   0.136E+02 -.166E+02 -.257E+01   -.129E+02 0.169E+02 0.288E+01   -.329E+00 -.536E+00 -.799E-01   0.817E-03 0.780E-03 -.506E-02
   -.316E+02 -.118E+02 -.334E+02   0.310E+02 0.115E+02 0.346E+02   0.672E+00 0.569E-01 -.111E+01   0.134E-01 -.907E-03 0.132E-02
   -.814E+01 0.249E+02 -.591E+01   0.826E+01 -.251E+02 0.679E+01   -.824E-01 -.198E+00 -.138E+01   0.222E-02 -.116E-03 -.336E-02
   0.120E+02 -.150E+02 -.577E+01   -.143E+02 0.153E+02 0.626E+01   -.164E-01 -.101E+01 -.115E+01   -.921E-02 -.140E-02 -.520E-03
   0.145E+02 0.315E+02 0.904E+02   -.151E+02 -.314E+02 -.915E+02   0.116E+01 0.318E+00 -.133E+01   -.954E-02 -.679E-03 -.268E-02
   -.377E+02 -.500E+00 0.249E+02   0.378E+02 -.246E+00 -.258E+02   0.219E+01 -.372E+00 0.179E+01   0.575E-02 -.287E-03 -.424E-02
 -----------------------------------------------------------------------------------------------
   -.489E+00 -.197E+01 0.458E+01   -.284E-13 0.366E-14 -.711E-14   0.512E+00 0.197E+01 -.460E+01   -.243E-01 -.104E-02 0.160E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17971      2.36516      0.87825        -1.652391     -1.629298     -0.092929
      1.78597      4.47574      1.54703        -1.102259      2.209036      1.320771
      5.00904      1.06601      2.09370         0.661649      2.009871      1.734278
      2.33507      0.24247      2.67560         0.831997      0.375621     -1.059417
      3.49879      0.19563      0.30531         0.007071     -1.637366      0.942826
      3.37352      3.01724      2.81981         0.672298     -0.174265      1.059091
      5.04283      4.78458      1.78445        -0.019600     -1.567901      1.737008
      0.31360      3.18595      3.34705        -1.238706     -0.232391     -0.109789
      0.21330      0.02818      0.46071         1.787823      1.158771     -2.026899
      2.43893      1.59685      5.03422        -0.908562      1.622341     -1.101665
      2.07582      4.77919      4.98764         0.353528     -0.220701      0.222447
      0.22541      0.00684      3.73243         0.005391     -0.219587      0.095426
      5.56974      1.82449      5.29533         0.041988     -0.367142     -0.506093
      4.50242      5.68395      4.43623        -2.268252     -0.635982     -0.653329
      3.69152      3.36575      0.07475         0.537800      0.420186     -2.388939
      6.09938      4.27297      5.83042         2.288633     -1.118136      0.819445
 -----------------------------------------------------------------------------------
    total drift:                               -0.001592     -0.006943     -0.007768


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.17118917 eV

  energy  without entropy=     -176.17568803  energy(sigma->0) =     -176.17268879
 
 d Force =-0.1777925E-01[-0.271E-01,-0.841E-02]  d Energy =-0.1767917E-01-0.100E-03
 d Force =-0.1486243E+01[-0.159E+01,-0.138E+01]  d Ewald  =-0.1486233E+01-0.981E-05


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.171189  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.426169 eV

  maximum distance moved by ions :      0.22E-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=-1.009
     LOOP+:  cpu time    3.45: real time    3.47


----------------------------------------- Iteration   42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.36: 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  :  1640
 total energy-change (2. order) : 0.1551728E-01  (-0.1195688E-03)
 number of electron     112.0000035 magnetization 
 augmentation part       25.2687011 magnetization 

 Broyden mixing:
  rms(total) = 0.31243E-02    rms(broyden)= 0.31206E-02
  rms(prec ) = 0.32923E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6537.88855414
  -Hartree energ DENC   =      -940.36622481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.18521318
  PAW double counting   =     15404.34580665   -14551.74651520
  entropy T*S    EENTRO =         0.00449696
  eigenvalues    EBANDS =      -259.65060417
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15567743 eV

  energy without entropy =     -176.16017439  energy(sigma->0) =     -176.15717642


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2807419E-03  (-0.3139974E-03)
 number of electron     112.0000035 magnetization 
 augmentation part       25.2685331 magnetization 

 Broyden mixing:
  rms(total) = 0.23505E-02    rms(broyden)= 0.23491E-02
  rms(prec ) = 0.27345E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2103
  1.2103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6537.88855414
  -Hartree energ DENC   =      -940.36250488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.18557169
  PAW double counting   =     15404.35468679   -14551.75591907
  entropy T*S    EENTRO =         0.00449696
  eigenvalues    EBANDS =      -259.65372261
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15595817 eV

  energy without entropy =     -176.16045513  energy(sigma->0) =     -176.15745716


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




----------------------------------------- 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    0.32: 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  :   795
 total energy-change (2. order) : 0.3262367E-05  (-0.7681406E-05)
 number of electron     112.0000035 magnetization 
 augmentation part       25.2685331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6537.88855414
  -Hartree energ DENC   =      -940.36655643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.18531336
  PAW double counting   =     15404.43765966   -14551.83862666
  entropy T*S    EENTRO =         0.00449696
  eigenvalues    EBANDS =      -259.65019140
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15595491 eV

  energy without entropy =     -176.16045187  energy(sigma->0) =     -176.15745390


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




 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 -36.6868       2 -36.6496       3 -36.5513       4 -36.2895       5 -34.0043
       6 -33.9050       7 -33.7877       8 -33.9201       9 -34.5523      10 -35.0787
      11 -34.7285      12 -34.3595      13 -38.6298      14 -38.6795      15 -38.7235
      16 -38.3388
 
 
 
 E-fermi :   6.3914     XC(G=0): -12.6398     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7206      2.00000
      2     -24.6248      2.00000
      3     -24.4213      2.00000
      4     -24.4139      2.00000
      5     -24.3433      2.00000
      6     -24.3157      2.00000
      7     -24.2967      2.00000
      8     -24.2349      2.00000
      9     -24.1941      2.00000
     10     -24.1436      2.00000
     11     -23.8784      2.00000
     12     -23.7384      2.00000
     13      -1.4312      2.00000
     14       1.1992      2.00000
     15       1.3188      2.00000
     16       1.4779      2.00000
     17       1.7834      2.00000
     18       1.8237      2.00000
     19       2.0187      2.00000
     20       2.0519      2.00000
     21       2.1927      2.00000
     22       2.3637      2.00000
     23       2.4413      2.00000
     24       2.5875      2.00000
     25       2.6618      2.00000
     26       2.8970      2.00000
     27       2.9578      2.00000
     28       3.0815      2.00000
     29       3.2404      2.00000
     30       3.2654      2.00000
     31       3.3010      2.00000
     32       3.4982      2.00000
     33       3.5047      2.00000
     34       3.6207      2.00000
     35       3.7450      2.00000
     36       3.9360      2.00000
     37       4.0083      2.00000
     38       4.1844      2.00000
     39       4.2787      2.00000
     40       4.4498      2.00000
     41       4.4938      2.00000
     42       4.5028      2.00000
     43       4.6741      2.00000
     44       4.7815      2.00000
     45       4.8982      2.00000
     46       4.9964      2.00000
     47       5.1034      2.00000
     48       5.2620      2.00000
     49       5.3812      2.00000
     50       5.4727      2.00000
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    488      70.2917      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
 -7.278   0.031   0.024  -0.010   0.006  -7.503   0.031   0.024
  0.031  -7.267   0.004  -0.030   0.007   0.031  -7.492   0.004
  0.024   0.004  -7.263   0.011  -0.005   0.024   0.004  -7.488
 -0.010  -0.030   0.011  -7.243   0.020  -0.010  -0.030   0.011
  0.006   0.007  -0.005   0.020  -7.283   0.006   0.007  -0.005
 -7.503   0.031   0.024  -0.010   0.006  -7.717   0.031   0.023
  0.031  -7.492   0.004  -0.030   0.007   0.031  -7.706   0.004
  0.024   0.004  -7.488   0.011  -0.005   0.023   0.004  -7.702
 -0.010  -0.030   0.011  -7.468   0.020  -0.010  -0.030   0.011
  0.006   0.007  -0.005   0.020  -7.508   0.005   0.006  -0.005
  0.023   0.006  -0.008  -0.017  -0.009   0.023   0.007  -0.008
  0.046   0.012  -0.016  -0.034  -0.018   0.046   0.012  -0.017
  0.015   0.009  -0.022   0.004  -0.043   0.015   0.010  -0.022
  0.004   0.037  -0.005   0.015  -0.006   0.004   0.038  -0.005
  0.033   0.004  -0.007  -0.002   0.012   0.033   0.004  -0.007
  0.021   0.011  -0.030   0.005  -0.056   0.022   0.011  -0.030
  0.005   0.050  -0.006   0.021  -0.006   0.005   0.051  -0.006
  0.045   0.005  -0.010  -0.001   0.018   0.045   0.005  -0.010
 total augmentation occupancy for first ion, spin component:           1
  2.112  -0.196  -0.130   0.233   0.428  -3.224   0.281   0.235  -0.357  -0.517  -0.125  -0.016  -0.019  -0.005  -0.103  -0.002
 -0.196   2.311   0.434   0.296  -0.050   0.290  -3.317  -0.518  -0.458   0.049  -0.144   0.001   0.089  -0.068  -0.000  -0.017
 -0.130   0.434   1.759   0.132   0.029   0.247  -0.528  -2.623  -0.164  -0.159  -0.022   0.016  -0.024  -0.033   0.036   0.011
  0.233   0.296   0.132   1.735   0.158  -0.353  -0.443  -0.154  -2.633  -0.197  -0.136   0.010  -0.045  -0.050   0.057   0.001
  0.428  -0.050   0.029   0.158   1.808  -0.526   0.050  -0.150  -0.187  -2.782   0.002   0.018   0.006  -0.000  -0.118   0.015
 -3.224   0.290   0.247  -0.353  -0.526   5.231  -0.191  -0.419   0.435   0.587   0.168   0.043   0.029  -0.005   0.105   0.007
  0.281  -3.317  -0.528  -0.443   0.050  -0.191   5.234   0.676   0.462  -0.122   0.257   0.017  -0.064   0.067   0.019   0.021
  0.235  -0.518  -2.623  -0.154  -0.150  -0.419   0.676   4.347   0.129   0.403  -0.005  -0.028   0.016   0.050  -0.046  -0.018
 -0.357  -0.458  -0.164  -2.633  -0.187   0.435   0.462   0.129   4.552   0.194   0.111  -0.033   0.041   0.067  -0.123   0.001
 -0.517   0.049  -0.159  -0.197  -2.782   0.587  -0.122   0.403   0.194   4.669  -0.090  -0.035  -0.024  -0.036   0.156  -0.028
 -0.125  -0.144  -0.022  -0.136   0.002   0.168   0.257  -0.005   0.111  -0.090   2.023  -0.076   0.021   0.005   0.054   0.007
 -0.016   0.001   0.016   0.010   0.018   0.043   0.017  -0.028  -0.033  -0.035  -0.076   0.006   0.001   0.003  -0.001   0.000
 -0.019   0.089  -0.024  -0.045   0.006   0.029  -0.064   0.016   0.041  -0.024   0.021   0.001   0.302   0.006   0.029  -0.030
 -0.005  -0.068  -0.033  -0.050  -0.000  -0.005   0.067   0.050   0.067  -0.036   0.005   0.003   0.006   0.303   0.016   0.002
 -0.103  -0.000   0.036   0.057  -0.118   0.105   0.019  -0.046  -0.123   0.156   0.054  -0.001   0.029   0.016   0.277  -0.002
 -0.002  -0.017   0.011   0.001   0.015   0.007   0.021  -0.018   0.001  -0.028   0.007   0.000  -0.030   0.002  -0.002   0.003
 -0.001  -0.001   0.005  -0.000   0.004   0.006   0.011  -0.008   0.000  -0.004   0.003  -0.000   0.001  -0.033  -0.002  -0.000
  0.002  -0.001  -0.004  -0.008   0.012   0.006   0.003   0.003   0.014  -0.015  -0.003   0.000  -0.002  -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
 -----------------------------------------------------------------------------------------------
   0.316E+02 0.498E+02 0.624E+02   -.320E+02 -.520E+02 -.626E+02   -.127E+01 0.718E+00 0.377E+00   -.798E-02 0.275E-02 -.278E-02
   0.385E+02 -.664E+02 0.401E+02   -.387E+02 0.689E+02 -.410E+02   -.103E+01 -.277E+00 0.216E+01   -.584E-02 -.847E-02 -.481E-02
   -.561E+02 -.276E+02 -.334E+02   0.553E+02 0.282E+02 0.350E+02   0.136E+01 0.139E+01 0.307E+00   0.604E-02 0.263E-02 -.216E-02
   0.402E+02 -.190E+01 -.592E+02   -.366E+02 0.358E+01 0.584E+02   -.277E+01 -.135E+01 -.243E+00   0.123E-02 0.270E-02 -.196E-02
   0.704E+02 -.347E+02 0.101E+03   -.703E+02 0.322E+02 -.101E+03   -.235E+00 0.108E+01 0.908E+00   0.150E-01 0.335E-02 -.763E-02
   0.151E+02 0.697E+02 -.141E+03   -.151E+02 -.721E+02 0.143E+03   0.788E+00 0.223E+01 -.102E+01   0.138E-01 0.794E-03 -.222E-03
   -.732E+02 -.348E+02 -.747E+01   0.739E+02 0.347E+02 0.105E+02   -.741E+00 -.144E+01 -.120E+01   0.895E-02 -.141E-02 -.585E-02
   -.194E+02 0.532E+02 -.857E+02   0.179E+02 -.535E+02 0.860E+02   0.237E+00 -.692E-02 -.521E+00   -.122E-01 -.421E-02 0.303E-02
   -.462E+02 -.243E+02 0.386E+02   0.464E+02 0.253E+02 -.392E+02   0.161E+01 0.111E+00 -.142E+01   -.696E-02 0.168E-02 -.248E-02
   0.347E+02 0.318E+01 0.160E+02   -.347E+02 -.297E+01 -.166E+02   -.928E+00 0.126E+01 -.439E+00   -.852E-04 0.330E-02 0.513E-02
   0.126E+02 -.164E+02 -.181E+01   -.119E+02 0.167E+02 0.211E+01   -.283E+00 -.591E+00 -.118E+00   -.262E-02 -.335E-02 0.340E-02
   -.314E+02 -.128E+02 -.328E+02   0.307E+02 0.125E+02 0.340E+02   0.656E+00 0.152E+00 -.111E+01   -.105E-01 0.107E-02 0.368E-02
   -.675E+01 0.241E+02 -.455E+01   0.688E+01 -.243E+02 0.540E+01   -.192E+00 -.131E+00 -.142E+01   0.101E-02 0.254E-02 0.791E-03
   0.127E+02 -.149E+02 -.491E+01   -.149E+02 0.152E+02 0.539E+01   -.152E-01 -.108E+01 -.120E+01   0.862E-02 -.802E-03 0.460E-02
   0.131E+02 0.316E+02 0.924E+02   -.136E+02 -.315E+02 -.935E+02   0.130E+01 0.295E+00 -.147E+01   0.702E-02 -.107E-02 -.946E-03
   -.366E+02 0.124E+00 0.245E+02   0.367E+02 -.883E+00 -.254E+02   0.218E+01 -.378E+00 0.187E+01   -.277E-02 -.326E-02 -.310E-03
 -----------------------------------------------------------------------------------------------
   -.681E+00 -.199E+01 0.454E+01   0.142E-13 0.214E-13 0.711E-13   0.666E+00 0.198E+01 -.454E+01   0.127E-01 -.174E-02 -.852E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17978      2.35823      0.86949        -1.680033     -1.522533      0.113511
      1.78437      4.47315      1.54807        -1.212051      2.245635      1.261465
      5.01449      1.06764      2.08595         0.606818      2.022328      1.830924
      2.33833      0.24261      2.67684         0.871864      0.329320     -1.049995
      3.50469      0.18600      0.30954        -0.145791     -1.461015      0.759656
      3.36885      3.01991      2.80665         0.744097     -0.212246      1.235176
      5.04237      4.78627      1.78269        -0.014485     -1.606287      1.792098
      0.30939      3.19161      3.35178        -1.216151     -0.344692     -0.226917
      0.21620      0.02735      0.46105         1.840935      1.107107     -2.038294
      2.43480      1.60317      5.03415        -0.859917      1.483975     -1.046759
      2.07418      4.78201      4.99006         0.391333     -0.276427      0.187062
      0.22910      0.00255      3.73451        -0.029163     -0.085942      0.052062
      5.57650      1.82073      5.30057        -0.061769     -0.254568     -0.563226
      4.50402      5.69069      4.43667        -2.300048     -0.722857     -0.710252
      3.68142      3.36095      0.07706         0.842194      0.430651     -2.517608
      6.09831      4.27468      5.82815         2.219958     -1.140538      0.916844
 -----------------------------------------------------------------------------------
    total drift:                               -0.002207     -0.008090     -0.004254


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.15595491 eV

  energy  without entropy=     -176.16045187  energy(sigma->0) =     -176.15745390
 
 d Force =-0.1532859E-01[-0.247E-01,-0.599E-02]  d Energy =-0.1523426E-01-0.943E-04
 d Force =-0.1479720E+01[-0.158E+01,-0.138E+01]  d Ewald  =-0.1479736E+01 0.160E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.155955  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.410934 eV

  maximum distance moved by ions :      0.21E-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=-1.008
     LOOP+:  cpu time    3.47: real time    3.49


----------------------------------------- Iteration   43(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1281618E-01  (-0.1329892E-03)
 number of electron     112.0000024 magnetization 
 augmentation part       25.2684286 magnetization 

 Broyden mixing:
  rms(total) = 0.28398E-02    rms(broyden)= 0.28355E-02
  rms(prec ) = 0.30490E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6536.45112226
  -Hartree energ DENC   =      -941.75285467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.17179275
  PAW double counting   =     15413.03144352   -14560.45258900
  entropy T*S    EENTRO =         0.00449966
  eigenvalues    EBANDS =      -259.68185695
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.14314199 eV

  energy without entropy =     -176.14764164  energy(sigma->0) =     -176.14464187


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.39: 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) :-0.3928295E-03  (-0.4242936E-03)
 number of electron     112.0000024 magnetization 
 augmentation part       25.2684329 magnetization 

 Broyden mixing:
  rms(total) = 0.18867E-02    rms(broyden)= 0.18844E-02
  rms(prec ) = 0.23140E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2361
  1.2361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6536.45112226
  -Hartree energ DENC   =      -941.75668511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.17158127
  PAW double counting   =     15412.90334104   -14560.32468666
  entropy T*S    EENTRO =         0.00449966
  eigenvalues    EBANDS =      -259.67843068
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.14353482 eV

  energy without entropy =     -176.14803447  energy(sigma->0) =     -176.14503470


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




----------------------------------------- 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  :   822
 total energy-change (2. order) : 0.8663302E-05  (-0.9266051E-05)
 number of electron     112.0000024 magnetization 
 augmentation part       25.2684329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6536.45112226
  -Hartree energ DENC   =      -941.75175037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.17191635
  PAW double counting   =     15412.84565788   -14560.26719793
  entropy T*S    EENTRO =         0.00449967
  eigenvalues    EBANDS =      -259.68282725
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.14352615 eV

  energy without entropy =     -176.14802583  energy(sigma->0) =     -176.14502605


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




 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 -36.6792       2 -36.6493       3 -36.5590       4 -36.2901       5 -34.0021
       6 -33.9071       7 -33.7890       8 -33.9201       9 -34.5428      10 -35.0795
      11 -34.7239      12 -34.3575      13 -38.6287      14 -38.6724      15 -38.7199
      16 -38.3395
 
 
 
 E-fermi :   6.7156     XC(G=0): -12.6391     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7281      2.00000
      2     -24.6309      2.00000
      3     -24.4206      2.00000
      4     -24.4119      2.00000
      5     -24.3450      2.00000
      6     -24.3154      2.00000
      7     -24.2956      2.00000
      8     -24.2349      2.00000
      9     -24.1937      2.00000
     10     -24.1482      2.00000
     11     -23.8712      2.00000
     12     -23.7366      2.00000
     13      -1.4311      2.00000
     14       1.1974      2.00000
     15       1.3173      2.00000
     16       1.4767      2.00000
     17       1.7809      2.00000
     18       1.8176      2.00000
     19       2.0197      2.00000
     20       2.0528      2.00000
     21       2.1890      2.00000
     22       2.3662      2.00000
     23       2.4387      2.00000
     24       2.5858      2.00000
     25       2.6626      2.00000
     26       2.8953      2.00000
     27       2.9533      2.00000
     28       3.0770      2.00000
     29       3.2424      2.00000
     30       3.2687      2.00000
     31       3.3021      2.00000
     32       3.4897      2.00000
     33       3.5068      2.00000
     34       3.6173      2.00000
     35       3.7434      2.00000
     36       3.9452      2.00000
     37       4.0125      2.00000
     38       4.1949      2.00000
     39       4.2804      2.00000
     40       4.4558      2.00000
     41       4.4914      2.00000
     42       4.5024      2.00000
     43       4.6681      2.00000
     44       4.7856      2.00000
     45       4.8983      2.00000
     46       5.0026      2.00000
     47       5.1007      2.00000
     48       5.2648      2.00000
     49       5.3753      2.00000
     50       5.4765      2.00000
     51       5.5988      2.00000
     52       5.7010      2.00000
     53       5.7444      2.00000
     54       6.0020      2.00000
     55       6.0932      2.00000
     56       6.3273      2.00000
     57       6.7809      0.00001
     58       6.9820     -0.00001
     59       7.1645     -0.00000
     60       7.3002     -0.00000
     61       7.3962     -0.00000
     62       7.5175     -0.00000
     63       7.6110     -0.00000
     64       7.6954     -0.00000
     65       7.8435     -0.00000
     66       7.9801     -0.00000
     67       8.1433     -0.00000
     68       8.2073     -0.00000
     69       8.2690     -0.00000
     70       8.4846     -0.00000
     71       8.6043     -0.00000
     72       8.6614     -0.00000
     73       8.7793     -0.00000
     74       9.1301      0.00000
     75       9.1577      0.00000
     76       9.2918      0.00000
     77       9.3422      0.00000
     78       9.5053      0.00000
     79       9.5463      0.00000
     80       9.7418      0.00000
     81       9.8903      0.00000
     82       9.9651      0.00000
     83      10.0900      0.00000
     84      10.1399      0.00000
     85      10.2102      0.00000
     86      10.2932      0.00000
     87      10.3432      0.00000
     88      10.5872      0.00000
     89      10.6317      0.00000
     90      10.8516      0.00000
     91      10.9261      0.00000
     92      11.0371      0.00000
     93      11.1194      0.00000
     94      11.2182      0.00000
     95      11.3416      0.00000
     96      11.4328      0.00000
     97      11.6288      0.00000
     98      11.7706      0.00000
     99      11.9367      0.00000
    100      12.0017      0.00000
    101      12.2070      0.00000
    102      12.3255      0.00000
    103      12.5444      0.00000
    104      12.6959      0.00000
    105      13.2489      0.00000
    106      14.8814      0.00000
    107      15.2452      0.00000
    108      15.5737      0.00000
    109      16.1599      0.00000
    110      16.2995      0.00000
    111      16.7223      0.00000
    112      16.7975      0.00000
    113      16.9914      0.00000
    114      17.6603      0.00000
    115      17.8341      0.00000
    116      17.9341      0.00000
    117      18.1489      0.00000
    118      18.4431      0.00000
    119      18.8563      0.00000
    120      19.0382      0.00000
    121      19.2655      0.00000
    122      19.5991      0.00000
    123      19.6768      0.00000
    124      19.9370      0.00000
    125      20.0762      0.00000
    126      20.2688      0.00000
    127      20.3282      0.00000
    128      20.4398      0.00000
    129      20.5117      0.00000
    130      20.7594      0.00000
    131      20.7882      0.00000
    132      20.8737      0.00000
    133      21.1211      0.00000
    134      21.4173      0.00000
    135      21.7787      0.00000
    136      21.9713      0.00000
    137      22.2023      0.00000
    138      22.3187      0.00000
    139      22.4638      0.00000
    140      22.5890      0.00000
    141      22.8523      0.00000
    142      22.9119      0.00000
    143      23.0392      0.00000
    144      23.1618      0.00000
    145      23.4998      0.00000
    146      23.6221      0.00000
    147      23.7881      0.00000
    148      24.1574      0.00000
    149      24.3131      0.00000
    150      24.4517      0.00000
    151      24.6025      0.00000
    152      24.8943      0.00000
    153      24.9704      0.00000
    154      25.3807      0.00000
    155      25.5320      0.00000
    156      25.6349      0.00000
    157      25.7847      0.00000
    158      25.9324      0.00000
    159      26.0777      0.00000
    160      26.3052      0.00000
    161      26.5222      0.00000
    162      26.6065      0.00000
    163      26.8449      0.00000
    164      27.1219      0.00000
    165      27.3959      0.00000
    166      27.4336      0.00000
    167      27.8180      0.00000
    168      27.9621      0.00000
    169      28.0072      0.00000
    170      28.2715      0.00000
    171      28.5915      0.00000
    172      28.7188      0.00000
    173      28.9953      0.00000
    174      29.1511      0.00000
    175      29.3646      0.00000
    176      29.4668      0.00000
    177      29.7078      0.00000
    178      29.8565      0.00000
    179      30.0714      0.00000
    180      30.1854      0.00000
    181      30.5882      0.00000
    182      30.6827      0.00000
    183      30.7187      0.00000
    184      30.9635      0.00000
    185      31.1797      0.00000
    186      31.3411      0.00000
    187      31.3481      0.00000
    188      31.7796      0.00000
    189      32.0239      0.00000
    190      32.1376      0.00000
    191      32.3102      0.00000
    192      32.6082      0.00000
    193      32.7350      0.00000
    194      32.8971      0.00000
    195      33.0558      0.00000
    196      33.1820      0.00000
    197      33.2836      0.00000
    198      33.4025      0.00000
    199      33.6318      0.00000
    200      33.6546      0.00000
    201      33.8573      0.00000
    202      33.9947      0.00000
    203      34.1174      0.00000
    204      34.2510      0.00000
    205      34.3150      0.00000
    206      34.3854      0.00000
    207      34.4636      0.00000
    208      34.5817      0.00000
    209      34.7926      0.00000
    210      34.8889      0.00000
    211      35.1216      0.00000
    212      35.1602      0.00000
    213      35.3228      0.00000
    214      35.3382      0.00000
    215      35.6219      0.00000
    216      35.8893      0.00000
    217      35.9241      0.00000
    218      35.9913      0.00000
    219      36.0479      0.00000
    220      36.3622      0.00000
    221      36.5196      0.00000
    222      36.7065      0.00000
    223      36.9817      0.00000
    224      37.2413      0.00000
    225      37.3347      0.00000
    226      37.4429      0.00000
    227      37.5111      0.00000
    228      37.7595      0.00000
    229      37.8222      0.00000
    230      37.9781      0.00000
    231      38.0444      0.00000
    232      38.2879      0.00000
    233      38.3990      0.00000
    234      38.5328      0.00000
    235      38.6751      0.00000
    236      38.7931      0.00000
    237      39.0051      0.00000
    238      39.0840      0.00000
    239      39.1939      0.00000
    240      39.3220      0.00000
    241      39.3999      0.00000
    242      39.4639      0.00000
    243      39.6702      0.00000
    244      39.8011      0.00000
    245      39.9157      0.00000
    246      39.9926      0.00000
    247      40.2112      0.00000
    248      40.3441      0.00000
    249      40.6119      0.00000
    250      40.8015      0.00000
    251      40.8288      0.00000
    252      40.9332      0.00000
    253      41.0348      0.00000
    254      41.1802      0.00000
    255      41.3703      0.00000
    256      41.4364      0.00000
    257      41.5591      0.00000
    258      41.6534      0.00000
    259      41.6879      0.00000
    260      41.7195      0.00000
    261      41.7664      0.00000
    262      41.7890      0.00000
    263      41.8135      0.00000
    264      41.8507      0.00000
    265      41.8669      0.00000
    266      41.8851      0.00000
    267      41.9260      0.00000
    268      41.9377      0.00000
    269      41.9621      0.00000
    270      41.9635      0.00000
    271      42.0050      0.00000
    272      42.0320      0.00000
    273      42.0519      0.00000
    274      42.0650      0.00000
    275      42.1102      0.00000
    276      42.1341      0.00000
    277      42.1457      0.00000
    278      42.1845      0.00000
    279      42.2263      0.00000
    280      42.2671      0.00000
    281      42.3110      0.00000
    282      42.3350      0.00000
    283      42.3663      0.00000
    284      42.4380      0.00000
    285      42.4524      0.00000
    286      42.4815      0.00000
    287      42.5111      0.00000
    288      42.6003      0.00000
    289      42.6546      0.00000
    290      42.8285      0.00000
    291      42.8974      0.00000
    292      42.9790      0.00000
    293      43.1321      0.00000
    294      43.1811      0.00000
    295      43.4651      0.00000
    296      43.5570      0.00000
    297      43.7423      0.00000
    298      44.0363      0.00000
    299      44.1283      0.00000
    300      44.2567      0.00000
    301      44.4174      0.00000
    302      44.5959      0.00000
    303      44.6848      0.00000
    304      44.9447      0.00000
    305      45.0249      0.00000
    306      45.0916      0.00000
    307      45.3873      0.00000
    308      45.4861      0.00000
    309      45.7000      0.00000
    310      45.7995      0.00000
    311      46.0132      0.00000
    312      46.0521      0.00000
    313      46.1907      0.00000
    314      46.2981      0.00000
    315      46.3148      0.00000
    316      46.4675      0.00000
    317      46.6325      0.00000
    318      46.9104      0.00000
    319      47.0768      0.00000
    320      47.1626      0.00000
    321      47.2544      0.00000
    322      47.2989      0.00000
    323      47.3633      0.00000
    324      47.4166      0.00000
    325      47.4461      0.00000
    326      47.5123      0.00000
    327      47.6049      0.00000
    328      47.6776      0.00000
    329      47.7607      0.00000
    330      47.7836      0.00000
    331      47.8355      0.00000
    332      47.9386      0.00000
    333      48.0046      0.00000
    334      48.0374      0.00000
    335      48.1180      0.00000
    336      48.2008      0.00000
    337      48.2525      0.00000
    338      48.3488      0.00000
    339      48.5275      0.00000
    340      48.8286      0.00000
    341      48.9404      0.00000
    342      49.0844      0.00000
    343      49.2609      0.00000
    344      49.3003      0.00000
    345      49.5829      0.00000
    346      49.8375      0.00000
    347      49.9753      0.00000
    348      50.0428      0.00000
    349      50.2331      0.00000
    350      50.2856      0.00000
    351      50.5152      0.00000
    352      50.6428      0.00000
    353      50.8399      0.00000
    354      51.0501      0.00000
    355      51.0829      0.00000
    356      51.1419      0.00000
    357      51.4101      0.00000
    358      51.4639      0.00000
    359      51.7060      0.00000
    360      51.8180      0.00000
    361      51.8989      0.00000
    362      52.2220      0.00000
    363      52.2680      0.00000
    364      52.4203      0.00000
    365      52.6551      0.00000
    366      52.7790      0.00000
    367      52.9935      0.00000
    368      53.0454      0.00000
    369      53.0951      0.00000
    370      53.1637      0.00000
    371      53.4610      0.00000
    372      53.6349      0.00000
    373      53.7237      0.00000
    374      53.8155      0.00000
    375      53.9495      0.00000
    376      54.1525      0.00000
    377      54.2875      0.00000
    378      54.4522      0.00000
    379      54.5404      0.00000
    380      54.6789      0.00000
    381      54.8042      0.00000
    382      54.8220      0.00000
    383      54.9642      0.00000
    384      55.0927      0.00000
    385      55.3597      0.00000
    386      55.5078      0.00000
    387      55.5422      0.00000
    388      55.7747      0.00000
    389      55.9277      0.00000
    390      55.9699      0.00000
    391      56.1914      0.00000
    392      56.2777      0.00000
    393      56.4574      0.00000
    394      56.6659      0.00000
    395      56.6914      0.00000
    396      56.9372      0.00000
    397      57.0552      0.00000
    398      57.1175      0.00000
    399      57.2046      0.00000
    400      57.3003      0.00000
    401      57.4907      0.00000
    402      57.6273      0.00000
    403      57.8346      0.00000
    404      57.9214      0.00000
    405      58.0443      0.00000
    406      58.1622      0.00000
    407      58.2254      0.00000
    408      58.2968      0.00000
    409      58.4046      0.00000
    410      58.5936      0.00000
    411      58.7692      0.00000
    412      58.8577      0.00000
    413      58.9034      0.00000
    414      59.1622      0.00000
    415      59.3833      0.00000
    416      59.5835      0.00000
    417      59.6422      0.00000
    418      59.7830      0.00000
    419      59.8805      0.00000
    420      60.1295      0.00000
    421      60.1828      0.00000
    422      60.3265      0.00000
    423      60.4300      0.00000
    424      60.5397      0.00000
    425      60.6070      0.00000
    426      60.7332      0.00000
    427      60.9019      0.00000
    428      61.0302      0.00000
    429      61.2384      0.00000
    430      61.3373      0.00000
    431      61.3758      0.00000
    432      61.5911      0.00000
    433      61.6641      0.00000
    434      61.8456      0.00000
    435      62.0172      0.00000
    436      62.1064      0.00000
    437      62.3524      0.00000
    438      62.4781      0.00000
    439      62.5955      0.00000
    440      62.7606      0.00000
    441      62.7836      0.00000
    442      62.9838      0.00000
    443      63.0511      0.00000
    444      63.2467      0.00000
    445      63.3326      0.00000
    446      63.4612      0.00000
    447      63.5549      0.00000
    448      63.7725      0.00000
    449      63.8813      0.00000
    450      63.9961      0.00000
    451      64.1043      0.00000
    452      64.3108      0.00000
    453      64.3559      0.00000
    454      64.4266      0.00000
    455      64.4882      0.00000
    456      64.6268      0.00000
    457      64.7999      0.00000
    458      64.8787      0.00000
    459      65.0500      0.00000
    460      65.1379      0.00000
    461      65.1757      0.00000
    462      65.4488      0.00000
    463      65.4879      0.00000
    464      65.6748      0.00000
    465      65.9215      0.00000
    466      66.0012      0.00000
    467      66.1787      0.00000
    468      66.3834      0.00000
    469      66.4511      0.00000
    470      66.5644      0.00000
    471      66.6946      0.00000
    472      66.9237      0.00000
    473      67.0583      0.00000
    474      67.3036      0.00000
    475      67.4128      0.00000
    476      67.6452      0.00000
    477      67.9257      0.00000
    478      68.1248      0.00000
    479      68.3541      0.00000
    480      68.4542      0.00000
    481      68.5542      0.00000
    482      68.8083      0.00000
    483      69.1484      0.00000
    484      69.2735      0.00000
    485      69.3228      0.00000
    486      69.6004      0.00000
    487      69.7019      0.00000
    488      70.5050      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.276   0.031   0.024  -0.010   0.006  -7.500   0.031   0.024
  0.031  -7.265   0.004  -0.030   0.006   0.031  -7.490   0.004
  0.024   0.004  -7.261   0.011  -0.005   0.024   0.004  -7.486
 -0.010  -0.030   0.011  -7.241   0.020  -0.010  -0.030   0.011
  0.006   0.006  -0.005   0.020  -7.281   0.006   0.006  -0.005
 -7.500   0.031   0.024  -0.010   0.006  -7.714   0.031   0.023
  0.031  -7.490   0.004  -0.030   0.006   0.031  -7.704   0.004
  0.024   0.004  -7.486   0.011  -0.005   0.023   0.004  -7.700
 -0.010  -0.030   0.011  -7.465   0.020  -0.010  -0.030   0.011
  0.006   0.006  -0.005   0.020  -7.505   0.005   0.006  -0.005
  0.023   0.006  -0.008  -0.017  -0.009   0.023   0.006  -0.008
  0.046   0.011  -0.016  -0.034  -0.018   0.047   0.012  -0.016
  0.014   0.007  -0.020   0.004  -0.038   0.014   0.007  -0.020
  0.004   0.034  -0.008   0.016  -0.005   0.004   0.034  -0.008
  0.030   0.004  -0.007  -0.004   0.013   0.030   0.004  -0.007
  0.021   0.007  -0.026   0.005  -0.051   0.021   0.008  -0.027
  0.005   0.045  -0.010   0.022  -0.006   0.005   0.046  -0.010
  0.040   0.005  -0.010  -0.005   0.019   0.041   0.005  -0.010
 total augmentation occupancy for first ion, spin component:           1
  2.129  -0.190  -0.137   0.233   0.427  -3.243   0.274   0.244  -0.355  -0.516  -0.138  -0.016  -0.024  -0.004  -0.101  -0.001
 -0.190   2.309   0.425   0.309  -0.049   0.281  -3.314  -0.508  -0.473   0.049  -0.146   0.001   0.092  -0.064  -0.001  -0.016
 -0.137   0.425   1.766   0.136   0.022   0.256  -0.518  -2.635  -0.168  -0.148  -0.016   0.015  -0.023  -0.027   0.038   0.010
  0.233   0.309   0.136   1.748   0.155  -0.350  -0.459  -0.157  -2.650  -0.195  -0.143   0.010  -0.045  -0.049   0.061   0.001
  0.427  -0.049   0.022   0.155   1.820  -0.523   0.050  -0.140  -0.186  -2.801  -0.006   0.018   0.006  -0.000  -0.116   0.014
 -3.243   0.281   0.256  -0.350  -0.523   5.251  -0.181  -0.429   0.431   0.586   0.182   0.042   0.034  -0.006   0.101   0.005
  0.274  -3.314  -0.518  -0.459   0.050  -0.181   5.229   0.666   0.479  -0.124   0.260   0.016  -0.067   0.061   0.019   0.020
  0.244  -0.508  -2.635  -0.157  -0.140  -0.429   0.666   4.360   0.132   0.389  -0.012  -0.027   0.014   0.041  -0.048  -0.016
 -0.355  -0.473  -0.168  -2.650  -0.186   0.431   0.479   0.132   4.577   0.194   0.116  -0.033   0.041   0.065  -0.129   0.001
 -0.516   0.049  -0.148  -0.195  -2.801   0.586  -0.124   0.389   0.194   4.693  -0.080  -0.035  -0.025  -0.038   0.153  -0.025
 -0.138  -0.146  -0.016  -0.143  -0.006   0.182   0.260  -0.012   0.116  -0.080   2.030  -0.077   0.022   0.000   0.053   0.006
 -0.016   0.001   0.015   0.010   0.018   0.042   0.016  -0.027  -0.033  -0.035  -0.077   0.006   0.001   0.003  -0.001   0.000
 -0.024   0.092  -0.023  -0.045   0.006   0.034  -0.067   0.014   0.041  -0.025   0.022   0.001   0.303   0.007   0.031  -0.030
 -0.004  -0.064  -0.027  -0.049  -0.000  -0.006   0.061   0.041   0.065  -0.038   0.000   0.003   0.007   0.305   0.016   0.002
 -0.101  -0.001   0.038   0.061  -0.116   0.101   0.019  -0.048  -0.129   0.153   0.053  -0.001   0.031   0.016   0.278  -0.002
 -0.001  -0.016   0.010   0.001   0.014   0.005   0.020  -0.016   0.001  -0.025   0.006   0.000  -0.030   0.002  -0.002   0.003
 -0.001  -0.001   0.005  -0.000   0.004   0.006   0.010  -0.008   0.001  -0.004   0.003  -0.000   0.001  -0.033  -0.002  -0.000
  0.003  -0.001  -0.004  -0.007   0.011   0.004   0.003   0.004   0.013  -0.014  -0.003   0.000  -0.002  -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
 -----------------------------------------------------------------------------------------------
   0.318E+02 0.490E+02 0.605E+02   -.322E+02 -.510E+02 -.606E+02   -.124E+01 0.629E+00 0.442E+00   -.322E-02 -.114E-02 0.104E-02
   0.398E+02 -.664E+02 0.399E+02   -.401E+02 0.688E+02 -.408E+02   -.100E+01 -.211E+00 0.214E+01   0.207E-02 0.565E-02 -.255E-02
   -.563E+02 -.287E+02 -.347E+02   0.556E+02 0.293E+02 0.363E+02   0.128E+01 0.137E+01 0.336E+00   -.125E-02 -.493E-02 -.919E-03
   0.403E+02 -.277E+01 -.600E+02   -.366E+02 0.441E+01 0.592E+02   -.273E+01 -.136E+01 -.233E+00   0.502E-02 -.252E-02 -.414E-02
   0.717E+02 -.369E+02 0.103E+03   -.719E+02 0.346E+02 -.104E+03   -.120E+00 0.102E+01 0.109E+01   0.143E-01 -.172E-02 0.165E-01
   0.146E+02 0.716E+02 -.143E+03   -.146E+02 -.743E+02 0.146E+03   0.756E+00 0.241E+01 -.108E+01   0.153E-01 -.288E-02 -.780E-02
   -.744E+02 -.335E+02 -.860E+01   0.751E+02 0.333E+02 0.116E+02   -.763E+00 -.143E+01 -.118E+01   -.370E-02 0.153E-01 -.500E-02
   -.194E+02 0.545E+02 -.848E+02   0.180E+02 -.549E+02 0.850E+02   0.221E+00 -.722E-01 -.475E+00   -.121E-01 -.255E-02 -.279E-02
   -.464E+02 -.238E+02 0.382E+02   0.467E+02 0.247E+02 -.389E+02   0.162E+01 0.120E+00 -.143E+01   -.632E-02 -.703E-03 0.352E-02
   0.329E+02 0.388E+01 0.163E+02   -.328E+02 -.378E+01 -.168E+02   -.900E+00 0.123E+01 -.482E+00   0.326E-02 -.192E-02 0.410E-03
   0.116E+02 -.162E+02 -.105E+01   -.110E+02 0.165E+02 0.135E+01   -.239E+00 -.645E+00 -.157E+00   0.193E-02 0.218E-02 0.198E-02
   -.312E+02 -.138E+02 -.322E+02   0.305E+02 0.136E+02 0.334E+02   0.638E+00 0.247E+00 -.112E+01   -.642E-02 0.397E-03 -.317E-02
   -.531E+01 0.234E+02 -.329E+01   0.545E+01 -.235E+02 0.412E+01   -.305E+00 -.724E-01 -.145E+01   -.458E-02 -.266E-02 0.203E-02
   0.133E+02 -.149E+02 -.415E+01   -.156E+02 0.152E+02 0.463E+01   -.993E-02 -.115E+01 -.124E+01   0.264E-02 0.173E-02 -.240E-02
   0.118E+02 0.319E+02 0.943E+02   -.121E+02 -.317E+02 -.954E+02   0.145E+01 0.273E+00 -.160E+01   0.668E-02 0.268E-02 0.281E-02
   -.355E+02 0.656E+00 0.240E+02   0.355E+02 -.143E+01 -.250E+02   0.216E+01 -.382E+00 0.196E+01   -.557E-02 0.285E-02 0.334E-02
 -----------------------------------------------------------------------------------------------
   -.824E+00 -.199E+01 0.447E+01   0.355E-13 -.711E-14 -.355E-14   0.814E+00 0.197E+01 -.447E+01   0.800E-02 0.971E-02 0.282E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17917      2.35066      0.86074        -1.685143     -1.390750      0.326913
      1.78227      4.47145      1.54963        -1.315823      2.256024      1.191956
      5.02020      1.07009      2.07891         0.546417      2.018449      1.914560
      2.34195      0.24289      2.67767         0.911224      0.283988     -1.036085
      3.51054      0.17570      0.31410        -0.287276     -1.265444      0.572443
      3.36447      3.02251      2.79396         0.801085     -0.249854      1.398501
      5.04189      4.78728      1.78167         0.000104     -1.635319      1.830714
      0.30465      3.19716      3.35643        -1.190217     -0.451266     -0.337968
      0.21950      0.02675      0.46096         1.876945      1.045567     -2.039353
      2.43047      1.60984      5.03386        -0.813611      1.328925     -0.989913
      2.07261      4.78479      4.99252         0.427005     -0.333399      0.153278
      0.23280      6.46088      3.73662        -0.071437      0.050086      0.012302
      5.58327      1.81689      5.30572        -0.169950     -0.147560     -0.618757
      4.50514      5.69730      4.43696        -2.315556     -0.811254     -0.761146
      3.67145      3.35623      0.07885         1.144194      0.447794     -2.633581
      6.09770      4.27616      5.82607         2.140366     -1.154112      1.010554
 -----------------------------------------------------------------------------------
    total drift:                               -0.001672     -0.008125     -0.005582


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.14352615 eV

  energy  without entropy=     -176.14802583  energy(sigma->0) =     -176.14502605
 
 d Force =-0.1251139E-01[-0.219E-01,-0.315E-02]  d Energy =-0.1242876E-01-0.826E-04
 d Force =-0.1437395E+01[-0.153E+01,-0.134E+01]  d Ewald  =-0.1437432E+01 0.374E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.143526  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.398506 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
     LOOP+:  cpu time    3.40: 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    1.32: 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    1.37

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.9925326E-02  (-0.1578806E-03)
 number of electron     112.0000012 magnetization 
 augmentation part       25.2678890 magnetization 

 Broyden mixing:
  rms(total) = 0.22380E-02    rms(broyden)= 0.22326E-02
  rms(prec ) = 0.27743E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.08956515
  -Hartree energ DENC   =      -943.06971857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.15926743
  PAW double counting   =     15420.55961395   -14567.99967378
  entropy T*S    EENTRO =         0.00449709
  eigenvalues    EBANDS =      -259.71062607
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.13360949 eV

  energy without entropy =     -176.13810658  energy(sigma->0) =     -176.13510852


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




----------------------------------------- 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) :-0.6182780E-03  (-0.6475914E-03)
 number of electron     112.0000012 magnetization 
 augmentation part       25.2681253 magnetization 

 Broyden mixing:
  rms(total) = 0.21180E-02    rms(broyden)= 0.21149E-02
  rms(prec ) = 0.30309E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5621
  0.5621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.08956515
  -Hartree energ DENC   =      -943.07897684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.15859758
  PAW double counting   =     15420.46251479   -14567.90223446
  entropy T*S    EENTRO =         0.00449939
  eigenvalues    EBANDS =      -259.70299838
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.13422777 eV

  energy without entropy =     -176.13872715  energy(sigma->0) =     -176.13572756


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




----------------------------------------- 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
    --------------------------------------------
      LOOP:  cpu time    0.64: real time    0.65

 eigenvalue-minimisations  :   868
 total energy-change (2. order) : 0.9207380E-05  (-0.1311900E-04)
 number of electron     112.0000012 magnetization 
 augmentation part       25.2681253 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.08956515
  -Hartree energ DENC   =      -943.07280964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.15907011
  PAW double counting   =     15420.37871561   -14567.81862277
  entropy T*S    EENTRO =         0.00449938
  eigenvalues    EBANDS =      -259.70849635
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.13421856 eV

  energy without entropy =     -176.13871795  energy(sigma->0) =     -176.13571836


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




 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 -36.6705       2 -36.6502       3 -36.5680       4 -36.2915       5 -34.0006
       6 -33.9088       7 -33.7915       8 -33.9187       9 -34.5333      10 -35.0792
      11 -34.7190      12 -34.3560      13 -38.6278      14 -38.6661      15 -38.7166
      16 -38.3412
 
 
 
 E-fermi :   6.7247     XC(G=0): -12.6385     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7366      2.00000
      2     -24.6380      2.00000
      3     -24.4204      2.00000
      4     -24.4096      2.00000
      5     -24.3476      2.00000
      6     -24.3162      2.00000
      7     -24.2936      2.00000
      8     -24.2343      2.00000
      9     -24.1925      2.00000
     10     -24.1520      2.00000
     11     -23.8636      2.00000
     12     -23.7342      2.00000
     13      -1.4310      2.00000
     14       1.1959      2.00000
     15       1.3160      2.00000
     16       1.4762      2.00000
     17       1.7788      2.00000
     18       1.8115      2.00000
     19       2.0209      2.00000
     20       2.0536      2.00000
     21       2.1857      2.00000
     22       2.3677      2.00000
     23       2.4369      2.00000
     24       2.5842      2.00000
     25       2.6633      2.00000
     26       2.8932      2.00000
     27       2.9478      2.00000
     28       3.0745      2.00000
     29       3.2442      2.00000
     30       3.2732      2.00000
     31       3.3044      2.00000
     32       3.4807      2.00000
     33       3.5098      2.00000
     34       3.6141      2.00000
     35       3.7426      2.00000
     36       3.9545      2.00000
     37       4.0165      2.00000
     38       4.2044      2.00000
     39       4.2811      2.00000
     40       4.4603      2.00000
     41       4.4842      2.00000
     42       4.5097      2.00000
     43       4.6616      2.00000
     44       4.7898      2.00000
     45       4.8955      2.00000
     46       5.0078      2.00000
     47       5.1007      2.00000
     48       5.2678      2.00000
     49       5.3691      2.00000
     50       5.4798      2.00000
     51       5.5994      2.00000
     52       5.6905      2.00000
     53       5.7413      2.00000
     54       6.0023      2.00000
     55       6.0973      2.00000
     56       6.3265      2.00000
     57       6.7900      0.00001
     58       6.9924     -0.00001
     59       7.1634     -0.00000
     60       7.2969     -0.00000
     61       7.3775     -0.00000
     62       7.5293     -0.00000
     63       7.6090     -0.00000
     64       7.6918     -0.00000
     65       7.8581     -0.00000
     66       7.9772     -0.00000
     67       8.1497     -0.00000
     68       8.2196     -0.00000
     69       8.2773     -0.00000
     70       8.4863     -0.00000
     71       8.6005     -0.00000
     72       8.6633     -0.00000
     73       8.7722     -0.00000
     74       9.1338      0.00000
     75       9.1523      0.00000
     76       9.2923      0.00000
     77       9.3291      0.00000
     78       9.5053      0.00000
     79       9.5399      0.00000
     80       9.7359      0.00000
     81       9.8820      0.00000
     82       9.9833      0.00000
     83      10.0814      0.00000
     84      10.1399      0.00000
     85      10.2083      0.00000
     86      10.2869      0.00000
     87      10.3395      0.00000
     88      10.5866      0.00000
     89      10.6215      0.00000
     90      10.8488      0.00000
     91      10.9326      0.00000
     92      11.0429      0.00000
     93      11.1222      0.00000
     94      11.2201      0.00000
     95      11.3426      0.00000
     96      11.4329      0.00000
     97      11.6361      0.00000
     98      11.7658      0.00000
     99      11.9377      0.00000
    100      12.0033      0.00000
    101      12.2130      0.00000
    102      12.3271      0.00000
    103      12.5369      0.00000
    104      12.7067      0.00000
    105      13.2487      0.00000
    106      14.8661      0.00000
    107      15.2524      0.00000
    108      15.5725      0.00000
    109      16.1526      0.00000
    110      16.3111      0.00000
    111      16.7087      0.00000
    112      16.8142      0.00000
    113      17.0017      0.00000
    114      17.6656      0.00000
    115      17.8331      0.00000
    116      17.9165      0.00000
    117      18.1591      0.00000
    118      18.4534      0.00000
    119      18.8413      0.00000
    120      19.0316      0.00000
    121      19.2757      0.00000
    122      19.5941      0.00000
    123      19.6658      0.00000
    124      19.9364      0.00000
    125      20.0840      0.00000
    126      20.2750      0.00000
    127      20.3187      0.00000
    128      20.4426      0.00000
    129      20.5237      0.00000
    130      20.7532      0.00000
    131      20.7879      0.00000
    132      20.8902      0.00000
    133      21.1276      0.00000
    134      21.4193      0.00000
    135      21.7782      0.00000
    136      21.9734      0.00000
    137      22.2009      0.00000
    138      22.3065      0.00000
    139      22.4734      0.00000
    140      22.5896      0.00000
    141      22.8484      0.00000
    142      22.9221      0.00000
    143      23.0393      0.00000
    144      23.1683      0.00000
    145      23.5108      0.00000
    146      23.6385      0.00000
    147      23.7955      0.00000
    148      24.1774      0.00000
    149      24.3210      0.00000
    150      24.4602      0.00000
    151      24.5962      0.00000
    152      24.9009      0.00000
    153      24.9982      0.00000
    154      25.3794      0.00000
    155      25.5289      0.00000
    156      25.6256      0.00000
    157      25.7972      0.00000
    158      25.9237      0.00000
    159      26.0860      0.00000
    160      26.2872      0.00000
    161      26.5122      0.00000
    162      26.6059      0.00000
    163      26.8522      0.00000
    164      27.1168      0.00000
    165      27.4006      0.00000
    166      27.4263      0.00000
    167      27.8409      0.00000
    168      27.9764      0.00000
    169      28.0181      0.00000
    170      28.2592      0.00000
    171      28.5841      0.00000
    172      28.7162      0.00000
    173      28.9973      0.00000
    174      29.1409      0.00000
    175      29.3714      0.00000
    176      29.4627      0.00000
    177      29.7087      0.00000
    178      29.8433      0.00000
    179      30.0820      0.00000
    180      30.1582      0.00000
    181      30.5924      0.00000
    182      30.6854      0.00000
    183      30.7201      0.00000
    184      30.9549      0.00000
    185      31.1823      0.00000
    186      31.3344      0.00000
    187      31.3583      0.00000
    188      31.7815      0.00000
    189      32.0165      0.00000
    190      32.1328      0.00000
    191      32.3114      0.00000
    192      32.6251      0.00000
    193      32.7321      0.00000
    194      32.9054      0.00000
    195      33.0535      0.00000
    196      33.2042      0.00000
    197      33.2710      0.00000
    198      33.3973      0.00000
    199      33.6392      0.00000
    200      33.6548      0.00000
    201      33.8547      0.00000
    202      33.9710      0.00000
    203      34.1236      0.00000
    204      34.2531      0.00000
    205      34.3198      0.00000
    206      34.3902      0.00000
    207      34.4669      0.00000
    208      34.5794      0.00000
    209      34.7910      0.00000
    210      34.8758      0.00000
    211      35.1207      0.00000
    212      35.1655      0.00000
    213      35.2964      0.00000
    214      35.3259      0.00000
    215      35.6163      0.00000
    216      35.8903      0.00000
    217      35.9383      0.00000
    218      35.9891      0.00000
    219      36.0439      0.00000
    220      36.3468      0.00000
    221      36.5057      0.00000
    222      36.7028      0.00000
    223      36.9733      0.00000
    224      37.2466      0.00000
    225      37.3608      0.00000
    226      37.4393      0.00000
    227      37.5295      0.00000
    228      37.7507      0.00000
    229      37.8210      0.00000
    230      37.9752      0.00000
    231      38.0357      0.00000
    232      38.3003      0.00000
    233      38.4005      0.00000
    234      38.5399      0.00000
    235      38.6693      0.00000
    236      38.7924      0.00000
    237      38.9987      0.00000
    238      39.0813      0.00000
    239      39.2094      0.00000
    240      39.3201      0.00000
    241      39.4056      0.00000
    242      39.4777      0.00000
    243      39.6786      0.00000
    244      39.8065      0.00000
    245      39.9278      0.00000
    246      40.0029      0.00000
    247      40.2280      0.00000
    248      40.3340      0.00000
    249      40.6168      0.00000
    250      40.7950      0.00000
    251      40.8167      0.00000
    252      40.9327      0.00000
    253      41.0438      0.00000
    254      41.1875      0.00000
    255      41.3837      0.00000
    256      41.4236      0.00000
    257      41.5552      0.00000
    258      41.6485      0.00000
    259      41.6895      0.00000
    260      41.7212      0.00000
    261      41.7700      0.00000
    262      41.7934      0.00000
    263      41.8178      0.00000
    264      41.8532      0.00000
    265      41.8656      0.00000
    266      41.8863      0.00000
    267      41.9279      0.00000
    268      41.9360      0.00000
    269      41.9605      0.00000
    270      41.9666      0.00000
    271      42.0070      0.00000
    272      42.0337      0.00000
    273      42.0531      0.00000
    274      42.0680      0.00000
    275      42.1103      0.00000
    276      42.1362      0.00000
    277      42.1500      0.00000
    278      42.1822      0.00000
    279      42.2257      0.00000
    280      42.2697      0.00000
    281      42.3145      0.00000
    282      42.3354      0.00000
    283      42.3689      0.00000
    284      42.4378      0.00000
    285      42.4612      0.00000
    286      42.4831      0.00000
    287      42.5122      0.00000
    288      42.6082      0.00000
    289      42.6629      0.00000
    290      42.8412      0.00000
    291      42.9108      0.00000
    292      42.9940      0.00000
    293      43.1401      0.00000
    294      43.1866      0.00000
    295      43.4710      0.00000
    296      43.5490      0.00000
    297      43.7576      0.00000
    298      44.0156      0.00000
    299      44.1169      0.00000
    300      44.2486      0.00000
    301      44.4228      0.00000
    302      44.5906      0.00000
    303      44.6560      0.00000
    304      44.9324      0.00000
    305      45.0410      0.00000
    306      45.0812      0.00000
    307      45.3794      0.00000
    308      45.4729      0.00000
    309      45.6882      0.00000
    310      45.7868      0.00000
    311      46.0024      0.00000
    312      46.0324      0.00000
    313      46.1661      0.00000
    314      46.2718      0.00000
    315      46.3027      0.00000
    316      46.4714      0.00000
    317      46.6441      0.00000
    318      46.9097      0.00000
    319      47.0823      0.00000
    320      47.1688      0.00000
    321      47.2519      0.00000
    322      47.2973      0.00000
    323      47.3591      0.00000
    324      47.4120      0.00000
    325      47.4481      0.00000
    326      47.5168      0.00000
    327      47.6008      0.00000
    328      47.6771      0.00000
    329      47.7637      0.00000
    330      47.7881      0.00000
    331      47.8357      0.00000
    332      47.9402      0.00000
    333      48.0061      0.00000
    334      48.0249      0.00000
    335      48.1269      0.00000
    336      48.1993      0.00000
    337      48.2496      0.00000
    338      48.3508      0.00000
    339      48.5329      0.00000
    340      48.8327      0.00000
    341      48.9288      0.00000
    342      49.0666      0.00000
    343      49.2677      0.00000
    344      49.2947      0.00000
    345      49.5981      0.00000
    346      49.8220      0.00000
    347      49.9471      0.00000
    348      50.0402      0.00000
    349      50.2323      0.00000
    350      50.2888      0.00000
    351      50.5116      0.00000
    352      50.6712      0.00000
    353      50.8370      0.00000
    354      51.0708      0.00000
    355      51.0950      0.00000
    356      51.1322      0.00000
    357      51.4044      0.00000
    358      51.4535      0.00000
    359      51.7280      0.00000
    360      51.8247      0.00000
    361      51.9221      0.00000
    362      52.2052      0.00000
    363      52.2780      0.00000
    364      52.4303      0.00000
    365      52.6499      0.00000
    366      52.7543      0.00000
    367      53.0018      0.00000
    368      53.0488      0.00000
    369      53.1103      0.00000
    370      53.1635      0.00000
    371      53.4504      0.00000
    372      53.6447      0.00000
    373      53.7326      0.00000
    374      53.8287      0.00000
    375      53.9601      0.00000
    376      54.1433      0.00000
    377      54.2895      0.00000
    378      54.4945      0.00000
    379      54.5423      0.00000
    380      54.6687      0.00000
    381      54.8036      0.00000
    382      54.8147      0.00000
    383      54.9622      0.00000
    384      55.0930      0.00000
    385      55.3517      0.00000
    386      55.5279      0.00000
    387      55.5384      0.00000
    388      55.7971      0.00000
    389      55.9148      0.00000
    390      55.9841      0.00000
    391      56.1895      0.00000
    392      56.2746      0.00000
    393      56.4508      0.00000
    394      56.6516      0.00000
    395      56.6786      0.00000
    396      56.9500      0.00000
    397      57.0580      0.00000
    398      57.1350      0.00000
    399      57.1922      0.00000
    400      57.3027      0.00000
    401      57.4908      0.00000
    402      57.6529      0.00000
    403      57.8200      0.00000
    404      57.9301      0.00000
    405      58.0786      0.00000
    406      58.1481      0.00000
    407      58.2155      0.00000
    408      58.3043      0.00000
    409      58.4239      0.00000
    410      58.6076      0.00000
    411      58.7362      0.00000
    412      58.8777      0.00000
    413      58.9105      0.00000
    414      59.1580      0.00000
    415      59.3730      0.00000
    416      59.5883      0.00000
    417      59.6416      0.00000
    418      59.7874      0.00000
    419      59.8865      0.00000
    420      60.1263      0.00000
    421      60.2020      0.00000
    422      60.3512      0.00000
    423      60.4309      0.00000
    424      60.5370      0.00000
    425      60.6033      0.00000
    426      60.7317      0.00000
    427      60.8994      0.00000
    428      61.0281      0.00000
    429      61.2179      0.00000
    430      61.3401      0.00000
    431      61.3799      0.00000
    432      61.5819      0.00000
    433      61.6583      0.00000
    434      61.8853      0.00000
    435      62.0329      0.00000
    436      62.1168      0.00000
    437      62.3412      0.00000
    438      62.4824      0.00000
    439      62.5917      0.00000
    440      62.7581      0.00000
    441      62.7946      0.00000
    442      62.9874      0.00000
    443      63.0635      0.00000
    444      63.2326      0.00000
    445      63.3246      0.00000
    446      63.4554      0.00000
    447      63.5524      0.00000
    448      63.7701      0.00000
    449      63.8715      0.00000
    450      64.0101      0.00000
    451      64.0994      0.00000
    452      64.2838      0.00000
    453      64.3643      0.00000
    454      64.4057      0.00000
    455      64.4786      0.00000
    456      64.6336      0.00000
    457      64.7925      0.00000
    458      64.8768      0.00000
    459      65.0736      0.00000
    460      65.1323      0.00000
    461      65.1937      0.00000
    462      65.4537      0.00000
    463      65.4917      0.00000
    464      65.6836      0.00000
    465      65.9173      0.00000
    466      66.0070      0.00000
    467      66.1872      0.00000
    468      66.3893      0.00000
    469      66.4408      0.00000
    470      66.5719      0.00000
    471      66.6870      0.00000
    472      66.9449      0.00000
    473      67.0362      0.00000
    474      67.3198      0.00000
    475      67.4131      0.00000
    476      67.6593      0.00000
    477      67.9380      0.00000
    478      68.1010      0.00000
    479      68.3560      0.00000
    480      68.4475      0.00000
    481      68.5428      0.00000
    482      68.7924      0.00000
    483      69.1413      0.00000
    484      69.2635      0.00000
    485      69.2922      0.00000
    486      69.4207      0.00000
    487      69.5885      0.00000
    488      70.1693      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
 -7.273   0.031   0.024  -0.009   0.006  -7.497   0.031   0.023
  0.031  -7.262   0.004  -0.030   0.006   0.031  -7.487   0.004
  0.024   0.004  -7.259   0.011  -0.005   0.023   0.004  -7.484
 -0.009  -0.030   0.011  -7.238   0.020  -0.009  -0.030   0.011
  0.006   0.006  -0.005   0.020  -7.277   0.006   0.005  -0.005
 -7.497   0.031   0.023  -0.009   0.006  -7.711   0.031   0.023
  0.031  -7.487   0.004  -0.030   0.005   0.031  -7.701   0.004
  0.023   0.004  -7.484   0.011  -0.005   0.023   0.004  -7.698
 -0.009  -0.030   0.011  -7.462   0.019  -0.009  -0.029   0.010
  0.006   0.005  -0.005   0.019  -7.502   0.005   0.005  -0.005
  0.023   0.005  -0.008  -0.017  -0.009   0.023   0.006  -0.008
  0.046   0.010  -0.016  -0.033  -0.018   0.047   0.011  -0.016
  0.013   0.004  -0.017   0.004  -0.033   0.013   0.004  -0.017
  0.004   0.030  -0.011   0.016  -0.005   0.004   0.030  -0.011
  0.026   0.004  -0.006  -0.007   0.014   0.026   0.004  -0.006
  0.019   0.004  -0.023   0.004  -0.044   0.020   0.004  -0.023
  0.004   0.040  -0.014   0.023  -0.006   0.005   0.041  -0.014
  0.035   0.004  -0.009  -0.009   0.019   0.035   0.005  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.143  -0.184  -0.143   0.232   0.426  -3.258   0.265   0.252  -0.352  -0.513  -0.150  -0.015  -0.028  -0.002  -0.098  -0.000
 -0.184   2.307   0.415   0.321  -0.048   0.273  -3.311  -0.497  -0.487   0.050  -0.149   0.001   0.095  -0.059  -0.001  -0.016
 -0.143   0.415   1.772   0.140   0.015   0.263  -0.507  -2.647  -0.171  -0.137  -0.010   0.015  -0.022  -0.020   0.041   0.009
  0.232   0.321   0.140   1.761   0.152  -0.347  -0.473  -0.160  -2.666  -0.192  -0.150   0.011  -0.045  -0.047   0.066   0.001
  0.426  -0.048   0.015   0.152   1.832  -0.520   0.051  -0.129  -0.183  -2.818  -0.012   0.018   0.007  -0.000  -0.113   0.012
 -3.258   0.273   0.263  -0.347  -0.520   5.268  -0.171  -0.438   0.425   0.584   0.196   0.041   0.038  -0.006   0.096   0.003
  0.265  -3.311  -0.507  -0.473   0.051  -0.171   5.224   0.653   0.496  -0.127   0.262   0.015  -0.069   0.055   0.019   0.019
  0.252  -0.497  -2.647  -0.160  -0.129  -0.438   0.653   4.371   0.134   0.374  -0.018  -0.026   0.013   0.031  -0.049  -0.014
 -0.352  -0.487  -0.171  -2.666  -0.183   0.425   0.496   0.134   4.601   0.191   0.122  -0.034   0.041   0.062  -0.135   0.000
 -0.513   0.050  -0.137  -0.192  -2.818   0.584  -0.127   0.374   0.191   4.717  -0.071  -0.035  -0.027  -0.040   0.150  -0.021
 -0.150  -0.149  -0.010  -0.150  -0.012   0.196   0.262  -0.018   0.122  -0.071   2.036  -0.078   0.022  -0.005   0.051   0.005
 -0.015   0.001   0.015   0.011   0.018   0.041   0.015  -0.026  -0.034  -0.035  -0.078   0.006   0.001   0.003  -0.001   0.000
 -0.028   0.095  -0.022  -0.045   0.007   0.038  -0.069   0.013   0.041  -0.027   0.022   0.001   0.304   0.008   0.032  -0.030
 -0.002  -0.059  -0.020  -0.047  -0.000  -0.006   0.055   0.031   0.062  -0.040  -0.005   0.003   0.008   0.307   0.015   0.002
 -0.098  -0.001   0.041   0.066  -0.113   0.096   0.019  -0.049  -0.135   0.150   0.051  -0.001   0.032   0.015   0.280  -0.003
 -0.000  -0.016   0.009   0.001   0.012   0.003   0.019  -0.014   0.000  -0.021   0.005   0.000  -0.030   0.002  -0.003   0.003
 -0.002  -0.000   0.005  -0.001   0.004   0.006   0.008  -0.009   0.002  -0.003   0.002  -0.000   0.001  -0.034  -0.002  -0.000
  0.004  -0.001  -0.005  -0.007   0.011   0.003   0.002   0.005   0.012  -0.013  -0.003   0.000  -0.002  -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
 -----------------------------------------------------------------------------------------------
   0.317E+02 0.480E+02 0.586E+02   -.322E+02 -.497E+02 -.586E+02   -.120E+01 0.537E+00 0.505E+00   0.122E-02 -.144E-02 0.192E-02
   0.409E+02 -.661E+02 0.396E+02   -.414E+02 0.685E+02 -.406E+02   -.969E+00 -.143E+00 0.211E+01   0.245E-02 0.255E-02 0.136E-02
   -.564E+02 -.295E+02 -.358E+02   0.557E+02 0.302E+02 0.374E+02   0.119E+01 0.134E+01 0.363E+00   -.282E-02 -.194E-02 0.124E-02
   0.403E+02 -.369E+01 -.609E+02   -.367E+02 0.530E+01 0.601E+02   -.269E+01 -.138E+01 -.224E+00   0.155E-02 0.307E-03 -.993E-03
   0.729E+02 -.393E+02 0.106E+03   -.733E+02 0.372E+02 -.106E+03   -.893E-02 0.967E+00 0.126E+01   -.744E-03 0.284E-02 0.808E-02
   0.146E+02 0.736E+02 -.146E+03   -.144E+02 -.764E+02 0.148E+03   0.729E+00 0.257E+01 -.114E+01   0.268E-02 -.299E-02 0.349E-02
   -.756E+02 -.325E+02 -.947E+01   0.764E+02 0.322E+02 0.125E+02   -.789E+00 -.141E+01 -.115E+01   -.283E-02 0.378E-02 0.200E-02
   -.198E+02 0.559E+02 -.839E+02   0.185E+02 -.563E+02 0.839E+02   0.205E+00 -.134E+00 -.430E+00   0.136E-02 -.169E-02 -.324E-02
   -.465E+02 -.232E+02 0.379E+02   0.468E+02 0.240E+02 -.385E+02   0.163E+01 0.127E+00 -.142E+01   -.299E-03 -.213E-04 0.189E-02
   0.311E+02 0.462E+01 0.166E+02   -.310E+02 -.465E+01 -.170E+02   -.870E+00 0.119E+01 -.525E+00   0.853E-03 -.996E-03 -.159E-02
   0.108E+02 -.161E+02 -.286E+00   -.101E+02 0.164E+02 0.605E+00   -.197E+00 -.700E+00 -.197E+00   0.126E-02 0.730E-03 -.885E-03
   -.310E+02 -.147E+02 -.317E+02   0.303E+02 0.145E+02 0.328E+02   0.617E+00 0.343E+00 -.113E+01   0.688E-03 0.732E-03 -.212E-02
   -.384E+01 0.228E+02 -.213E+01   0.398E+01 -.228E+02 0.293E+01   -.418E+00 -.251E-01 -.147E+01   -.205E-02 -.480E-03 -.741E-03
   0.139E+02 -.150E+02 -.352E+01   -.162E+02 0.153E+02 0.399E+01   -.589E-03 -.122E+01 -.128E+01   -.113E-02 -.148E-03 -.266E-02
   0.106E+02 0.321E+02 0.960E+02   -.108E+02 -.319E+02 -.971E+02   0.159E+01 0.252E+00 -.172E+01   0.122E-02 0.601E-03 0.926E-03
   -.345E+02 0.111E+01 0.235E+02   0.344E+02 -.189E+01 -.245E+02   0.213E+01 -.379E+00 0.203E+01   -.168E-02 0.102E-02 0.978E-03
 -----------------------------------------------------------------------------------------------
   -.949E+00 -.194E+01 0.439E+01   0.284E-13 0.249E-13 0.000E+00   0.951E+00 0.193E+01 -.441E+01   0.172E-02 0.285E-02 0.966E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17788      2.34250      0.85209        -1.668248     -1.235308      0.544982
      1.77963      4.47066      1.55167        -1.407593      2.241663      1.113907
      5.02616      1.07335      2.07261         0.479036      1.998161      1.984043
      2.34596      0.24328      2.67809         0.946560      0.239071     -1.016884
      3.51630      0.16484      0.31892        -0.414757     -1.058769      0.389482
      3.36042      3.02501      2.78180         0.844212     -0.286263      1.546443
      5.04142      4.78762      1.78141         0.022072     -1.649776      1.853015
      0.29939      3.20253      3.36096        -1.160614     -0.551919     -0.440479
      0.22321      0.02637      0.46043         1.895226      0.974286     -2.028351
      2.42596      1.61681      5.03335        -0.769918      1.158352     -0.935094
      2.07112      4.78750      4.99502         0.462412     -0.391530      0.120333
      0.23650      6.45655      3.73873        -0.116335      0.186852     -0.025991
      5.59004      1.81301      5.31075        -0.282077     -0.050607     -0.672232
      4.50578      5.70378      4.43709        -2.316137     -0.900161     -0.806453
      3.66169      3.35158      0.08009         1.438849      0.474134     -2.733557
      6.09755      4.27740      5.82419         2.050363     -1.155988      1.096614
 -----------------------------------------------------------------------------------
    total drift:                                0.003052     -0.007801     -0.010224


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.13421856 eV

  energy  without entropy=     -176.13871795  energy(sigma->0) =     -176.13571836
 
 d Force =-0.9394537E-02[-0.187E-01,-0.553E-04]  d Energy =-0.9307593E-02-0.869E-04
 d Force =-0.1361506E+01[-0.145E+01,-0.127E+01]  d Ewald  =-0.1361557E+01 0.509E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.134219  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.389198 eV

  maximum distance moved by ions :      0.21E-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= 1.998 BETA=-1.005
     LOOP+:  cpu time    3.42: real time    3.44


----------------------------------------- Iteration   45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.31: 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    1.36

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.6623224E-02  (-0.2374157E-03)
 number of electron     112.0000005 magnetization 
 augmentation part       25.2675042 magnetization 

 Broyden mixing:
  rms(total) = 0.29325E-02    rms(broyden)= 0.29281E-02
  rms(prec ) = 0.30888E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6533.83361110
  -Hartree energ DENC   =      -944.29748653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14741602
  PAW double counting   =     15427.16010310   -14574.61575519
  entropy T*S    EENTRO =         0.00449877
  eigenvalues    EBANDS =      -259.72906804
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.12760455 eV

  energy without entropy =     -176.13210332  energy(sigma->0) =     -176.12910414


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




----------------------------------------- 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    0.39: real time    0.39
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.70

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7403483E-03  (-0.7686849E-03)
 number of electron     112.0000005 magnetization 
 augmentation part       25.2674393 magnetization 

 Broyden mixing:
  rms(total) = 0.23670E-02    rms(broyden)= 0.23645E-02
  rms(prec ) = 0.25999E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9268
  0.9268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6533.83361110
  -Hartree energ DENC   =      -944.29527896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14772052
  PAW double counting   =     15427.04045995   -14574.49607281
  entropy T*S    EENTRO =         0.00449879
  eigenvalues    EBANDS =      -259.73175071
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.12834489 eV

  energy without entropy =     -176.13284368  energy(sigma->0) =     -176.12984449


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




----------------------------------------- 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    0.35: 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  :   876
 total energy-change (2. order) : 0.1170620E-04  (-0.1528689E-04)
 number of electron     112.0000005 magnetization 
 augmentation part       25.2674393 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6533.83361110
  -Hartree energ DENC   =      -944.30159364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.14734453
  PAW double counting   =     15426.92129872   -14574.37609661
  entropy T*S    EENTRO =         0.00449878
  eigenvalues    EBANDS =      -259.72661528
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.12833319 eV

  energy without entropy =     -176.13283197  energy(sigma->0) =     -176.12983278


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




 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 -36.6613       2 -36.6519       3 -36.5769       4 -36.2933       5 -33.9999
       6 -33.9101       7 -33.7948       8 -33.9167       9 -34.5237      10 -35.0787
      11 -34.7134      12 -34.3553      13 -38.6268      14 -38.6604      15 -38.7133
      16 -38.3437
 
 
 
 E-fermi :   6.7329     XC(G=0): -12.6380     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7459      2.00000
      2     -24.6461      2.00000
      3     -24.4206      2.00000
      4     -24.4072      2.00000
      5     -24.3510      2.00000
      6     -24.3176      2.00000
      7     -24.2917      2.00000
      8     -24.2332      2.00000
      9     -24.1912      2.00000
     10     -24.1553      2.00000
     11     -23.8558      2.00000
     12     -23.7311      2.00000
     13      -1.4310      2.00000
     14       1.1949      2.00000
     15       1.3148      2.00000
     16       1.4764      2.00000
     17       1.7770      2.00000
     18       1.8056      2.00000
     19       2.0225      2.00000
     20       2.0543      2.00000
     21       2.1829      2.00000
     22       2.3682      2.00000
     23       2.4361      2.00000
     24       2.5829      2.00000
     25       2.6637      2.00000
     26       2.8905      2.00000
     27       2.9417      2.00000
     28       3.0742      2.00000
     29       3.2461      2.00000
     30       3.2788      2.00000
     31       3.3077      2.00000
     32       3.4714      2.00000
     33       3.5134      2.00000
     34       3.6111      2.00000
     35       3.7429      2.00000
     36       3.9638      2.00000
     37       4.0202      2.00000
     38       4.2129      2.00000
     39       4.2813      2.00000
     40       4.4603      2.00000
     41       4.4796      2.00000
     42       4.5197      2.00000
     43       4.6548      2.00000
     44       4.7939      2.00000
     45       4.8898      2.00000
     46       5.0129      2.00000
     47       5.1029      2.00000
     48       5.2711      2.00000
     49       5.3626      2.00000
     50       5.4825      2.00000
     51       5.6019      2.00000
     52       5.6804      2.00000
     53       5.7381      2.00000
     54       6.0029      2.00000
     55       6.1019      2.00000
     56       6.3237      2.00000
     57       6.7982      0.00001
     58       7.0039     -0.00001
     59       7.1621     -0.00000
     60       7.2934     -0.00000
     61       7.3589     -0.00000
     62       7.5404     -0.00000
     63       7.6080     -0.00000
     64       7.6870     -0.00000
     65       7.8713     -0.00000
     66       7.9724     -0.00000
     67       8.1573     -0.00000
     68       8.2295     -0.00000
     69       8.2872     -0.00000
     70       8.4870     -0.00000
     71       8.5969     -0.00000
     72       8.6657     -0.00000
     73       8.7669     -0.00000
     74       9.1292      0.00000
     75       9.1543      0.00000
     76       9.2894      0.00000
     77       9.3183      0.00000
     78       9.5031      0.00000
     79       9.5363      0.00000
     80       9.7289      0.00000
     81       9.8736      0.00000
     82      10.0006      0.00000
     83      10.0723      0.00000
     84      10.1394      0.00000
     85      10.2074      0.00000
     86      10.2815      0.00000
     87      10.3354      0.00000
     88      10.5875      0.00000
     89      10.6106      0.00000
     90      10.8441      0.00000
     91      10.9379      0.00000
     92      11.0481      0.00000
     93      11.1259      0.00000
     94      11.2222      0.00000
     95      11.3410      0.00000
     96      11.4341      0.00000
     97      11.6422      0.00000
     98      11.7622      0.00000
     99      11.9395      0.00000
    100      12.0047      0.00000
    101      12.2171      0.00000
    102      12.3310      0.00000
    103      12.5304      0.00000
    104      12.7175      0.00000
    105      13.2484      0.00000
    106      14.8508      0.00000
    107      15.2598      0.00000
    108      15.5713      0.00000
    109      16.1457      0.00000
    110      16.3229      0.00000
    111      16.6950      0.00000
    112      16.8326      0.00000
    113      17.0117      0.00000
    114      17.6688      0.00000
    115      17.8332      0.00000
    116      17.8993      0.00000
    117      18.1705      0.00000
    118      18.4631      0.00000
    119      18.8259      0.00000
    120      19.0221      0.00000
    121      19.2883      0.00000
    122      19.5858      0.00000
    123      19.6544      0.00000
    124      19.9364      0.00000
    125      20.0905      0.00000
    126      20.2812      0.00000
    127      20.3051      0.00000
    128      20.4495      0.00000
    129      20.5360      0.00000
    130      20.7478      0.00000
    131      20.7868      0.00000
    132      20.9066      0.00000
    133      21.1327      0.00000
    134      21.4206      0.00000
    135      21.7794      0.00000
    136      21.9728      0.00000
    137      22.1994      0.00000
    138      22.2936      0.00000
    139      22.4812      0.00000
    140      22.5929      0.00000
    141      22.8428      0.00000
    142      22.9317      0.00000
    143      23.0412      0.00000
    144      23.1765      0.00000
    145      23.5180      0.00000
    146      23.6574      0.00000
    147      23.8035      0.00000
    148      24.1998      0.00000
    149      24.3277      0.00000
    150      24.4702      0.00000
    151      24.5899      0.00000
    152      24.9021      0.00000
    153      25.0259      0.00000
    154      25.3792      0.00000
    155      25.5283      0.00000
    156      25.6155      0.00000
    157      25.8055      0.00000
    158      25.9140      0.00000
    159      26.0977      0.00000
    160      26.2664      0.00000
    161      26.5005      0.00000
    162      26.6051      0.00000
    163      26.8617      0.00000
    164      27.1114      0.00000
    165      27.4067      0.00000
    166      27.4176      0.00000
    167      27.8633      0.00000
    168      27.9861      0.00000
    169      28.0326      0.00000
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    185      31.1854      0.00000
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    244      39.8122      0.00000
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    269      41.9590      0.00000
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    271      42.0089      0.00000
    272      42.0352      0.00000
    273      42.0542      0.00000
    274      42.0721      0.00000
    275      42.1095      0.00000
    276      42.1376      0.00000
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    300      44.2398      0.00000
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    304      44.9169      0.00000
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    332      47.9420      0.00000
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    342      49.0516      0.00000
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    414      59.1529      0.00000
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    420      60.1230      0.00000
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    426      60.7326      0.00000
    427      60.8953      0.00000
    428      61.0267      0.00000
    429      61.1970      0.00000
    430      61.3285      0.00000
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    432      61.5777      0.00000
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    440      62.7334      0.00000
    441      62.8264      0.00000
    442      62.9889      0.00000
    443      63.0734      0.00000
    444      63.2233      0.00000
    445      63.3177      0.00000
    446      63.4480      0.00000
    447      63.5559      0.00000
    448      63.7701      0.00000
    449      63.8591      0.00000
    450      64.0236      0.00000
    451      64.0920      0.00000
    452      64.2565      0.00000
    453      64.3661      0.00000
    454      64.3929      0.00000
    455      64.4717      0.00000
    456      64.6421      0.00000
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    458      64.8744      0.00000
    459      65.0882      0.00000
    460      65.1329      0.00000
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    466      66.0120      0.00000
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    469      66.4317      0.00000
    470      66.5821      0.00000
    471      66.6806      0.00000
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    473      67.0140      0.00000
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    475      67.4089      0.00000
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    477      67.9478      0.00000
    478      68.0796      0.00000
    479      68.3563      0.00000
    480      68.4429      0.00000
    481      68.5558      0.00000
    482      68.8004      0.00000
    483      69.1135      0.00000
    484      69.1860      0.00000
    485      69.3092      0.00000
    486      69.4298      0.00000
    487      69.5708      0.00000
    488      70.0382      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
 -7.269   0.031   0.024  -0.009   0.006  -7.494   0.031   0.023
  0.031  -7.260   0.005  -0.030   0.005   0.031  -7.484   0.005
  0.024   0.005  -7.257   0.011  -0.005   0.023   0.005  -7.481
 -0.009  -0.030   0.011  -7.234   0.019  -0.009  -0.030   0.010
  0.006   0.005  -0.005   0.019  -7.274   0.006   0.005  -0.005
 -7.494   0.031   0.023  -0.009   0.006  -7.708   0.031   0.023
  0.031  -7.484   0.005  -0.030   0.005   0.031  -7.699   0.004
  0.023   0.005  -7.481   0.010  -0.005   0.023   0.004  -7.696
 -0.009  -0.030   0.010  -7.459   0.019  -0.009  -0.029   0.010
  0.006   0.005  -0.005   0.019  -7.499   0.005   0.005  -0.005
  0.023   0.005  -0.008  -0.017  -0.009   0.023   0.005  -0.008
  0.046   0.009  -0.015  -0.033  -0.018   0.047   0.010  -0.015
  0.012   0.001  -0.014   0.003  -0.028   0.012   0.001  -0.014
  0.003   0.026  -0.014   0.017  -0.005   0.004   0.026  -0.014
  0.022   0.003  -0.005  -0.010   0.014   0.022   0.004  -0.005
  0.018  -0.001  -0.019   0.004  -0.037   0.018  -0.000  -0.019
  0.004   0.034  -0.018   0.023  -0.006   0.004   0.035  -0.019
  0.030   0.004  -0.008  -0.012   0.020   0.030   0.004  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.154  -0.179  -0.148   0.230   0.424  -3.270   0.257   0.259  -0.347  -0.510  -0.162  -0.015  -0.033  -0.001  -0.095   0.001
 -0.179   2.306   0.404   0.333  -0.047   0.264  -3.308  -0.485  -0.499   0.051  -0.152   0.002   0.098  -0.054  -0.001  -0.015
 -0.148   0.404   1.778   0.143   0.008   0.269  -0.495  -2.657  -0.173  -0.126  -0.004   0.014  -0.020  -0.012   0.043   0.007
  0.230   0.333   0.143   1.772   0.148  -0.342  -0.487  -0.162  -2.681  -0.188  -0.156   0.011  -0.045  -0.045   0.071   0.002
  0.424  -0.047   0.008   0.148   1.842  -0.517   0.053  -0.118  -0.179  -2.833  -0.018   0.018   0.009   0.000  -0.110   0.010
 -3.270   0.264   0.269  -0.342  -0.517   5.280  -0.160  -0.445   0.418   0.582   0.209   0.040   0.043  -0.005   0.091   0.002
  0.257  -3.308  -0.495  -0.487   0.053  -0.160   5.218   0.640   0.512  -0.130   0.264   0.014  -0.071   0.049   0.020   0.017
  0.259  -0.485  -2.657  -0.162  -0.118  -0.445   0.640   4.382   0.136   0.359  -0.025  -0.025   0.011   0.020  -0.051  -0.012
 -0.347  -0.499  -0.173  -2.681  -0.179   0.418   0.512   0.136   4.625   0.187   0.127  -0.034   0.041   0.057  -0.142   0.000
 -0.510   0.051  -0.126  -0.188  -2.833   0.582  -0.130   0.359   0.187   4.737  -0.062  -0.035  -0.028  -0.042   0.145  -0.018
 -0.162  -0.152  -0.004  -0.156  -0.018   0.209   0.264  -0.025   0.127  -0.062   2.043  -0.078   0.022  -0.010   0.050   0.004
 -0.015   0.002   0.014   0.011   0.018   0.040   0.014  -0.025  -0.034  -0.035  -0.078   0.006   0.001   0.004  -0.001   0.000
 -0.033   0.098  -0.020  -0.045   0.009   0.043  -0.071   0.011   0.041  -0.028   0.022   0.001   0.305   0.009   0.033  -0.030
 -0.001  -0.054  -0.012  -0.045   0.000  -0.005   0.049   0.020   0.057  -0.042  -0.010   0.004   0.009   0.309   0.015   0.001
 -0.095  -0.001   0.043   0.071  -0.110   0.091   0.020  -0.051  -0.142   0.145   0.050  -0.001   0.033   0.015   0.281  -0.003
  0.001  -0.015   0.007   0.002   0.010   0.002   0.017  -0.012   0.000  -0.018   0.004   0.000  -0.030   0.001  -0.003   0.003
 -0.002   0.000   0.005  -0.001   0.004   0.005   0.007  -0.009   0.003  -0.003   0.002  -0.000   0.001  -0.034  -0.002  -0.000
  0.004  -0.001  -0.005  -0.007   0.010   0.001   0.002   0.006   0.011  -0.012  -0.003   0.000  -0.002  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.314E+02 0.469E+02 0.567E+02   -.319E+02 -.484E+02 -.565E+02   -.115E+01 0.445E+00 0.567E+00   0.363E-02 0.163E-02 0.153E-02
   0.419E+02 -.657E+02 0.393E+02   -.425E+02 0.680E+02 -.403E+02   -.926E+00 -.756E-01 0.209E+01   0.200E-02 -.474E-02 0.293E-02
   -.565E+02 -.300E+02 -.366E+02   0.558E+02 0.306E+02 0.382E+02   0.108E+01 0.131E+01 0.386E+00   -.228E-02 0.250E-02 0.176E-02
   0.405E+02 -.465E+01 -.618E+02   -.368E+02 0.623E+01 0.610E+02   -.264E+01 -.139E+01 -.218E+00   -.144E-02 0.197E-02 0.154E-02
   0.738E+02 -.416E+02 0.108E+03   -.744E+02 0.399E+02 -.109E+03   0.940E-01 0.922E+00 0.142E+01   -.812E-02 0.338E-02 -.622E-02
   0.149E+02 0.755E+02 -.148E+03   -.147E+02 -.785E+02 0.151E+03   0.703E+00 0.272E+01 -.119E+01   -.472E-02 0.257E-02 0.689E-02
   -.767E+02 -.317E+02 -.101E+02   0.776E+02 0.315E+02 0.130E+02   -.821E+00 -.141E+01 -.113E+01   -.259E-02 -.103E-01 0.851E-02
   -.205E+02 0.572E+02 -.831E+02   0.192E+02 -.577E+02 0.830E+02   0.188E+00 -.188E+00 -.382E+00   0.968E-02 0.270E-02 -.191E-02
   -.464E+02 -.225E+02 0.375E+02   0.467E+02 0.233E+02 -.381E+02   0.163E+01 0.133E+00 -.142E+01   0.369E-02 0.255E-03 -.146E-02
   0.292E+02 0.541E+01 0.167E+02   -.291E+02 -.557E+01 -.170E+02   -.838E+00 0.113E+01 -.567E+00   -.132E-02 0.189E-02 -.122E-02
   0.993E+01 -.159E+02 0.461E+00   -.928E+01 0.162E+02 -.132E+00   -.156E+00 -.754E+00 -.239E+00   0.148E-03 -.229E-02 -.222E-02
   -.309E+02 -.156E+02 -.312E+02   0.301E+02 0.155E+02 0.322E+02   0.593E+00 0.438E+00 -.113E+01   0.393E-02 -.653E-03 0.126E-02
   -.235E+01 0.222E+02 -.108E+01   0.248E+01 -.222E+02 0.185E+01   -.531E+00 0.123E-01 -.149E+01   0.121E-02 0.283E-02 -.185E-02
   0.144E+02 -.151E+02 -.302E+01   -.167E+02 0.154E+02 0.348E+01   0.124E-01 -.129E+01 -.130E+01   -.248E-02 -.360E-02 -.503E-03
   0.951E+01 0.324E+02 0.976E+02   -.951E+01 -.321E+02 -.986E+02   0.172E+01 0.233E+00 -.183E+01   -.365E-02 -.202E-03 -.729E-04
   -.334E+02 0.147E+01 0.230E+02   0.332E+02 -.224E+01 -.239E+02   0.210E+01 -.374E+00 0.211E+01   0.212E-02 -.182E-02 -.179E-02
 -----------------------------------------------------------------------------------------------
   -.106E+01 -.187E+01 0.433E+01   -.782E-13 0.178E-13 -.185E-12   0.106E+01 0.187E+01 -.434E+01   -.192E-03 -.384E-02 0.717E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17592      2.33382      0.84364        -1.628441     -1.057745      0.766024
      1.77642      4.47076      1.55417        -1.485473      2.202161      1.029731
      5.03232      1.07743      2.06709         0.405081      1.961840      2.037088
      2.35035      0.24376      2.67809         0.977232      0.195798     -0.992141
      3.52190      0.15351      0.32392        -0.529514     -0.843825      0.214537
      3.35671      3.02740      2.77026         0.866073     -0.323252      1.678918
      5.04095      4.78726      1.78193         0.050957     -1.651695      1.856111
      0.29363      3.20769      3.36531        -1.128398     -0.642230     -0.528124
      0.22733      0.02620      0.45947         1.896119      0.894032     -2.005968
      2.42126      1.62406      5.03264        -0.729265      0.975424     -0.883775
      2.06973      4.79014      4.99756         0.496809     -0.451361      0.087644
      0.24018      6.45225      3.74084        -0.163168      0.322985     -0.062099
      5.59676      1.80911      5.31566        -0.396588      0.037831     -0.722939
      4.50594      5.71008      4.43705        -2.301919     -0.990177     -0.842602
      3.65221      3.34702      0.08076         1.720660      0.507897     -2.815714
      6.09782      4.27841      5.82254         1.949642     -1.148557      1.175458
 -----------------------------------------------------------------------------------
    total drift:                               -0.000193     -0.010874     -0.007850


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.12833319 eV

  energy  without entropy=     -176.13283197  energy(sigma->0) =     -176.12983278
 
 d Force =-0.5969501E-02[-0.153E-01, 0.331E-02]  d Energy =-0.5885375E-02-0.841E-04
 d Force =-0.1255882E+01[-0.134E+01,-0.117E+01]  d Ewald  =-0.1255954E+01 0.718E-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  =      -176.128333  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.383313 eV

  maximum distance moved by ions :      0.21E-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=-1.003
     LOOP+:  cpu time    3.45: real time    3.47


----------------------------------------- Iteration   46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: 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  :  1600
 total energy-change (2. order) : 0.2771170E-02  (-0.2142462E-03)
 number of electron     112.0000000 magnetization 
 augmentation part       25.2667750 magnetization 

 Broyden mixing:
  rms(total) = 0.26121E-02    rms(broyden)= 0.26071E-02
  rms(prec ) = 0.27838E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6532.70822244
  -Hartree energ DENC   =      -945.40847799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13732978
  PAW double counting   =     15432.63246887   -14580.09813061
  entropy T*S    EENTRO =         0.00449797
  eigenvalues    EBANDS =      -259.74151021
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.12557372 eV

  energy without entropy =     -176.13007170  energy(sigma->0) =     -176.12707305


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  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    0.71: real time    0.72

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4730895E-03  (-0.5003333E-03)
 number of electron     112.0000000 magnetization 
 augmentation part       25.2666458 magnetization 

 Broyden mixing:
  rms(total) = 0.18289E-02    rms(broyden)= 0.18264E-02
  rms(prec ) = 0.21007E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0291
  1.0291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6532.70822244
  -Hartree energ DENC   =      -945.40369159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13783730
  PAW double counting   =     15432.54473925   -14580.01093195
  entropy T*S    EENTRO =         0.00449797
  eigenvalues    EBANDS =      -259.74573121
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.12604681 eV

  energy without entropy =     -176.13054478  energy(sigma->0) =     -176.12754614


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




----------------------------------------- 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    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.63: real time    0.64

 eigenvalue-minimisations  :   829
 total energy-change (2. order) : 0.1182365E-04  (-0.1228164E-04)
 number of electron     112.0000000 magnetization 
 augmentation part       25.2666458 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6532.70822244
  -Hartree energ DENC   =      -945.40828287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13751934
  PAW double counting   =     15432.42352315   -14579.88916879
  entropy T*S    EENTRO =         0.00449797
  eigenvalues    EBANDS =      -259.74199313
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.12603499 eV

  energy without entropy =     -176.13053296  energy(sigma->0) =     -176.12753431


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




 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 -36.6521       2 -36.6544       3 -36.5851       4 -36.2949       5 -33.9998
       6 -33.9116       7 -33.7993       8 -33.9147       9 -34.5138      10 -35.0778
      11 -34.7076      12 -34.3552      13 -38.6255      14 -38.6553      15 -38.7102
      16 -38.3470
 
 
 
 E-fermi :   6.3843     XC(G=0): -12.6376     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7564      2.00000
      2     -24.6552      2.00000
      3     -24.4212      2.00000
      4     -24.4052      2.00000
      5     -24.3551      2.00000
      6     -24.3195      2.00000
      7     -24.2905      2.00000
      8     -24.2323      2.00000
      9     -24.1899      2.00000
     10     -24.1585      2.00000
     11     -23.8480      2.00000
     12     -23.7275      2.00000
     13      -1.4311      2.00000
     14       1.1944      2.00000
     15       1.3139      2.00000
     16       1.4773      2.00000
     17       1.7756      2.00000
     18       1.7999      2.00000
     19       2.0243      2.00000
     20       2.0550      2.00000
     21       2.1808      2.00000
     22       2.3674      2.00000
     23       2.4361      2.00000
     24       2.5821      2.00000
     25       2.6639      2.00000
     26       2.8870      2.00000
     27       2.9352      2.00000
     28       3.0756      2.00000
     29       3.2483      2.00000
     30       3.2857      2.00000
     31       3.3120      2.00000
     32       3.4621      2.00000
     33       3.5175      2.00000
     34       3.6084      2.00000
     35       3.7440      2.00000
     36       3.9730      2.00000
     37       4.0236      2.00000
     38       4.2201      2.00000
     39       4.2814      2.00000
     40       4.4547      2.00000
     41       4.4792      2.00000
     42       4.5316      2.00000
     43       4.6479      2.00000
     44       4.7979      2.00000
     45       4.8817      2.00000
     46       5.0185      2.00000
     47       5.1065      2.00000
     48       5.2746      2.00000
     49       5.3555      2.00000
     50       5.4844      2.00000
     51       5.6062      2.00000
     52       5.6711      2.00000
     53       5.7351      2.00000
     54       6.0039      2.00000
     55       6.1068      2.00001
     56       6.3190      1.99999
     57       6.8056     -0.00000
     58       7.0162     -0.00000
     59       7.1607     -0.00000
     60       7.2901     -0.00000
     61       7.3408     -0.00000
     62       7.5508     -0.00000
     63       7.6075     -0.00000
     64       7.6818     -0.00000
     65       7.8831     -0.00000
     66       7.9655     -0.00000
     67       8.1663     -0.00000
     68       8.2358     -0.00000
     69       8.2992     -0.00000
     70       8.4868     -0.00000
     71       8.5941      0.00000
     72       8.6681      0.00000
     73       8.7634      0.00000
     74       9.1207      0.00000
     75       9.1593      0.00000
     76       9.2796      0.00000
     77       9.3131      0.00000
     78       9.4990      0.00000
     79       9.5355      0.00000
     80       9.7209      0.00000
     81       9.8652      0.00000
     82      10.0162      0.00000
     83      10.0627      0.00000
     84      10.1381      0.00000
     85      10.2075      0.00000
     86      10.2773      0.00000
     87      10.3309      0.00000
     88      10.5897      0.00000
     89      10.5993      0.00000
     90      10.8378      0.00000
     91      10.9417      0.00000
     92      11.0526      0.00000
     93      11.1306      0.00000
     94      11.2247      0.00000
     95      11.3374      0.00000
     96      11.4356      0.00000
     97      11.6465      0.00000
     98      11.7601      0.00000
     99      11.9421      0.00000
    100      12.0062      0.00000
    101      12.2192      0.00000
    102      12.3373      0.00000
    103      12.5250      0.00000
    104      12.7282      0.00000
    105      13.2479      0.00000
    106      14.8356      0.00000
    107      15.2674      0.00000
    108      15.5703      0.00000
    109      16.1394      0.00000
    110      16.3348      0.00000
    111      16.6821      0.00000
    112      16.8516      0.00000
    113      17.0215      0.00000
    114      17.6696      0.00000
    115      17.8346      0.00000
    116      17.8834      0.00000
    117      18.1827      0.00000
    118      18.4724      0.00000
    119      18.8101      0.00000
    120      19.0100      0.00000
    121      19.3031      0.00000
    122      19.5735      0.00000
    123      19.6435      0.00000
    124      19.9369      0.00000
    125      20.0953      0.00000
    126      20.2821      0.00000
    127      20.2936      0.00000
    128      20.4596      0.00000
    129      20.5486      0.00000
    130      20.7426      0.00000
    131      20.7846      0.00000
    132      20.9227      0.00000
    133      21.1360      0.00000
    134      21.4215      0.00000
    135      21.7822      0.00000
    136      21.9693      0.00000
    137      22.1983      0.00000
    138      22.2809      0.00000
    139      22.4867      0.00000
    140      22.5986      0.00000
    141      22.8357      0.00000
    142      22.9401      0.00000
    143      23.0456      0.00000
    144      23.1859      0.00000
    145      23.5215      0.00000
    146      23.6787      0.00000
    147      23.8121      0.00000
    148      24.2241      0.00000
    149      24.3332      0.00000
    150      24.4819      0.00000
    151      24.5837      0.00000
    152      24.8988      0.00000
    153      25.0515      0.00000
    154      25.3800      0.00000
    155      25.5301      0.00000
    156      25.6049      0.00000
    157      25.8094      0.00000
    158      25.9042      0.00000
    159      26.1120      0.00000
    160      26.2436      0.00000
    161      26.4883      0.00000
    162      26.6033      0.00000
    163      26.8725      0.00000
    164      27.1063      0.00000
    165      27.4048      0.00000
    166      27.4163      0.00000
    167      27.8845      0.00000
    168      27.9900      0.00000
    169      28.0515      0.00000
    170      28.2403      0.00000
    171      28.5716      0.00000
    172      28.7110      0.00000
    173      28.9841      0.00000
    174      29.1066      0.00000
    175      29.3996      0.00000
    176      29.4527      0.00000
    177      29.7192      0.00000
    178      29.8183      0.00000
    179      30.0706      0.00000
    180      30.1319      0.00000
    181      30.5931      0.00000
    182      30.6879      0.00000
    183      30.7384      0.00000
    184      30.9367      0.00000
    185      31.1889      0.00000
    186      31.3231      0.00000
    187      31.3777      0.00000
    188      31.7811      0.00000
    189      31.9992      0.00000
    190      32.1240      0.00000
    191      32.3165      0.00000
    192      32.6593      0.00000
    193      32.7269      0.00000
    194      32.9191      0.00000
    195      33.0411      0.00000
    196      33.2438      0.00000
    197      33.2612      0.00000
    198      33.3879      0.00000
    199      33.6429      0.00000
    200      33.6678      0.00000
    201      33.8502      0.00000
    202      33.9361      0.00000
    203      34.1348      0.00000
    204      34.2552      0.00000
    205      34.3179      0.00000
    206      34.3915      0.00000
    207      34.4843      0.00000
    208      34.5747      0.00000
    209      34.7867      0.00000
    210      34.8503      0.00000
    211      35.1166      0.00000
    212      35.1743      0.00000
    213      35.2511      0.00000
    214      35.3155      0.00000
    215      35.5948      0.00000
    216      35.8874      0.00000
    217      35.9332      0.00000
    218      36.0054      0.00000
    219      36.0469      0.00000
    220      36.3230      0.00000
    221      36.4810      0.00000
    222      36.6933      0.00000
    223      36.9595      0.00000
    224      37.2502      0.00000
    225      37.3812      0.00000
    226      37.4580      0.00000
    227      37.5741      0.00000
    228      37.7251      0.00000
    229      37.8251      0.00000
    230      37.9691      0.00000
    231      38.0155      0.00000
    232      38.3225      0.00000
    233      38.3924      0.00000
    234      38.5585      0.00000
    235      38.6605      0.00000
    236      38.7893      0.00000
    237      38.9852      0.00000
    238      39.0763      0.00000
    239      39.2351      0.00000
    240      39.3049      0.00000
    241      39.4184      0.00000
    242      39.5111      0.00000
    243      39.6860      0.00000
    244      39.8189      0.00000
    245      39.9477      0.00000
    246      40.0197      0.00000
    247      40.2690      0.00000
    248      40.3230      0.00000
    249      40.6301      0.00000
    250      40.7732      0.00000
    251      40.7911      0.00000
    252      40.9530      0.00000
    253      41.0586      0.00000
    254      41.2074      0.00000
    255      41.3909      0.00000
    256      41.4011      0.00000
    257      41.5347      0.00000
    258      41.6540      0.00000
    259      41.6937      0.00000
    260      41.7246      0.00000
    261      41.7775      0.00000
    262      41.8002      0.00000
    263      41.8244      0.00000
    264      41.8563      0.00000
    265      41.8663      0.00000
    266      41.8896      0.00000
    267      41.9311      0.00000
    268      41.9346      0.00000
    269      41.9575      0.00000
    270      41.9719      0.00000
    271      42.0102      0.00000
    272      42.0365      0.00000
    273      42.0552      0.00000
    274      42.0769      0.00000
    275      42.1080      0.00000
    276      42.1384      0.00000
    277      42.1594      0.00000
    278      42.1772      0.00000
    279      42.2246      0.00000
    280      42.2757      0.00000
    281      42.3189      0.00000
    282      42.3381      0.00000
    283      42.3762      0.00000
    284      42.4358      0.00000
    285      42.4723      0.00000
    286      42.4939      0.00000
    287      42.5135      0.00000
    288      42.6182      0.00000
    289      42.6769      0.00000
    290      42.8510      0.00000
    291      42.9164      0.00000
    292      43.0487      0.00000
    293      43.1348      0.00000
    294      43.2142      0.00000
    295      43.4326      0.00000
    296      43.5803      0.00000
    297      43.7902      0.00000
    298      43.9725      0.00000
    299      44.0966      0.00000
    300      44.2307      0.00000
    301      44.4363      0.00000
    302      44.5753      0.00000
    303      44.6165      0.00000
    304      44.9012      0.00000
    305      45.0458      0.00000
    306      45.0923      0.00000
    307      45.3643      0.00000
    308      45.4501      0.00000
    309      45.6769      0.00000
    310      45.7576      0.00000
    311      45.9550      0.00000
    312      46.0110      0.00000
    313      46.1160      0.00000
    314      46.2248      0.00000
    315      46.2774      0.00000
    316      46.4888      0.00000
    317      46.6699      0.00000
    318      46.9014      0.00000
    319      47.0943      0.00000
    320      47.1722      0.00000
    321      47.2485      0.00000
    322      47.2893      0.00000
    323      47.3474      0.00000
    324      47.4086      0.00000
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    326      47.5225      0.00000
    327      47.5919      0.00000
    328      47.6764      0.00000
    329      47.7594      0.00000
    330      47.7921      0.00000
    331      47.8350      0.00000
    332      47.9437      0.00000
    333      47.9999      0.00000
    334      48.0057      0.00000
    335      48.1530      0.00000
    336      48.1919      0.00000
    337      48.2661      0.00000
    338      48.3598      0.00000
    339      48.5433      0.00000
    340      48.8430      0.00000
    341      48.9021      0.00000
    342      49.0393      0.00000
    343      49.2687      0.00000
    344      49.2950      0.00000
    345      49.6204      0.00000
    346      49.7515      0.00000
    347      49.9122      0.00000
    348      50.0396      0.00000
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    350      50.2964      0.00000
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    416      59.5994      0.00000
    417      59.6466      0.00000
    418      59.8031      0.00000
    419      59.8884      0.00000
    420      60.1202      0.00000
    421      60.2405      0.00000
    422      60.3843      0.00000
    423      60.4294      0.00000
    424      60.5402      0.00000
    425      60.5897      0.00000
    426      60.7364      0.00000
    427      60.8897      0.00000
    428      61.0260      0.00000
    429      61.1765      0.00000
    430      61.3139      0.00000
    431      61.4151      0.00000
    432      61.5784      0.00000
    433      61.6533      0.00000
    434      61.9509      0.00000
    435      62.0474      0.00000
    436      62.1449      0.00000
    437      62.3186      0.00000
    438      62.4817      0.00000
    439      62.5941      0.00000
    440      62.7084      0.00000
    441      62.8552      0.00000
    442      62.9881      0.00000
    443      63.0766      0.00000
    444      63.2222      0.00000
    445      63.3118      0.00000
    446      63.4414      0.00000
    447      63.5629      0.00000
    448      63.7727      0.00000
    449      63.8445      0.00000
    450      64.0358      0.00000
    451      64.0826      0.00000
    452      64.2292      0.00000
    453      64.3533      0.00000
    454      64.3963      0.00000
    455      64.4662      0.00000
    456      64.6508      0.00000
    457      64.7914      0.00000
    458      64.8726      0.00000
    459      65.0909      0.00000
    460      65.1428      0.00000
    461      65.2322      0.00000
    462      65.4519      0.00000
    463      65.5138      0.00000
    464      65.6951      0.00000
    465      65.9049      0.00000
    466      66.0152      0.00000
    467      66.1913      0.00000
    468      66.3890      0.00000
    469      66.4251      0.00000
    470      66.5948      0.00000
    471      66.6753      0.00000
    472      66.9897      0.00000
    473      66.9962      0.00000
    474      67.3514      0.00000
    475      67.4008      0.00000
    476      67.6933      0.00000
    477      67.9566      0.00000
    478      68.0596      0.00000
    479      68.3534      0.00000
    480      68.4346      0.00000
    481      68.5936      0.00000
    482      68.8250      0.00000
    483      69.1864      0.00000
    484      69.2866      0.00000
    485      69.3158      0.00000
    486      69.4510      0.00000
    487      69.6173      0.00000
    488      69.9681      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
 -7.266   0.031   0.023  -0.008   0.006  -7.491   0.031   0.023
  0.031  -7.257   0.005  -0.029   0.004   0.031  -7.482   0.005
  0.023   0.005  -7.254   0.011  -0.005   0.023   0.005  -7.479
 -0.008  -0.029   0.011  -7.231   0.019  -0.008  -0.029   0.010
  0.006   0.004  -0.005   0.019  -7.271   0.006   0.004  -0.005
 -7.491   0.031   0.023  -0.008   0.006  -7.705   0.031   0.023
  0.031  -7.482   0.005  -0.029   0.004   0.031  -7.696   0.005
  0.023   0.005  -7.479   0.010  -0.005   0.023   0.005  -7.694
 -0.008  -0.029   0.010  -7.456   0.019  -0.008  -0.029   0.010
  0.006   0.004  -0.005   0.019  -7.495   0.006   0.004  -0.005
  0.023   0.005  -0.007  -0.017  -0.009   0.023   0.005  -0.008
  0.046   0.009  -0.015  -0.033  -0.018   0.046   0.009  -0.015
  0.010  -0.002  -0.010   0.003  -0.022   0.010  -0.002  -0.011
  0.003   0.021  -0.017   0.016  -0.005   0.003   0.021  -0.017
  0.017   0.003  -0.005  -0.013   0.014   0.017   0.003  -0.005
  0.015  -0.005  -0.014   0.004  -0.029   0.016  -0.005  -0.014
  0.004   0.028  -0.022   0.023  -0.006   0.004   0.029  -0.023
  0.024   0.004  -0.007  -0.016   0.020   0.024   0.004  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.164  -0.173  -0.152   0.227   0.422  -3.280   0.249   0.264  -0.341  -0.508  -0.174  -0.014  -0.037  -0.000  -0.091   0.002
 -0.173   2.305   0.393   0.344  -0.047   0.255  -3.307  -0.472  -0.511   0.053  -0.154   0.002   0.100  -0.048  -0.002  -0.015
 -0.152   0.393   1.782   0.146   0.001   0.274  -0.482  -2.667  -0.176  -0.114   0.002   0.014  -0.018  -0.004   0.045   0.006
  0.227   0.344   0.146   1.783   0.143  -0.335  -0.500  -0.165  -2.696  -0.182  -0.162   0.012  -0.046  -0.042   0.077   0.002
  0.422  -0.047   0.001   0.143   1.851  -0.514   0.054  -0.107  -0.174  -2.847  -0.024   0.018   0.010   0.001  -0.105   0.008
 -3.280   0.255   0.274  -0.335  -0.514   5.291  -0.149  -0.451   0.408   0.581   0.222   0.039   0.047  -0.005   0.084  -0.000
  0.249  -3.307  -0.482  -0.500   0.054  -0.149   5.215   0.625   0.528  -0.133   0.265   0.013  -0.073   0.042   0.020   0.015
  0.264  -0.472  -2.667  -0.165  -0.107  -0.451   0.625   4.391   0.138   0.343  -0.031  -0.024   0.009   0.009  -0.052  -0.009
 -0.341  -0.511  -0.176  -2.696  -0.174   0.408   0.528   0.138   4.648   0.182   0.133  -0.035   0.041   0.052  -0.148  -0.000
 -0.508   0.053  -0.114  -0.182  -2.847   0.581  -0.133   0.343   0.182   4.757  -0.054  -0.035  -0.030  -0.044   0.139  -0.013
 -0.174  -0.154   0.002  -0.162  -0.024   0.222   0.265  -0.031   0.133  -0.054   2.049  -0.079   0.022  -0.015   0.048   0.003
 -0.014   0.002   0.014   0.012   0.018   0.039   0.013  -0.024  -0.035  -0.035  -0.079   0.006   0.001   0.004  -0.001   0.000
 -0.037   0.100  -0.018  -0.046   0.010   0.047  -0.073   0.009   0.041  -0.030   0.022   0.001   0.306   0.009   0.034  -0.031
 -0.000  -0.048  -0.004  -0.042   0.001  -0.005   0.042   0.009   0.052  -0.044  -0.015   0.004   0.009   0.310   0.014   0.001
 -0.091  -0.002   0.045   0.077  -0.105   0.084   0.020  -0.052  -0.148   0.139   0.048  -0.001   0.034   0.014   0.283  -0.003
  0.002  -0.015   0.006   0.002   0.008  -0.000   0.015  -0.009  -0.000  -0.013   0.003   0.000  -0.031   0.001  -0.003   0.003
 -0.002   0.001   0.005  -0.001   0.004   0.005   0.005  -0.009   0.004  -0.003   0.002  -0.000   0.001  -0.034  -0.002  -0.000
  0.005  -0.001  -0.006  -0.007   0.009  -0.000   0.002   0.006   0.010  -0.011  -0.002   0.000  -0.002  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.309E+02 0.456E+02 0.548E+02   -.314E+02 -.468E+02 -.544E+02   -.109E+01 0.355E+00 0.627E+00   0.243E-02 0.135E-02 -.147E-02
   0.428E+02 -.651E+02 0.389E+02   -.435E+02 0.673E+02 -.401E+02   -.876E+00 -.997E-02 0.206E+01   0.717E-03 -.526E-02 0.887E-03
   -.564E+02 -.301E+02 -.371E+02   0.557E+02 0.308E+02 0.388E+02   0.967E+00 0.128E+01 0.404E+00   -.490E-03 0.300E-02 0.603E-05
   0.406E+02 -.564E+01 -.627E+02   -.370E+02 0.720E+01 0.619E+02   -.259E+01 -.141E+01 -.215E+00   -.214E-02 0.199E-02 0.216E-02
   0.745E+02 -.441E+02 0.110E+03   -.753E+02 0.426E+02 -.111E+03   0.189E+00 0.890E+00 0.156E+01   -.767E-02 0.136E-02 -.140E-01
   0.156E+02 0.774E+02 -.150E+03   -.154E+02 -.806E+02 0.153E+03   0.687E+00 0.286E+01 -.124E+01   -.520E-02 0.359E-02 0.427E-02
   -.777E+02 -.314E+02 -.103E+02   0.786E+02 0.312E+02 0.133E+02   -.858E+00 -.142E+01 -.111E+01   0.271E-03 -.928E-02 0.399E-02
   -.215E+02 0.586E+02 -.824E+02   0.203E+02 -.590E+02 0.821E+02   0.170E+00 -.234E+00 -.335E+00   0.591E-02 0.266E-03 0.563E-02
   -.461E+02 -.218E+02 0.372E+02   0.464E+02 0.225E+02 -.377E+02   0.162E+01 0.140E+00 -.141E+01   0.324E-02 0.109E-02 -.396E-02
   0.274E+02 0.625E+01 0.168E+02   -.272E+02 -.653E+01 -.170E+02   -.803E+00 0.107E+01 -.610E+00   -.135E-02 0.177E-02 0.822E-03
   0.916E+01 -.157E+02 0.119E+01   -.851E+01 0.160E+02 -.854E+00   -.118E+00 -.809E+00 -.281E+00   -.154E-04 -.194E-02 -.101E-02
   -.307E+02 -.165E+02 -.306E+02   0.300E+02 0.164E+02 0.317E+02   0.567E+00 0.530E+00 -.113E+01   0.259E-02 -.545E-03 0.405E-02
   -.839E+00 0.218E+02 -.139E+00   0.966E+00 -.217E+02 0.878E+00   -.641E+00 0.361E-01 -.151E+01   0.202E-02 0.227E-02 -.117E-02
   0.149E+02 -.154E+02 -.265E+01   -.172E+02 0.157E+02 0.311E+01   0.295E-01 -.135E+01 -.133E+01   -.146E-02 -.266E-02 0.350E-02
   0.854E+01 0.326E+02 0.989E+02   -.840E+01 -.323E+02 -.999E+02   0.185E+01 0.218E+00 -.193E+01   -.324E-02 -.119E-02 -.238E-02
   -.323E+02 0.173E+01 0.223E+02   0.320E+02 -.250E+01 -.232E+02   0.206E+01 -.366E+00 0.217E+01   0.207E-02 -.270E-02 -.350E-02
 -----------------------------------------------------------------------------------------------
   -.116E+01 -.178E+01 0.426E+01   -.355E-13 -.391E-13 -.110E-12   0.116E+01 0.178E+01 -.427E+01   -.234E-02 -.689E-02 -.221E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17330      2.32470      0.83547        -1.565235     -0.859011      0.988345
      1.77261      4.47175      1.55708        -1.545784      2.136892      0.940920
      5.03865      1.08231      2.06238         0.325009      1.910449      2.072614
      2.35515      0.24433      2.67770         1.002673      0.155242     -0.962277
      3.52729      0.14180      0.32902        -0.627066     -0.617222      0.047029
      3.35335      3.02966      2.75940         0.871728     -0.358437      1.794960
      5.04051      4.78621      1.78323         0.083626     -1.640315      1.842787
      0.28738      3.21259      3.36946        -1.093087     -0.721497     -0.603629
      0.23187      0.02622      0.45808         1.879623      0.805810     -1.972812
      2.41641      1.63152      5.03175        -0.692321      0.784273     -0.838167
      2.06845      4.79268      5.00012         0.530116     -0.513474      0.054665
      0.24383      6.44802      3.74295        -0.211626      0.456718     -0.096131
      5.60341      1.80522      5.32043        -0.512067      0.114193     -0.773693
      4.50561      5.71618      4.43683        -2.272546     -1.079875     -0.871740
      3.64307      3.34256      0.08084         1.986828      0.551661     -2.877547
      6.09850      4.27917      5.82113         1.841023     -1.132361      1.246927
 -----------------------------------------------------------------------------------
    total drift:                                0.000892     -0.006953     -0.007748


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.12603499 eV

  energy  without entropy=     -176.13053296  energy(sigma->0) =     -176.12753431
 
 d Force =-0.2372586E-02[-0.117E-01, 0.693E-02]  d Energy =-0.2298198E-02-0.744E-04
 d Force =-0.1125306E+01[-0.121E+01,-0.104E+01]  d Ewald  =-0.1125389E+01 0.827E-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  =      -176.126035  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.381014 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
     LOOP+:  cpu time    3.42: real time    3.44


----------------------------------------- Iteration   47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.32: 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  :  1592
 total energy-change (2. order) :-0.1068495E-02  (-0.9865850E-04)
 number of electron     111.9999996 magnetization 
 augmentation part       25.2658503 magnetization 

 Broyden mixing:
  rms(total) = 0.28517E-02    rms(broyden)= 0.28484E-02
  rms(prec ) = 0.29589E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6531.73229321
  -Hartree energ DENC   =      -946.37278395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12994969
  PAW double counting   =     15436.91102859   -14584.38386620
  entropy T*S    EENTRO =         0.00449981
  eigenvalues    EBANDS =      -259.75488112
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.12711531 eV

  energy without entropy =     -176.13161512  energy(sigma->0) =     -176.12861525


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




----------------------------------------- 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    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2456001E-03  (-0.2722469E-03)
 number of electron     111.9999996 magnetization 
 augmentation part       25.2657249 magnetization 

 Broyden mixing:
  rms(total) = 0.17703E-02    rms(broyden)= 0.17686E-02
  rms(prec ) = 0.19181E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4734
  1.4734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6531.73229321
  -Hartree energ DENC   =      -946.37347107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13016219
  PAW double counting   =     15436.94112430   -14584.41464758
  entropy T*S    EENTRO =         0.00449982
  eigenvalues    EBANDS =      -259.75354144
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.12736091 eV

  energy without entropy =     -176.13186072  energy(sigma->0) =     -176.12886085


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




----------------------------------------- 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    0.32: real time    0.32
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.62: real time    0.62

 eigenvalue-minimisations  :   790
 total energy-change (2. order) : 0.7893514E-06  (-0.7158813E-05)
 number of electron     111.9999996 magnetization 
 augmentation part       25.2657249 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6531.73229321
  -Hartree energ DENC   =      -946.37049053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13019296
  PAW double counting   =     15436.92158236   -14584.39502355
  entropy T*S    EENTRO =         0.00449981
  eigenvalues    EBANDS =      -259.75657250
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.12736012 eV

  energy without entropy =     -176.13185993  energy(sigma->0) =     -176.12886006


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




 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 -36.6430       2 -36.6578       3 -36.5928       4 -36.2961       5 -34.0012
       6 -33.9126       7 -33.8050       8 -33.9125       9 -34.5038      10 -35.0769
      11 -34.7012      12 -34.3557      13 -38.6239      14 -38.6508      15 -38.7073
      16 -38.3512
 
 
 
 E-fermi :   6.3775     XC(G=0): -12.6373     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7678      2.00000
      2     -24.6654      2.00000
      3     -24.4227      2.00000
      4     -24.4034      2.00000
      5     -24.3599      2.00000
      6     -24.3220      2.00000
      7     -24.2902      2.00000
      8     -24.2316      2.00000
      9     -24.1889      2.00000
     10     -24.1612      2.00000
     11     -23.8406      2.00000
     12     -23.7234      2.00000
     13      -1.4312      2.00000
     14       1.1943      2.00000
     15       1.3130      2.00000
     16       1.4788      2.00000
     17       1.7744      2.00000
     18       1.7946      2.00000
     19       2.0263      2.00000
     20       2.0556      2.00000
     21       2.1793      2.00000
     22       2.3655      2.00000
     23       2.4369      2.00000
     24       2.5818      2.00000
     25       2.6638      2.00000
     26       2.8828      2.00000
     27       2.9287      2.00000
     28       3.0786      2.00000
     29       3.2509      2.00000
     30       3.2936      2.00000
     31       3.3171      2.00000
     32       3.4531      2.00000
     33       3.5221      2.00000
     34       3.6060      2.00000
     35       3.7460      2.00000
     36       3.9819      2.00000
     37       4.0269      2.00000
     38       4.2255      2.00000
     39       4.2822      2.00000
     40       4.4465      2.00000
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    488      69.9232      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
 -7.263   0.031   0.023  -0.008   0.006  -7.488   0.031   0.023
  0.031  -7.254   0.005  -0.029   0.004   0.031  -7.479   0.005
  0.023   0.005  -7.252   0.010  -0.006   0.023   0.005  -7.477
 -0.008  -0.029   0.010  -7.228   0.019  -0.008  -0.029   0.010
  0.006   0.004  -0.006   0.019  -7.268   0.006   0.004  -0.005
 -7.488   0.031   0.023  -0.008   0.006  -7.702   0.031   0.022
  0.031  -7.479   0.005  -0.029   0.004   0.031  -7.694   0.005
  0.023   0.005  -7.477   0.010  -0.005   0.022   0.005  -7.691
 -0.008  -0.029   0.010  -7.453   0.019  -0.008  -0.028   0.010
  0.006   0.004  -0.005   0.019  -7.492   0.006   0.004  -0.005
  0.022   0.004  -0.007  -0.017  -0.009   0.023   0.004  -0.007
  0.045   0.008  -0.014  -0.033  -0.018   0.046   0.008  -0.014
  0.008  -0.006  -0.007   0.003  -0.016   0.008  -0.006  -0.007
  0.003   0.016  -0.020   0.016  -0.005   0.003   0.016  -0.020
  0.012   0.003  -0.004  -0.016   0.014   0.013   0.003  -0.004
  0.013  -0.009  -0.009   0.004  -0.021   0.013  -0.009  -0.010
  0.004   0.022  -0.027   0.022  -0.005   0.004   0.022  -0.027
  0.017   0.004  -0.006  -0.020   0.020   0.018   0.004  -0.006
 total augmentation occupancy for first ion, spin component:           1
  2.173  -0.168  -0.156   0.223   0.421  -3.289   0.241   0.268  -0.333  -0.506  -0.184  -0.013  -0.042   0.001  -0.086   0.003
 -0.168   2.305   0.382   0.355  -0.047   0.246  -3.307  -0.458  -0.522   0.055  -0.156   0.003   0.101  -0.042  -0.002  -0.014
 -0.156   0.382   1.786   0.149  -0.006   0.278  -0.470  -2.675  -0.180  -0.102   0.008   0.013  -0.016   0.005   0.046   0.004
  0.223   0.355   0.149   1.794   0.137  -0.327  -0.512  -0.167  -2.710  -0.176  -0.167   0.012  -0.046  -0.038   0.082   0.002
  0.421  -0.047  -0.006   0.137   1.860  -0.512   0.056  -0.096  -0.168  -2.861  -0.030   0.018   0.012   0.002  -0.100   0.005
 -3.289   0.246   0.278  -0.327  -0.512   5.299  -0.139  -0.455   0.397   0.580   0.234   0.037   0.050  -0.004   0.077  -0.003
  0.241  -3.307  -0.470  -0.512   0.056  -0.139   5.213   0.610   0.542  -0.137   0.266   0.012  -0.074   0.034   0.021   0.013
  0.268  -0.458  -2.675  -0.167  -0.096  -0.455   0.610   4.400   0.141   0.327  -0.036  -0.023   0.007  -0.002  -0.052  -0.007
 -0.333  -0.522  -0.180  -2.710  -0.168   0.397   0.542   0.141   4.671   0.176   0.139  -0.036   0.042   0.046  -0.154  -0.000
 -0.506   0.055  -0.102  -0.176  -2.861   0.580  -0.137   0.327   0.176   4.776  -0.045  -0.035  -0.032  -0.046   0.133  -0.009
 -0.184  -0.156   0.008  -0.167  -0.030   0.234   0.266  -0.036   0.139  -0.045   2.055  -0.079   0.022  -0.020   0.045   0.002
 -0.013   0.003   0.013   0.012   0.018   0.037   0.012  -0.023  -0.036  -0.035  -0.079   0.006   0.001   0.004  -0.001   0.000
 -0.042   0.101  -0.016  -0.046   0.012   0.050  -0.074   0.007   0.042  -0.032   0.022   0.001   0.306   0.010   0.035  -0.031
  0.001  -0.042   0.005  -0.038   0.002  -0.004   0.034  -0.002   0.046  -0.046  -0.020   0.004   0.010   0.312   0.013   0.001
 -0.086  -0.002   0.046   0.082  -0.100   0.077   0.021  -0.052  -0.154   0.133   0.045  -0.001   0.035   0.013   0.284  -0.003
  0.003  -0.014   0.004   0.002   0.005  -0.003   0.013  -0.007  -0.000  -0.009   0.002   0.000  -0.031   0.001  -0.003   0.003
 -0.002   0.001   0.004  -0.001   0.004   0.005   0.003  -0.009   0.005  -0.003   0.002  -0.000   0.001  -0.034  -0.002  -0.000
  0.006  -0.000  -0.006  -0.006   0.008  -0.002   0.001   0.007   0.009  -0.009  -0.002   0.000  -0.002  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.301E+02 0.443E+02 0.529E+02   -.306E+02 -.452E+02 -.523E+02   -.102E+01 0.267E+00 0.685E+00   0.208E-02 -.225E-02 -.204E-02
   0.434E+02 -.643E+02 0.386E+02   -.442E+02 0.663E+02 -.398E+02   -.821E+00 0.514E-01 0.203E+01   0.446E-02 -.338E-02 0.228E-02
   -.562E+02 -.300E+02 -.373E+02   0.556E+02 0.305E+02 0.390E+02   0.844E+00 0.124E+01 0.418E+00   -.302E-02 0.545E-02 0.436E-02
   0.408E+02 -.665E+01 -.636E+02   -.372E+02 0.819E+01 0.629E+02   -.254E+01 -.142E+01 -.214E+00   0.819E-03 0.358E-02 0.609E-02
   0.749E+02 -.465E+02 0.111E+03   -.759E+02 0.452E+02 -.113E+03   0.273E+00 0.864E+00 0.169E+01   -.647E-02 0.318E-02 -.189E-01
   0.168E+02 0.792E+02 -.151E+03   -.166E+02 -.826E+02 0.154E+03   0.677E+00 0.299E+01 -.129E+01   -.161E-02 -.448E-02 0.119E-01
   -.786E+02 -.314E+02 -.104E+02   0.796E+02 0.312E+02 0.132E+02   -.898E+00 -.143E+01 -.108E+01   -.731E-02 -.873E-02 0.831E-02
   -.228E+02 0.599E+02 -.818E+02   0.216E+02 -.604E+02 0.814E+02   0.151E+00 -.274E+00 -.288E+00   0.465E-02 -.736E-02 0.129E-01
   -.456E+02 -.210E+02 0.368E+02   0.459E+02 0.215E+02 -.373E+02   0.160E+01 0.146E+00 -.140E+01   0.225E-02 0.383E-02 -.601E-02
   0.255E+02 0.711E+01 0.169E+02   -.254E+02 -.752E+01 -.170E+02   -.766E+00 0.100E+01 -.653E+00   0.117E-02 0.115E-02 -.277E-02
   0.846E+01 -.156E+02 0.191E+01   -.782E+01 0.158E+02 -.156E+01   -.827E-01 -.864E+00 -.325E+00   0.292E-02 -.510E-03 -.311E-02
   -.307E+02 -.173E+02 -.301E+02   0.299E+02 0.172E+02 0.311E+02   0.538E+00 0.619E+00 -.112E+01   0.114E-02 0.139E-02 0.571E-02
   0.679E+00 0.214E+02 0.694E+00   -.558E+00 -.213E+02 0.143E-01   -.750E+00 0.488E-01 -.153E+01   -.984E-03 -.441E-03 -.354E-02
   0.154E+02 -.157E+02 -.242E+01   -.177E+02 0.160E+02 0.287E+01   0.495E-01 -.141E+01 -.134E+01   -.374E-02 -.115E-03 0.262E-02
   0.769E+01 0.329E+02 0.100E+03   -.743E+01 -.325E+02 -.101E+03   0.197E+01 0.205E+00 -.201E+01   -.148E-02 -.247E-02 -.566E-02
   -.312E+02 0.190E+01 0.217E+02   0.309E+02 -.265E+01 -.226E+02   0.202E+01 -.354E+00 0.223E+01   0.498E-04 -.264E-02 -.823E-02
 -----------------------------------------------------------------------------------------------
   -.123E+01 -.167E+01 0.419E+01   0.675E-13 0.391E-13 0.604E-13   0.124E+01 0.168E+01 -.420E+01   -.507E-02 -.138E-01 0.393E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17005      2.31524      0.82771        -1.479468     -0.643104      1.210345
      1.76818      4.47360      1.56037        -1.586220      2.046511      0.848698
      5.04512      1.08796      2.05850         0.238717      1.843772      2.088814
      2.36035      0.24496      2.67692         1.021563      0.117243     -0.928200
      3.53241      0.12983      0.33414        -0.706775     -0.388829     -0.108847
      3.35036      3.03176      2.74929         0.857989     -0.388594      1.892964
      5.04010      4.78447      1.78531         0.121927     -1.615216      1.811422
      0.28068      3.21719      3.37335        -1.054105     -0.792260     -0.665098
      0.23681      0.02641      0.45626         1.845443      0.710068     -1.929373
      2.41140      1.63915      5.03067        -0.658854      0.586902     -0.797333
      2.06727      4.79512      5.00269         0.561601     -0.577327      0.021842
      0.24744      6.44387      3.74504        -0.261842      0.586648     -0.128161
      5.60995      1.80134      5.32503        -0.628819      0.181125     -0.823851
      4.50480      5.72206      4.43643        -2.228781     -1.166816     -0.892970
      3.63434      3.33821      0.08031         2.234499      0.602812     -2.916971
      6.09957      4.27970      5.81998         1.725297     -1.108357      1.310491
 -----------------------------------------------------------------------------------
    total drift:                                0.002172     -0.005421     -0.006230


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.12736012 eV

  energy  without entropy=     -176.13185993  energy(sigma->0) =     -176.12886006
 
 d Force = 0.1247625E-02[-0.804E-02, 0.105E-01]  d Energy = 0.1325130E-02-0.775E-04
 d Force =-0.9758387E+00[-0.106E+01,-0.892E+00]  d Ewald  =-0.9759292E+00 0.905E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9996

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.127360  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.382340 eV

  maximum distance moved by ions :      0.22E-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= 1.991 BETA=-0.998
     LOOP+:  cpu time    3.43: real time    3.44


----------------------------------------- Iteration   48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.30: 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  :  1592
 total energy-change (2. order) :-0.4466438E-02  (-0.1067803E-03)
 number of electron     111.9999989 magnetization 
 augmentation part       25.2649512 magnetization 

 Broyden mixing:
  rms(total) = 0.28192E-02    rms(broyden)= 0.28153E-02
  rms(prec ) = 0.30388E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6530.91770746
  -Hartree energ DENC   =      -947.18177392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12529856
  PAW double counting   =     15440.61493212   -14588.09306220
  entropy T*S    EENTRO =         0.00450529
  eigenvalues    EBANDS =      -259.76455309
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.13182735 eV

  energy without entropy =     -176.13633264  energy(sigma->0) =     -176.13332911


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




----------------------------------------- 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    0.38: 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) :-0.3122131E-03  (-0.3383045E-03)
 number of electron     111.9999989 magnetization 
 augmentation part       25.2648459 magnetization 

 Broyden mixing:
  rms(total) = 0.19218E-02    rms(broyden)= 0.19200E-02
  rms(prec ) = 0.22652E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2850
  1.2850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6530.91770746
  -Hartree energ DENC   =      -947.19302015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12487738
  PAW double counting   =     15440.09366922   -14587.57159627
  entropy T*S    EENTRO =         0.00450538
  eigenvalues    EBANDS =      -259.75424337
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.13213956 eV

  energy without entropy =     -176.13664494  energy(sigma->0) =     -176.13364135


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




----------------------------------------- Iteration   48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  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  :   808
 total energy-change (2. order) : 0.5497591E-05  (-0.8190926E-05)
 number of electron     111.9999989 magnetization 
 augmentation part       25.2648459 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6530.91770746
  -Hartree energ DENC   =      -947.18604771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12519919
  PAW double counting   =     15439.78884576   -14587.26689114
  entropy T*S    EENTRO =         0.00450529
  eigenvalues    EBANDS =      -259.76077008
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.13213406 eV

  energy without entropy =     -176.13663935  energy(sigma->0) =     -176.13363582


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




 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 -36.6341       2 -36.6615       3 -36.5995       4 -36.2972       5 -34.0033
       6 -33.9141       7 -33.8106       8 -33.9098       9 -34.4937      10 -35.0755
      11 -34.6949      12 -34.3569      13 -38.6228      14 -38.6475      15 -38.7046
      16 -38.3561
 
 
 
 E-fermi :   6.3688     XC(G=0): -12.6372     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7796      2.00000
      2     -24.6762      2.00000
      3     -24.4246      2.00000
      4     -24.4017      2.00000
      5     -24.3648      2.00000
      6     -24.3248      2.00000
      7     -24.2903      2.00000
      8     -24.2309      2.00000
      9     -24.1876      2.00000
     10     -24.1633      2.00000
     11     -23.8328      2.00000
     12     -23.7184      2.00000
     13      -1.4314      2.00000
     14       1.1947      2.00000
     15       1.3122      2.00000
     16       1.4809      2.00000
     17       1.7734      2.00000
     18       1.7897      2.00000
     19       2.0284      2.00000
     20       2.0565      2.00000
     21       2.1786      2.00000
     22       2.3625      2.00000
     23       2.4384      2.00000
     24       2.5818      2.00000
     25       2.6635      2.00000
     26       2.8780      2.00000
     27       2.9224      2.00000
     28       3.0829      2.00000
     29       3.2544      2.00000
     30       3.3027      2.00000
     31       3.3230      2.00000
     32       3.4448      2.00000
     33       3.5269      2.00000
     34       3.6039      2.00000
     35       3.7487      2.00000
     36       3.9900      2.00000
     37       4.0299      2.00000
     38       4.2287      2.00000
     39       4.2843      2.00000
     40       4.4377      2.00000
     41       4.4813      2.00000
     42       4.5579      2.00000
     43       4.6344      2.00000
     44       4.8033      2.00000
     45       4.8630      2.00000
     46       5.0313      2.00000
     47       5.1144      2.00000
     48       5.2821      2.00000
     49       5.3400      2.00000
     50       5.4864      2.00000
     51       5.6197      2.00000
     52       5.6562      2.00000
     53       5.7300      2.00000
     54       6.0072      2.00000
     55       6.1166      2.00004
     56       6.3035      1.99996
     57       6.8182     -0.00000
     58       7.0423     -0.00000
     59       7.1574     -0.00000
     60       7.2848     -0.00000
     61       7.3077     -0.00000
     62       7.5692     -0.00000
     63       7.6047     -0.00000
     64       7.6725     -0.00000
     65       7.9011     -0.00000
     66       7.9462     -0.00000
     67       8.1875     -0.00000
     68       8.2371     -0.00000
     69       8.3291     -0.00000
     70       8.4836     -0.00000
     71       8.5925      0.00000
     72       8.6705      0.00000
     73       8.7610      0.00000
     74       9.1018      0.00000
     75       9.1684      0.00000
     76       9.2495      0.00000
     77       9.3100      0.00000
     78       9.4910      0.00000
     79       9.5378      0.00000
     80       9.7022      0.00000
     81       9.8496      0.00000
     82      10.0398      0.00000
     83      10.0436      0.00000
     84      10.1332      0.00000
     85      10.2099      0.00000
     86      10.2734      0.00000
     87      10.3213      0.00000
     88      10.5745      0.00000
     89      10.5989      0.00000
     90      10.8209      0.00000
     91      10.9438      0.00000
     92      11.0599      0.00000
     93      11.1419      0.00000
     94      11.2314      0.00000
     95      11.3276      0.00000
     96      11.4377      0.00000
     97      11.6495      0.00000
     98      11.7610      0.00000
     99      11.9488      0.00000
    100      12.0106      0.00000
    101      12.2176      0.00000
    102      12.3561      0.00000
    103      12.5181      0.00000
    104      12.7488      0.00000
    105      13.2467      0.00000
    106      14.8055      0.00000
    107      15.2832      0.00000
    108      15.5688      0.00000
    109      16.1286      0.00000
    110      16.3587      0.00000
    111      16.6596      0.00000
    112      16.8898      0.00000
    113      17.0404      0.00000
    114      17.6619      0.00000
    115      17.8419      0.00000
    116      17.8593      0.00000
    117      18.2084      0.00000
    118      18.4892      0.00000
    119      18.7779      0.00000
    120      18.9793      0.00000
    121      19.3389      0.00000
    122      19.5375      0.00000
    123      19.6230      0.00000
    124      19.9395      0.00000
    125      20.0982      0.00000
    126      20.2433      0.00000
    127      20.3062      0.00000
    128      20.4870      0.00000
    129      20.5750      0.00000
    130      20.7314      0.00000
    131      20.7771      0.00000
    132      20.9539      0.00000
    133      21.1374      0.00000
    134      21.4225      0.00000
    135      21.7906      0.00000
    136      21.9535      0.00000
    137      22.1978      0.00000
    138      22.2595      0.00000
    139      22.4923      0.00000
    140      22.6152      0.00000
    141      22.8166      0.00000
    142      22.9540      0.00000
    143      23.0615      0.00000
    144      23.2062      0.00000
    145      23.5199      0.00000
    146      23.7264      0.00000
    147      23.8306      0.00000
    148      24.2752      0.00000
    149      24.3412      0.00000
    150      24.5096      0.00000
    151      24.5717      0.00000
    152      24.8802      0.00000
    153      25.0934      0.00000
    154      25.3849      0.00000
    155      25.5404      0.00000
    156      25.5836      0.00000
    157      25.8044      0.00000
    158      25.8859      0.00000
    159      26.1434      0.00000
    160      26.1963      0.00000
    161      26.4653      0.00000
    162      26.5952      0.00000
    163      26.8955      0.00000
    164      27.0983      0.00000
    165      27.3773      0.00000
    166      27.4328      0.00000
    167      27.9222      0.00000
    168      27.9859      0.00000
    169      28.0950      0.00000
    170      28.2297      0.00000
    171      28.5684      0.00000
    172      28.7063      0.00000
    173      28.9489      0.00000
    174      29.0612      0.00000
    175      29.4226      0.00000
    176      29.4538      0.00000
    177      29.7403      0.00000
    178      29.7976      0.00000
    179      30.0166      0.00000
    180      30.1453      0.00000
    181      30.5888      0.00000
    182      30.6948      0.00000
    183      30.7596      0.00000
    184      30.9217      0.00000
    185      31.1975      0.00000
    186      31.3148      0.00000
    187      31.3939      0.00000
    188      31.7787      0.00000
    189      31.9787      0.00000
    190      32.1166      0.00000
    191      32.3248      0.00000
    192      32.6709      0.00000
    193      32.7383      0.00000
    194      32.9237      0.00000
    195      33.0294      0.00000
    196      33.2227      0.00000
    197      33.3213      0.00000
    198      33.3798      0.00000
    199      33.6429      0.00000
    200      33.6843      0.00000
    201      33.8448      0.00000
    202      33.9261      0.00000
    203      34.1452      0.00000
    204      34.2550      0.00000
    205      34.3115      0.00000
    206      34.3812      0.00000
    207      34.5007      0.00000
    208      34.5705      0.00000
    209      34.7818      0.00000
    210      34.8302      0.00000
    211      35.1051      0.00000
    212      35.1869      0.00000
    213      35.2099      0.00000
    214      35.3286      0.00000
    215      35.5599      0.00000
    216      35.8816      0.00000
    217      35.9103      0.00000
    218      36.0100      0.00000
    219      36.0706      0.00000
    220      36.3066      0.00000
    221      36.4626      0.00000
    222      36.6810      0.00000
    223      36.9514      0.00000
    224      37.2492      0.00000
    225      37.3701      0.00000
    226      37.4907      0.00000
    227      37.6284      0.00000
    228      37.6901      0.00000
    229      37.8373      0.00000
    230      37.9623      0.00000
    231      37.9986      0.00000
    232      38.3276      0.00000
    233      38.3944      0.00000
    234      38.5767      0.00000
    235      38.6554      0.00000
    236      38.7827      0.00000
    237      38.9750      0.00000
    238      39.0720      0.00000
    239      39.2404      0.00000
    240      39.2900      0.00000
    241      39.4225      0.00000
    242      39.5484      0.00000
    243      39.6829      0.00000
    244      39.8357      0.00000
    245      39.9602      0.00000
    246      40.0356      0.00000
    247      40.2930      0.00000
    248      40.3385      0.00000
    249      40.6413      0.00000
    250      40.7585      0.00000
    251      40.7739      0.00000
    252      40.9891      0.00000
    253      41.0675      0.00000
    254      41.2287      0.00000
    255      41.3547      0.00000
    256      41.4018      0.00000
    257      41.5091      0.00000
    258      41.6750      0.00000
    259      41.6988      0.00000
    260      41.7272      0.00000
    261      41.7866      0.00000
    262      41.8037      0.00000
    263      41.8275      0.00000
    264      41.8588      0.00000
    265      41.8704      0.00000
    266      41.8929      0.00000
    267      41.9304      0.00000
    268      41.9374      0.00000
    269      41.9540      0.00000
    270      41.9754      0.00000
    271      42.0112      0.00000
    272      42.0384      0.00000
    273      42.0571      0.00000
    274      42.0855      0.00000
    275      42.1036      0.00000
    276      42.1385      0.00000
    277      42.1644      0.00000
    278      42.1767      0.00000
    279      42.2245      0.00000
    280      42.2828      0.00000
    281      42.3205      0.00000
    282      42.3438      0.00000
    283      42.3856      0.00000
    284      42.4317      0.00000
    285      42.4745      0.00000
    286      42.5101      0.00000
    287      42.5156      0.00000
    288      42.6218      0.00000
    289      42.6860      0.00000
    290      42.8477      0.00000
    291      42.9080      0.00000
    292      43.0852      0.00000
    293      43.1436      0.00000
    294      43.2462      0.00000
    295      43.3774      0.00000
    296      43.6255      0.00000
    297      43.8145      0.00000
    298      43.9361      0.00000
    299      44.0788      0.00000
    300      44.2148      0.00000
    301      44.4544      0.00000
    302      44.5516      0.00000
    303      44.6050      0.00000
    304      44.8713      0.00000
    305      45.0284      0.00000
    306      45.1184      0.00000
    307      45.3557      0.00000
    308      45.4304      0.00000
    309      45.6761      0.00000
    310      45.7264      0.00000
    311      45.8922      0.00000
    312      46.0002      0.00000
    313      46.0699      0.00000
    314      46.1826      0.00000
    315      46.2569      0.00000
    316      46.5123      0.00000
    317      46.6978      0.00000
    318      46.8902      0.00000
    319      47.0976      0.00000
    320      47.1684      0.00000
    321      47.2388      0.00000
    322      47.2844      0.00000
    323      47.3369      0.00000
    324      47.4092      0.00000
    325      47.4557      0.00000
    326      47.5212      0.00000
    327      47.5827      0.00000
    328      47.6769      0.00000
    329      47.7329      0.00000
    330      47.7976      0.00000
    331      47.8347      0.00000
    332      47.9448      0.00000
    333      47.9895      0.00000
    334      47.9955      0.00000
    335      48.1789      0.00000
    336      48.2048      0.00000
    337      48.2918      0.00000
    338      48.3768      0.00000
    339      48.5479      0.00000
    340      48.8425      0.00000
    341      48.8884      0.00000
    342      49.0221      0.00000
    343      49.2457      0.00000
    344      49.3197      0.00000
    345      49.5822      0.00000
    346      49.6945      0.00000
    347      49.9004      0.00000
    348      50.0437      0.00000
    349      50.2223      0.00000
    350      50.3035      0.00000
    351      50.4553      0.00000
    352      50.7173      0.00000
    353      50.8485      0.00000
    354      51.0784      0.00000
    355      51.1286      0.00000
    356      51.1865      0.00000
    357      51.3895      0.00000
    358      51.4346      0.00000
    359      51.8243      0.00000
    360      51.8388      0.00000
    361      51.9714      0.00000
    362      52.1584      0.00000
    363      52.3675      0.00000
    364      52.4684      0.00000
    365      52.6017      0.00000
    366      52.7172      0.00000
    367      53.0104      0.00000
    368      53.0899      0.00000
    369      53.1061      0.00000
    370      53.2084      0.00000
    371      53.4402      0.00000
    372      53.6596      0.00000
    373      53.8190      0.00000
    374      53.8591      0.00000
    375      53.9860      0.00000
    376      54.1343      0.00000
    377      54.2818      0.00000
    378      54.5104      0.00000
    379      54.5836      0.00000
    380      54.6922      0.00000
    381      54.7550      0.00000
    382      54.8254      0.00000
    383      54.9721      0.00000
    384      55.1108      0.00000
    385      55.3079      0.00000
    386      55.5454      0.00000
    387      55.6027      0.00000
    388      55.8673      0.00000
    389      55.9158      0.00000
    390      56.0429      0.00000
    391      56.1754      0.00000
    392      56.2357      0.00000
    393      56.4419      0.00000
    394      56.5306      0.00000
    395      56.6950      0.00000
    396      56.9548      0.00000
    397      57.0344      0.00000
    398      57.1570      0.00000
    399      57.2077      0.00000
    400      57.2971      0.00000
    401      57.4988      0.00000
    402      57.6930      0.00000
    403      57.8008      0.00000
    404      57.9816      0.00000
    405      58.0880      0.00000
    406      58.1588      0.00000
    407      58.2151      0.00000
    408      58.3779      0.00000
    409      58.4867      0.00000
    410      58.6054      0.00000
    411      58.6808      0.00000
    412      58.8781      0.00000
    413      58.9791      0.00000
    414      59.1285      0.00000
    415      59.3238      0.00000
    416      59.6150      0.00000
    417      59.6568      0.00000
    418      59.8227      0.00000
    419      59.8808      0.00000
    420      60.1151      0.00000
    421      60.2679      0.00000
    422      60.3966      0.00000
    423      60.4197      0.00000
    424      60.5563      0.00000
    425      60.5786      0.00000
    426      60.7521      0.00000
    427      60.8754      0.00000
    428      61.0274      0.00000
    429      61.1435      0.00000
    430      61.2846      0.00000
    431      61.4401      0.00000
    432      61.5945      0.00000
    433      61.6579      0.00000
    434      61.9779      0.00000
    435      62.0547      0.00000
    436      62.1737      0.00000
    437      62.3043      0.00000
    438      62.4797      0.00000
    439      62.5925      0.00000
    440      62.6643      0.00000
    441      62.8930      0.00000
    442      62.9793      0.00000
    443      63.0717      0.00000
    444      63.2463      0.00000
    445      63.3033      0.00000
    446      63.4364      0.00000
    447      63.5809      0.00000
    448      63.7805      0.00000
    449      63.8167      0.00000
    450      64.0498      0.00000
    451      64.0702      0.00000
    452      64.1784      0.00000
    453      64.3264      0.00000
    454      64.4171      0.00000
    455      64.4620      0.00000
    456      64.6619      0.00000
    457      64.8113      0.00000
    458      64.8745      0.00000
    459      65.0816      0.00000
    460      65.1716      0.00000
    461      65.2589      0.00000
    462      65.4566      0.00000
    463      65.5432      0.00000
    464      65.7000      0.00000
    465      65.8900      0.00000
    466      66.0166      0.00000
    467      66.1759      0.00000
    468      66.3655      0.00000
    469      66.4212      0.00000
    470      66.6250      0.00000
    471      66.6652      0.00000
    472      66.9499      0.00000
    473      67.0496      0.00000
    474      67.3520      0.00000
    475      67.4026      0.00000
    476      67.7292      0.00000
    477      67.9592      0.00000
    478      68.0379      0.00000
    479      68.3582      0.00000
    480      68.4122      0.00000
    481      68.6100      0.00000
    482      68.8290      0.00000
    483      69.2775      0.00000
    484      69.3568      0.00000
    485      69.4514      0.00000
    486      69.6415      0.00000
    487      69.7377      0.00000
    488      69.9357      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
 -7.260   0.031   0.023  -0.007   0.006  -7.485   0.031   0.022
  0.031  -7.252   0.005  -0.028   0.003   0.031  -7.477   0.005
  0.023   0.005  -7.250   0.010  -0.006   0.022   0.005  -7.475
 -0.007  -0.028   0.010  -7.225   0.019  -0.007  -0.028   0.010
  0.006   0.003  -0.006   0.019  -7.264   0.006   0.003  -0.006
 -7.485   0.031   0.022  -0.007   0.006  -7.699   0.030   0.022
  0.031  -7.477   0.005  -0.028   0.003   0.030  -7.691   0.005
  0.022   0.005  -7.475   0.010  -0.006   0.022   0.005  -7.689
 -0.007  -0.028   0.010  -7.450   0.019  -0.007  -0.028   0.010
  0.006   0.003  -0.006   0.019  -7.489   0.006   0.003  -0.006
  0.022   0.004  -0.007  -0.017  -0.010   0.022   0.004  -0.007
  0.045   0.007  -0.014  -0.033  -0.019   0.045   0.008  -0.014
  0.006  -0.009  -0.003   0.003  -0.009   0.006  -0.009  -0.003
  0.003   0.011  -0.023   0.015  -0.005   0.003   0.011  -0.023
  0.008   0.003  -0.003  -0.018   0.014   0.008   0.003  -0.003
  0.010  -0.014  -0.005   0.003  -0.012   0.010  -0.014  -0.005
  0.003   0.015  -0.031   0.021  -0.005   0.003   0.015  -0.031
  0.011   0.003  -0.005  -0.024   0.019   0.011   0.003  -0.005
 total augmentation occupancy for first ion, spin component:           1
  2.180  -0.164  -0.159   0.219   0.420  -3.295   0.234   0.271  -0.324  -0.505  -0.194  -0.012  -0.045   0.002  -0.082   0.004
 -0.164   2.306   0.371   0.365  -0.047   0.238  -3.309  -0.445  -0.532   0.056  -0.158   0.003   0.103  -0.035  -0.003  -0.013
 -0.159   0.371   1.790   0.152  -0.014   0.280  -0.457  -2.683  -0.183  -0.090   0.014   0.012  -0.014   0.013   0.047   0.003
  0.219   0.365   0.152   1.803   0.132  -0.319  -0.523  -0.171  -2.724  -0.169  -0.172   0.013  -0.046  -0.033   0.087   0.002
  0.420  -0.047  -0.014   0.132   1.868  -0.511   0.057  -0.084  -0.162  -2.874  -0.036   0.018   0.014   0.003  -0.094   0.003
 -3.295   0.238   0.280  -0.319  -0.511   5.306  -0.129  -0.457   0.385   0.582   0.245   0.036   0.054  -0.003   0.069  -0.005
  0.234  -3.309  -0.457  -0.523   0.057  -0.129   5.214   0.596   0.555  -0.139   0.266   0.011  -0.075   0.026   0.021   0.011
  0.271  -0.445  -2.683  -0.171  -0.084  -0.457   0.596   4.408   0.144   0.311  -0.040  -0.022   0.005  -0.014  -0.052  -0.004
 -0.324  -0.532  -0.183  -2.724  -0.162   0.385   0.555   0.144   4.692   0.169   0.144  -0.036   0.042   0.039  -0.159  -0.001
 -0.505   0.056  -0.090  -0.169  -2.874   0.582  -0.139   0.311   0.169   4.793  -0.037  -0.035  -0.034  -0.048   0.125  -0.004
 -0.194  -0.158   0.014  -0.172  -0.036   0.245   0.266  -0.040   0.144  -0.037   2.060  -0.080   0.021  -0.025   0.042   0.000
 -0.012   0.003   0.012   0.013   0.018   0.036   0.011  -0.022  -0.036  -0.035  -0.080   0.006   0.000   0.004  -0.002  -0.000
 -0.045   0.103  -0.014  -0.046   0.014   0.054  -0.075   0.005   0.042  -0.034   0.021   0.000   0.307   0.011   0.036  -0.031
  0.002  -0.035   0.013  -0.033   0.003  -0.003   0.026  -0.014   0.039  -0.048  -0.025   0.004   0.011   0.314   0.012   0.001
 -0.082  -0.003   0.047   0.087  -0.094   0.069   0.021  -0.052  -0.159   0.125   0.042  -0.002   0.036   0.012   0.286  -0.003
  0.004  -0.013   0.003   0.002   0.003  -0.005   0.011  -0.004  -0.001  -0.004   0.000  -0.000  -0.031   0.001  -0.003   0.003
 -0.002   0.002   0.004  -0.002   0.003   0.004   0.001  -0.009   0.006  -0.002   0.002  -0.000   0.001  -0.034  -0.002  -0.000
  0.007  -0.000  -0.007  -0.006   0.008  -0.004   0.001   0.008   0.008  -0.008  -0.002   0.000  -0.002  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.291E+02 0.429E+02 0.510E+02   -.296E+02 -.435E+02 -.503E+02   -.947E+00 0.184E+00 0.742E+00   0.204E-03 -.379E-02 0.106E-02
   0.439E+02 -.634E+02 0.382E+02   -.447E+02 0.652E+02 -.395E+02   -.759E+00 0.107E+00 0.201E+01   0.639E-02 0.383E-02 0.119E-02
   -.558E+02 -.294E+02 -.373E+02   0.553E+02 0.300E+02 0.390E+02   0.712E+00 0.121E+01 0.426E+00   -.495E-02 -.908E-03 0.313E-02
   0.410E+02 -.767E+01 -.646E+02   -.375E+02 0.919E+01 0.639E+02   -.248E+01 -.144E+01 -.218E+00   0.586E-02 0.644E-03 0.135E-02
   0.751E+02 -.489E+02 0.113E+03   -.762E+02 0.479E+02 -.115E+03   0.342E+00 0.845E+00 0.180E+01   0.760E-02 -.117E-02 0.379E-02
   0.183E+02 0.809E+02 -.152E+03   -.181E+02 -.844E+02 0.155E+03   0.675E+00 0.309E+01 -.133E+01   0.119E-01 -.596E-02 0.157E-02
   -.794E+02 -.318E+02 -.101E+02   0.805E+02 0.316E+02 0.129E+02   -.943E+00 -.145E+01 -.107E+01   -.130E-01 0.662E-02 0.630E-02
   -.244E+02 0.611E+02 -.813E+02   0.233E+02 -.617E+02 0.809E+02   0.131E+00 -.306E+00 -.240E+00   -.655E-02 -.380E-02 0.403E-02
   -.449E+02 -.201E+02 0.363E+02   0.452E+02 0.206E+02 -.368E+02   0.157E+01 0.154E+00 -.138E+01   -.349E-02 0.130E-02 0.924E-03
   0.238E+02 0.799E+01 0.168E+02   -.237E+02 -.853E+01 -.169E+02   -.726E+00 0.928E+00 -.693E+00   0.422E-02 -.125E-02 -.324E-02
   0.783E+01 -.154E+02 0.260E+01   -.719E+01 0.157E+02 -.224E+01   -.492E-01 -.919E+00 -.369E+00   0.468E-02 0.187E-02 -.155E-02
   -.306E+02 -.180E+02 -.296E+02   0.298E+02 0.180E+02 0.306E+02   0.508E+00 0.704E+00 -.112E+01   -.356E-02 0.130E-02 -.108E-02
   0.219E+01 0.211E+02 0.141E+01   -.208E+01 -.209E+02 -.737E+00   -.854E+00 0.499E-01 -.154E+01   -.570E-02 -.365E-02 -.133E-02
   0.158E+02 -.162E+02 -.233E+01   -.181E+02 0.164E+02 0.277E+01   0.713E-01 -.147E+01 -.134E+01   -.182E-02 0.188E-02 -.345E-02
   0.697E+01 0.332E+02 0.101E+03   -.659E+01 -.327E+02 -.102E+03   0.208E+01 0.193E+00 -.208E+01   0.375E-02 0.266E-03 0.360E-03
   -.301E+02 0.197E+01 0.210E+02   0.298E+02 -.271E+01 -.219E+02   0.197E+01 -.341E+00 0.228E+01   -.518E-02 0.224E-02 -.180E-02
 -----------------------------------------------------------------------------------------------
   -.129E+01 -.155E+01 0.411E+01   0.213E-13 0.142E-13 0.121E-12   0.129E+01 0.154E+01 -.413E+01   0.377E-03 -.593E-03 0.112E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16620      2.30551      0.82043        -1.372525     -0.411297      1.430187
      1.76310      4.47627      1.56401        -1.603827      1.932421      0.755350
      5.05169      1.09435      2.05546         0.146671      1.763325      2.085542
      2.36596      0.24564      2.67577         1.032546      0.082476     -0.889250
      3.53724      0.11770      0.33921        -0.768756     -0.158648     -0.250577
      3.34773      3.03371      2.73997         0.824353     -0.418482      1.973938
      5.03974      4.78206      1.78814         0.162211     -1.576482      1.759634
      0.27353      3.22145      3.37696        -1.009492     -0.853919     -0.709715
      0.24215      0.02676      0.45404         1.794455      0.609184     -1.877438
      2.40625      1.64691      5.02943        -0.627651      0.386171     -0.762643
      2.06622      4.79744      5.00527         0.591634     -0.642631     -0.012061
      0.25099      6.43986      3.74709        -0.313183      0.711942     -0.157914
      5.61637      1.79750      5.32947        -0.745044      0.238244     -0.873843
      4.50353      5.72769      4.43584        -2.172672     -1.249910     -0.906417
      3.62608      3.33399      0.07918         2.459812      0.658302     -2.934189
      6.10100      4.27999      5.81911         1.603901     -1.077805      1.365214
 -----------------------------------------------------------------------------------
    total drift:                                0.002432     -0.007108     -0.004182


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.13213406 eV

  energy  without entropy=     -176.13663935  energy(sigma->0) =     -176.13363582
 
 d Force = 0.4749436E-02[-0.459E-02, 0.141E-01]  d Energy = 0.4773943E-02-0.245E-04
 d Force =-0.8144927E+00[-0.898E+00,-0.731E+00]  d Ewald  =-0.8145858E+00 0.930E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9986

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.132134  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.387113 eV

  maximum distance moved by ions :      0.22E-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= 1.988 BETA=-0.995
     LOOP+:  cpu time    3.39: real time    3.41


----------------------------------------- Iteration   49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: real time    1.29
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.33

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.7506333E-02  (-0.6276071E-04)
 number of electron     111.9999974 magnetization 
 augmentation part       25.2638353 magnetization 

 Broyden mixing:
  rms(total) = 0.25760E-02    rms(broyden)= 0.25724E-02
  rms(prec ) = 0.26726E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6530.26930625
  -Hartree energ DENC   =      -947.84868710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12219765
  PAW double counting   =     15441.04288987   -14588.52199949
  entropy T*S    EENTRO =         0.00452193
  eigenvalues    EBANDS =      -259.75599765
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.13964589 eV

  energy without entropy =     -176.14416782  energy(sigma->0) =     -176.14115320


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




----------------------------------------- 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    0.38: 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) :-0.4455235E-03  (-0.4721669E-03)
 number of electron     111.9999974 magnetization 
 augmentation part       25.2638152 magnetization 

 Broyden mixing:
  rms(total) = 0.18107E-02    rms(broyden)= 0.18091E-02
  rms(prec ) = 0.19171E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2687
  1.2687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6530.26930625
  -Hartree energ DENC   =      -947.85456787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12187147
  PAW double counting   =     15440.95494079   -14588.43362499
  entropy T*S    EENTRO =         0.00452197
  eigenvalues    EBANDS =      -259.75131406
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.14009142 eV

  energy without entropy =     -176.14461339  energy(sigma->0) =     -176.14159874


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




----------------------------------------- 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    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.65: real time    0.65

 eigenvalue-minimisations  :   845
 total energy-change (2. order) : 0.5189605E-05  (-0.7953528E-05)
 number of electron     111.9999974 magnetization 
 augmentation part       25.2638152 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6530.26930625
  -Hartree energ DENC   =      -947.85180480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12204706
  PAW double counting   =     15440.70788781   -14588.18653390
  entropy T*S    EENTRO =         0.00452188
  eigenvalues    EBANDS =      -259.75393436
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.14008623 eV

  energy without entropy =     -176.14460810  energy(sigma->0) =     -176.14159352


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




 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 -36.6245       2 -36.6654       3 -36.6079       4 -36.2987       5 -34.0060
       6 -33.9152       7 -33.8169       8 -33.9057       9 -34.4836      10 -35.0733
      11 -34.6881      12 -34.3589      13 -38.6220      14 -38.6455      15 -38.7022
      16 -38.3612
 
 
 
 E-fermi :   6.3583     XC(G=0): -12.6371     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7920      2.00000
      2     -24.6874      2.00000
      3     -24.4267      2.00000
      4     -24.3999      2.00000
      5     -24.3699      2.00000
      6     -24.3275      2.00000
      7     -24.2906      2.00000
      8     -24.2302      2.00000
      9     -24.1858      2.00000
     10     -24.1642      2.00000
     11     -23.8248      2.00000
     12     -23.7129      2.00000
     13      -1.4318      2.00000
     14       1.1956      2.00000
     15       1.3117      2.00000
     16       1.4835      2.00000
     17       1.7725      2.00000
     18       1.7856      2.00000
     19       2.0301      2.00000
     20       2.0577      2.00000
     21       2.1787      2.00000
     22       2.3587      2.00000
     23       2.4403      2.00000
     24       2.5820      2.00000
     25       2.6627      2.00000
     26       2.8727      2.00000
     27       2.9165      2.00000
     28       3.0877      2.00000
     29       3.2584      2.00000
     30       3.3126      2.00000
     31       3.3294      2.00000
     32       3.4377      2.00000
     33       3.5322      2.00000
     34       3.6022      2.00000
     35       3.7518      2.00000
     36       3.9974      2.00000
     37       4.0329      2.00000
     38       4.2291      2.00000
     39       4.2880      2.00000
     40       4.4288      2.00000
     41       4.4817      2.00000
     42       4.5706      2.00000
     43       4.6283      2.00000
     44       4.8023      2.00000
     45       4.8557      2.00000
     46       5.0382      2.00000
     47       5.1177      2.00000
     48       5.2856      2.00000
     49       5.3321      2.00000
     50       5.4863      2.00000
     51       5.6281      2.00000
     52       5.6512      2.00000
     53       5.7284      2.00000
     54       6.0097      2.00000
     55       6.1212      2.00014
     56       6.2930      1.99986
     57       6.8236     -0.00000
     58       7.0556     -0.00000
     59       7.1552     -0.00000
     60       7.2819     -0.00000
     61       7.2950     -0.00000
     62       7.5776     -0.00000
     63       7.6014     -0.00000
     64       7.6694     -0.00000
     65       7.9055     -0.00000
     66       7.9360     -0.00000
     67       8.1991     -0.00000
     68       8.2329     -0.00000
     69       8.3456     -0.00000
     70       8.4805      0.00000
     71       8.5944      0.00000
     72       8.6694      0.00000
     73       8.7620      0.00000
     74       9.0909      0.00000
     75       9.1719      0.00000
     76       9.2356      0.00000
     77       9.3071      0.00000
     78       9.4894      0.00000
     79       9.5394      0.00000
     80       9.6918      0.00000
     81       9.8423      0.00000
     82      10.0327      0.00000
     83      10.0491      0.00000
     84      10.1302      0.00000
     85      10.2115      0.00000
     86      10.2735      0.00000
     87      10.3166      0.00000
     88      10.5625      0.00000
     89      10.6044      0.00000
     90      10.8107      0.00000
     91      10.9423      0.00000
     92      11.0628      0.00000
     93      11.1481      0.00000
     94      11.2358      0.00000
     95      11.3222      0.00000
     96      11.4379      0.00000
     97      11.6485      0.00000
     98      11.7634      0.00000
     99      11.9525      0.00000
    100      12.0141      0.00000
    101      12.2149      0.00000
    102      12.3674      0.00000
    103      12.5165      0.00000
    104      12.7582      0.00000
    105      13.2460      0.00000
    106      14.7906      0.00000
    107      15.2913      0.00000
    108      15.5686      0.00000
    109      16.1240      0.00000
    110      16.3711      0.00000
    111      16.6502      0.00000
    112      16.9083      0.00000
    113      17.0497      0.00000
    114      17.6529      0.00000
    115      17.8469      0.00000
    116      17.8530      0.00000
    117      18.2215      0.00000
    118      18.4963      0.00000
    119      18.7622      0.00000
    120      18.9618      0.00000
    121      19.3590      0.00000
    122      19.5155      0.00000
    123      19.6119      0.00000
    124      19.9422      0.00000
    125      20.0959      0.00000
    126      20.2215      0.00000
    127      20.3145      0.00000
    128      20.5028      0.00000
    129      20.5885      0.00000
    130      20.7245      0.00000
    131      20.7716      0.00000
    132      20.9683      0.00000
    133      21.1360      0.00000
    134      21.4226      0.00000
    135      21.7953      0.00000
    136      21.9413      0.00000
    137      22.1984      0.00000
    138      22.2521      0.00000
    139      22.4935      0.00000
    140      22.6251      0.00000
    141      22.8049      0.00000
    142      22.9604      0.00000
    143      23.0713      0.00000
    144      23.2167      0.00000
    145      23.5168      0.00000
    146      23.7509      0.00000
    147      23.8407      0.00000
    148      24.3002      0.00000
    149      24.3443      0.00000
    150      24.5246      0.00000
    151      24.5666      0.00000
    152      24.8657      0.00000
    153      25.1092      0.00000
    154      25.3883      0.00000
    155      25.5478      0.00000
    156      25.5737      0.00000
    157      25.7969      0.00000
    158      25.8777      0.00000
    159      26.1547      0.00000
    160      26.1770      0.00000
    161      26.4563      0.00000
    162      26.5883      0.00000
    163      26.9069      0.00000
    164      27.0958      0.00000
    165      27.3601      0.00000
    166      27.4405      0.00000
    167      27.9364      0.00000
    168      27.9826      0.00000
    169      28.1162      0.00000
    170      28.2272      0.00000
    171      28.5719      0.00000
    172      28.7047      0.00000
    173      28.9250      0.00000
    174      29.0364      0.00000
    175      29.4183      0.00000
    176      29.4691      0.00000
    177      29.7523      0.00000
    178      29.7904      0.00000
    179      29.9887      0.00000
    180      30.1531      0.00000
    181      30.5868      0.00000
    182      30.6994      0.00000
    183      30.7661      0.00000
    184      30.9191      0.00000
    185      31.2027      0.00000
    186      31.3115      0.00000
    187      31.4004      0.00000
    188      31.7788      0.00000
    189      31.9679      0.00000
    190      32.1125      0.00000
    191      32.3300      0.00000
    192      32.6604      0.00000
    193      32.7557      0.00000
    194      32.9202      0.00000
    195      33.0282      0.00000
    196      33.2131      0.00000
    197      33.3525      0.00000
    198      33.3759      0.00000
    199      33.6435      0.00000
    200      33.6911      0.00000
    201      33.8419      0.00000
    202      33.9313      0.00000
    203      34.1511      0.00000
    204      34.2534      0.00000
    205      34.3091      0.00000
    206      34.3728      0.00000
    207      34.5030      0.00000
    208      34.5691      0.00000
    209      34.7782      0.00000
    210      34.8237      0.00000
    211      35.0965      0.00000
    212      35.1899      0.00000
    213      35.1965      0.00000
    214      35.3425      0.00000
    215      35.5379      0.00000
    216      35.8777      0.00000
    217      35.8991      0.00000
    218      36.0051      0.00000
    219      36.0861      0.00000
    220      36.3002      0.00000
    221      36.4558      0.00000
    222      36.6743      0.00000
    223      36.9499      0.00000
    224      37.2483      0.00000
    225      37.3623      0.00000
    226      37.4997      0.00000
    227      37.6466      0.00000
    228      37.6812      0.00000
    229      37.8458      0.00000
    230      37.9583      0.00000
    231      37.9946      0.00000
    232      38.3201      0.00000
    233      38.4062      0.00000
    234      38.5841      0.00000
    235      38.6534      0.00000
    236      38.7786      0.00000
    237      38.9715      0.00000
    238      39.0710      0.00000
    239      39.2293      0.00000
    240      39.2900      0.00000
    241      39.4177      0.00000
    242      39.5680      0.00000
    243      39.6795      0.00000
    244      39.8453      0.00000
    245      39.9645      0.00000
    246      40.0427      0.00000
    247      40.2944      0.00000
    248      40.3558      0.00000
    249      40.6421      0.00000
    250      40.7600      0.00000
    251      40.7713      0.00000
    252      41.0101      0.00000
    253      41.0696      0.00000
    254      41.2373      0.00000
    255      41.3341      0.00000
    256      41.3997      0.00000
    257      41.4986      0.00000
    258      41.6879      0.00000
    259      41.7016      0.00000
    260      41.7287      0.00000
    261      41.7922      0.00000
    262      41.8041      0.00000
    263      41.8284      0.00000
    264      41.8601      0.00000
    265      41.8724      0.00000
    266      41.8947      0.00000
    267      41.9302      0.00000
    268      41.9388      0.00000
    269      41.9521      0.00000
    270      41.9766      0.00000
    271      42.0108      0.00000
    272      42.0390      0.00000
    273      42.0583      0.00000
    274      42.0875      0.00000
    275      42.1025      0.00000
    276      42.1382      0.00000
    277      42.1632      0.00000
    278      42.1804      0.00000
    279      42.2249      0.00000
    280      42.2871      0.00000
    281      42.3208      0.00000
    282      42.3475      0.00000
    283      42.3906      0.00000
    284      42.4292      0.00000
    285      42.4739      0.00000
    286      42.5118      0.00000
    287      42.5227      0.00000
    288      42.6214      0.00000
    289      42.6884      0.00000
    290      42.8410      0.00000
    291      42.9028      0.00000
    292      43.0845      0.00000
    293      43.1640      0.00000
    294      43.2574      0.00000
    295      43.3553      0.00000
    296      43.6445      0.00000
    297      43.8188      0.00000
    298      43.9255      0.00000
    299      44.0704      0.00000
    300      44.2095      0.00000
    301      44.4648      0.00000
    302      44.5420      0.00000
    303      44.6038      0.00000
    304      44.8568      0.00000
    305      45.0207      0.00000
    306      45.1271      0.00000
    307      45.3550      0.00000
    308      45.4205      0.00000
    309      45.6757      0.00000
    310      45.7127      0.00000
    311      45.8612      0.00000
    312      45.9968      0.00000
    313      46.0501      0.00000
    314      46.1602      0.00000
    315      46.2522      0.00000
    316      46.5248      0.00000
    317      46.7116      0.00000
    318      46.8850      0.00000
    319      47.0942      0.00000
    320      47.1650      0.00000
    321      47.2290      0.00000
    322      47.2856      0.00000
    323      47.3341      0.00000
    324      47.4098      0.00000
    325      47.4575      0.00000
    326      47.5177      0.00000
    327      47.5778      0.00000
    328      47.6766      0.00000
    329      47.7132      0.00000
    330      47.7997      0.00000
    331      47.8348      0.00000
    332      47.9436      0.00000
    333      47.9829      0.00000
    334      47.9935      0.00000
    335      48.1891      0.00000
    336      48.2224      0.00000
    337      48.3042      0.00000
    338      48.3881      0.00000
    339      48.5461      0.00000
    340      48.8325      0.00000
    341      48.8931      0.00000
    342      49.0163      0.00000
    343      49.2321      0.00000
    344      49.3347      0.00000
    345      49.5282      0.00000
    346      49.6926      0.00000
    347      49.8959      0.00000
    348      50.0511      0.00000
    349      50.2157      0.00000
    350      50.3076      0.00000
    351      50.4406      0.00000
    352      50.7132      0.00000
    353      50.8545      0.00000
    354      51.0666      0.00000
    355      51.1314      0.00000
    356      51.2026      0.00000
    357      51.3941      0.00000
    358      51.4363      0.00000
    359      51.8346      0.00000
    360      51.8441      0.00000
    361      51.9683      0.00000
    362      52.1715      0.00000
    363      52.3921      0.00000
    364      52.4657      0.00000
    365      52.5925      0.00000
    366      52.7280      0.00000
    367      52.9987      0.00000
    368      53.0966      0.00000
    369      53.1131      0.00000
    370      53.2226      0.00000
    371      53.4490      0.00000
    372      53.6674      0.00000
    373      53.8407      0.00000
    374      53.8584      0.00000
    375      53.9921      0.00000
    376      54.1391      0.00000
    377      54.2805      0.00000
    378      54.4977      0.00000
    379      54.5800      0.00000
    380      54.6991      0.00000
    381      54.7455      0.00000
    382      54.8375      0.00000
    383      54.9757      0.00000
    384      55.1201      0.00000
    385      55.2943      0.00000
    386      55.5520      0.00000
    387      55.6177      0.00000
    388      55.8697      0.00000
    389      55.9347      0.00000
    390      56.0546      0.00000
    391      56.1665      0.00000
    392      56.2306      0.00000
    393      56.4354      0.00000
    394      56.5069      0.00000
    395      56.7011      0.00000
    396      56.9441      0.00000
    397      57.0277      0.00000
    398      57.1511      0.00000
    399      57.2209      0.00000
    400      57.2937      0.00000
    401      57.5013      0.00000
    402      57.6830      0.00000
    403      57.8095      0.00000
    404      57.9861      0.00000
    405      58.0832      0.00000
    406      58.1631      0.00000
    407      58.2196      0.00000
    408      58.4098      0.00000
    409      58.4864      0.00000
    410      58.5975      0.00000
    411      58.6938      0.00000
    412      58.8739      0.00000
    413      58.9894      0.00000
    414      59.1164      0.00000
    415      59.3167      0.00000
    416      59.6245      0.00000
    417      59.6626      0.00000
    418      59.8293      0.00000
    419      59.8780      0.00000
    420      60.1136      0.00000
    421      60.2712      0.00000
    422      60.3952      0.00000
    423      60.4230      0.00000
    424      60.5445      0.00000
    425      60.5939      0.00000
    426      60.7623      0.00000
    427      60.8688      0.00000
    428      61.0300      0.00000
    429      61.1326      0.00000
    430      61.2714      0.00000
    431      61.4469      0.00000
    432      61.6037      0.00000
    433      61.6659      0.00000
    434      61.9732      0.00000
    435      62.0586      0.00000
    436      62.1866      0.00000
    437      62.3014      0.00000
    438      62.4805      0.00000
    439      62.5795      0.00000
    440      62.6515      0.00000
    441      62.8973      0.00000
    442      62.9719      0.00000
    443      63.0716      0.00000
    444      63.2603      0.00000
    445      63.3043      0.00000
    446      63.4379      0.00000
    447      63.5886      0.00000
    448      63.7710      0.00000
    449      63.8179      0.00000
    450      64.0406      0.00000
    451      64.0773      0.00000
    452      64.1587      0.00000
    453      64.3192      0.00000
    454      64.4292      0.00000
    455      64.4642      0.00000
    456      64.6619      0.00000
    457      64.8295      0.00000
    458      64.8798      0.00000
    459      65.0765      0.00000
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    461      65.2641      0.00000
    462      65.4658      0.00000
    463      65.5594      0.00000
    464      65.7009      0.00000
    465      65.8819      0.00000
    466      66.0150      0.00000
    467      66.1615      0.00000
    468      66.3477      0.00000
    469      66.4204      0.00000
    470      66.6404      0.00000
    471      66.6598      0.00000
    472      66.9310      0.00000
    473      67.0774      0.00000
    474      67.3358      0.00000
    475      67.4169      0.00000
    476      67.7457      0.00000
    477      67.9470      0.00000
    478      68.0388      0.00000
    479      68.3505      0.00000
    480      68.4000      0.00000
    481      68.6223      0.00000
    482      68.8304      0.00000
    483      69.2462      0.00000
    484      69.2934      0.00000
    485      69.3547      0.00000
    486      69.5783      0.00000
    487      69.6103      0.00000
    488      69.8019      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
 -7.257   0.031   0.022  -0.007   0.006  -7.481   0.031   0.022
  0.031  -7.249   0.005  -0.028   0.003   0.031  -7.474   0.005
  0.022   0.005  -7.247   0.010  -0.006   0.022   0.005  -7.472
 -0.007  -0.028   0.010  -7.222   0.019  -0.007  -0.027   0.010
  0.006   0.003  -0.006   0.019  -7.261   0.006   0.003  -0.006
 -7.481   0.031   0.022  -0.007   0.006  -7.696   0.030   0.021
  0.031  -7.474   0.005  -0.027   0.003   0.030  -7.689   0.005
  0.022   0.005  -7.472   0.010  -0.006   0.021   0.005  -7.687
 -0.007  -0.027   0.010  -7.447   0.019  -0.007  -0.027   0.010
  0.006   0.003  -0.006   0.019  -7.486   0.006   0.002  -0.006
  0.022   0.003  -0.007  -0.017  -0.010   0.022   0.004  -0.007
  0.044   0.006  -0.013  -0.033  -0.019   0.045   0.007  -0.014
  0.004  -0.012   0.001   0.002  -0.002   0.004  -0.012   0.001
  0.002   0.006  -0.026   0.015  -0.004   0.002   0.006  -0.026
  0.002   0.002  -0.001  -0.021   0.013   0.003   0.002  -0.001
  0.007  -0.018   0.001   0.003  -0.003   0.007  -0.018   0.001
  0.003   0.008  -0.035   0.020  -0.005   0.003   0.008  -0.035
  0.004   0.003  -0.003  -0.028   0.018   0.004   0.003  -0.003
 total augmentation occupancy for first ion, spin component:           1
  2.186  -0.160  -0.161   0.213   0.421  -3.300   0.228   0.273  -0.315  -0.506  -0.202  -0.012  -0.049   0.003  -0.077   0.006
 -0.160   2.308   0.361   0.374  -0.046   0.231  -3.313  -0.433  -0.541   0.057  -0.159   0.003   0.104  -0.029  -0.003  -0.012
 -0.161   0.361   1.793   0.155  -0.022   0.281  -0.445  -2.690  -0.186  -0.078   0.018   0.012  -0.011   0.022   0.048   0.001
  0.213   0.374   0.155   1.811   0.126  -0.309  -0.533  -0.174  -2.736  -0.161  -0.176   0.014  -0.046  -0.028   0.092   0.003
  0.421  -0.046  -0.022   0.126   1.875  -0.511   0.058  -0.072  -0.155  -2.885  -0.041   0.018   0.017   0.004  -0.088   0.000
 -3.300   0.231   0.281  -0.309  -0.511   5.310  -0.119  -0.458   0.371   0.585   0.254   0.035   0.056  -0.003   0.061  -0.007
  0.228  -3.313  -0.445  -0.533   0.058  -0.119   5.217   0.581   0.568  -0.142   0.265   0.010  -0.075   0.018   0.022   0.009
  0.273  -0.433  -2.690  -0.174  -0.072  -0.458   0.581   4.416   0.148   0.294  -0.044  -0.022   0.003  -0.026  -0.052  -0.001
 -0.315  -0.541  -0.186  -2.736  -0.155   0.371   0.568   0.148   4.713   0.161   0.149  -0.037   0.042   0.031  -0.165  -0.001
 -0.506   0.057  -0.078  -0.161  -2.885   0.585  -0.142   0.294   0.161   4.809  -0.029  -0.035  -0.036  -0.050   0.117   0.000
 -0.202  -0.159   0.018  -0.176  -0.041   0.254   0.265  -0.044   0.149  -0.029   2.065  -0.080   0.020  -0.030   0.039  -0.001
 -0.012   0.003   0.012   0.014   0.018   0.035   0.010  -0.022  -0.037  -0.035  -0.080   0.006   0.000   0.004  -0.002  -0.000
 -0.049   0.104  -0.011  -0.046   0.017   0.056  -0.075   0.003   0.042  -0.036   0.020   0.000   0.308   0.011   0.037  -0.031
  0.003  -0.029   0.022  -0.028   0.004  -0.003   0.018  -0.026   0.031  -0.050  -0.030   0.004   0.011   0.316   0.011   0.001
 -0.077  -0.003   0.048   0.092  -0.088   0.061   0.022  -0.052  -0.165   0.117   0.039  -0.002   0.037   0.011   0.287  -0.003
  0.006  -0.012   0.001   0.003   0.000  -0.007   0.009  -0.001  -0.001   0.000  -0.001  -0.000  -0.031   0.001  -0.003   0.003
 -0.002   0.003   0.004  -0.002   0.003   0.004  -0.000  -0.009   0.007  -0.002   0.001  -0.000   0.001  -0.034  -0.002  -0.000
  0.008  -0.000  -0.007  -0.006   0.007  -0.006   0.000   0.009   0.007  -0.007  -0.002   0.000  -0.003  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.280E+02 0.414E+02 0.492E+02   -.283E+02 -.417E+02 -.483E+02   -.869E+00 0.108E+00 0.796E+00   0.367E-02 0.583E-02 -.433E-03
   0.441E+02 -.623E+02 0.378E+02   -.450E+02 0.639E+02 -.391E+02   -.692E+00 0.156E+00 0.197E+01   0.205E-02 -.169E-02 -.295E-02
   -.554E+02 -.285E+02 -.371E+02   0.549E+02 0.290E+02 0.387E+02   0.574E+00 0.117E+01 0.429E+00   -.852E-03 -.748E-03 -.169E-02
   0.412E+02 -.869E+01 -.655E+02   -.378E+02 0.102E+02 0.649E+02   -.242E+01 -.145E+01 -.224E+00   -.168E-02 -.429E-02 -.189E-02
   0.750E+02 -.512E+02 0.115E+03   -.762E+02 0.505E+02 -.117E+03   0.400E+00 0.831E+00 0.189E+01   -.741E-02 -.938E-02 0.850E-03
   0.202E+02 0.826E+02 -.153E+03   -.201E+02 -.862E+02 0.156E+03   0.684E+00 0.318E+01 -.135E+01   -.886E-02 0.129E-01 -.552E-02
   -.800E+02 -.325E+02 -.944E+01   0.812E+02 0.325E+02 0.122E+02   -.992E+00 -.148E+01 -.105E+01   -.456E-02 -.570E-02 -.413E-02
   -.263E+02 0.623E+02 -.810E+02   0.252E+02 -.629E+02 0.805E+02   0.108E+00 -.329E+00 -.192E+00   0.597E-02 0.983E-02 -.506E-02
   -.441E+02 -.192E+02 0.359E+02   0.443E+02 0.195E+02 -.363E+02   0.153E+01 0.164E+00 -.136E+01   0.293E-02 -.473E-02 -.443E-03
   0.221E+02 0.887E+01 0.167E+02   -.220E+02 -.954E+01 -.167E+02   -.682E+00 0.849E+00 -.732E+00   0.213E-05 0.216E-02 0.219E-02
   0.728E+01 -.152E+02 0.327E+01   -.664E+01 0.155E+02 -.290E+01   -.175E-01 -.972E+00 -.414E+00   0.105E-02 -.149E-02 0.267E-02
   -.306E+02 -.187E+02 -.292E+02   0.297E+02 0.187E+02 0.301E+02   0.477E+00 0.783E+00 -.111E+01   0.174E-02 -.411E-02 0.804E-03
   0.367E+01 0.209E+02 0.201E+01   -.358E+01 -.207E+02 -.137E+01   -.956E+00 0.402E-01 -.156E+01   -.396E-03 0.223E-02 0.296E-02
   0.162E+02 -.166E+02 -.238E+01   -.184E+02 0.168E+02 0.280E+01   0.963E-01 -.151E+01 -.134E+01   -.121E-02 -.552E-02 0.134E-02
   0.640E+01 0.335E+02 0.102E+03   -.590E+01 -.329E+02 -.102E+03   0.217E+01 0.184E+00 -.214E+01   -.295E-02 0.471E-02 0.166E-02
   -.291E+02 0.195E+01 0.202E+02   0.287E+02 -.267E+01 -.211E+02   0.192E+01 -.324E+00 0.233E+01   0.610E-03 0.229E-02 0.385E-02
 -----------------------------------------------------------------------------------------------
   -.131E+01 -.140E+01 0.406E+01   0.462E-13 -.142E-13 -.249E-13   0.132E+01 0.139E+01 -.405E+01   -.990E-02 0.233E-02 -.580E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16181      2.29563      0.81373        -1.246563     -0.166859      1.645691
      1.75739      4.47972      1.56794        -1.596402      1.798007      0.661439
      5.05830      1.10144      2.05327         0.050541      1.668992      2.063425
      2.37198      0.24635      2.67426         1.035268      0.051334     -0.845674
      3.54174      0.10552      0.34418        -0.810707      0.068886     -0.376823
      3.34544      3.03548      2.73150         0.773247     -0.445447      2.036072
      5.03945      4.77898      1.79171         0.201974     -1.519187      1.688406
      0.26597      3.22535      3.38026        -0.961790     -0.906113     -0.737376
      0.24786      0.02723      0.45142         1.724478      0.504603     -1.815448
      2.40098      1.65474      5.02802        -0.598824      0.184152     -0.735007
      2.06529      4.79961      5.00784         0.620197     -0.708600     -0.046890
      0.25448      6.43600      3.74912        -0.366064      0.830885     -0.187403
      5.62261      1.79372      5.33371        -0.862863      0.285491     -0.923950
      4.50181      5.73305      4.43507        -2.102194     -1.329300     -0.911931
      3.61835      3.32991      0.07743         2.662855      0.719551     -2.929373
      6.10277      4.28005      5.81853         1.477682     -1.040498      1.412546
 -----------------------------------------------------------------------------------
    total drift:                                0.000835     -0.004102     -0.002295


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.14008623 eV

  energy  without entropy=     -176.14460810  energy(sigma->0) =     -176.14159352
 
 d Force = 0.7922904E-02[-0.150E-02, 0.173E-01]  d Energy = 0.7952164E-02-0.293E-04
 d Force =-0.6483078E+00[-0.732E+00,-0.564E+00]  d Ewald  =-0.6484012E+00 0.934E-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  =      -176.140086  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.395066 eV

  maximum distance moved by ions :      0.21E-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=-0.992
     LOOP+:  cpu time    3.41: real time    3.43


----------------------------------------- Iteration   50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.30: 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    1.34: real time    1.35

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1009625E-01  (-0.3004073E-03)
 number of electron     111.9999957 magnetization 
 augmentation part       25.2627215 magnetization 

 Broyden mixing:
  rms(total) = 0.26410E-02    rms(broyden)= 0.26360E-02
  rms(prec ) = 0.27608E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6529.78458778
  -Hartree energ DENC   =      -948.36280015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12119113
  PAW double counting   =     15440.19979996   -14587.67523312
  entropy T*S    EENTRO =         0.00456996
  eigenvalues    EBANDS =      -259.74187587
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15018767 eV

  energy without entropy =     -176.15475763  energy(sigma->0) =     -176.15171099


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




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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5191099E-03  (-0.5463653E-03)
 number of electron     111.9999957 magnetization 
 augmentation part       25.2627301 magnetization 

 Broyden mixing:
  rms(total) = 0.15915E-02    rms(broyden)= 0.15884E-02
  rms(prec ) = 0.17739E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0717
  1.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6529.78458778
  -Hartree energ DENC   =      -948.36494438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12125500
  PAW double counting   =     15440.67140230   -14588.14693973
  entropy T*S    EENTRO =         0.00456992
  eigenvalues    EBANDS =      -259.74008257
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15070678 eV

  energy without entropy =     -176.15527670  energy(sigma->0) =     -176.15223008


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




----------------------------------------- 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    0.33: 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  :   836
 total energy-change (2. order) : 0.1595635E-04  (-0.1090097E-04)
 number of electron     111.9999957 magnetization 
 augmentation part       25.2627301 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6529.78458778
  -Hartree energ DENC   =      -948.36451650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12134209
  PAW double counting   =     15440.71936772   -14588.19491327
  entropy T*S    EENTRO =         0.00456994
  eigenvalues    EBANDS =      -259.74039931
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15069082 eV

  energy without entropy =     -176.15526076  energy(sigma->0) =     -176.15221413


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




 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 -36.6153       2 -36.6712       3 -36.6150       4 -36.2990       5 -34.0092
       6 -33.9160       7 -33.8240       8 -33.9011       9 -34.4739      10 -35.0711
      11 -34.6813      12 -34.3615      13 -38.6205      14 -38.6445      15 -38.7009
      16 -38.3673
 
 
 
 E-fermi :   6.3462     XC(G=0): -12.6371     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8048      2.00000
      2     -24.6992      2.00000
      3     -24.4290      2.00000
      4     -24.3980      2.00000
      5     -24.3750      2.00000
      6     -24.3302      2.00000
      7     -24.2912      2.00000
      8     -24.2299      2.00000
      9     -24.1840      2.00000
     10     -24.1639      2.00000
     11     -23.8170      2.00000
     12     -23.7069      2.00000
     13      -1.4322      2.00000
     14       1.1969      2.00000
     15       1.3111      2.00000
     16       1.4862      2.00000
     17       1.7711      2.00000
     18       1.7824      2.00000
     19       2.0311      2.00000
     20       2.0596      2.00000
     21       2.1794      2.00000
     22       2.3542      2.00000
     23       2.4425      2.00000
     24       2.5822      2.00000
     25       2.6618      2.00000
     26       2.8671      2.00000
     27       2.9111      2.00000
     28       3.0925      2.00000
     29       3.2631      2.00000
     30       3.3235      2.00000
     31       3.3363      2.00000
     32       3.4320      2.00000
     33       3.5375      2.00000
     34       3.6008      2.00000
     35       3.7552      2.00000
     36       4.0037      2.00000
     37       4.0360      2.00000
     38       4.2271      2.00000
     39       4.2932      2.00000
     40       4.4204      2.00000
     41       4.4814      2.00000
     42       4.5825      2.00000
     43       4.6230      2.00000
     44       4.7977      2.00000
     45       4.8521      2.00000
     46       5.0449      2.00000
     47       5.1200      2.00000
     48       5.2883      2.00000
     49       5.3254      2.00000
     50       5.4858      2.00000
     51       5.6368      2.00000
     52       5.6482      2.00000
     53       5.7277      2.00000
     54       6.0128      2.00000
     55       6.1255      2.00043
     56       6.2810      1.99957
     57       6.8287     -0.00000
     58       7.0684     -0.00000
     59       7.1524     -0.00000
     60       7.2755     -0.00000
     61       7.2890     -0.00000
     62       7.5844     -0.00000
     63       7.5982     -0.00000
     64       7.6673     -0.00000
     65       7.9032     -0.00000
     66       7.9299     -0.00000
     67       8.2105     -0.00000
     68       8.2264     -0.00000
     69       8.3626     -0.00000
     70       8.4768      0.00000
     71       8.5979      0.00000
     72       8.6663      0.00000
     73       8.7644      0.00000
     74       9.0782      0.00000
     75       9.1748      0.00000
     76       9.2246      0.00000
     77       9.3018      0.00000
     78       9.4903      0.00000
     79       9.5404      0.00000
     80       9.6809      0.00000
     81       9.8354      0.00000
     82      10.0233      0.00000
     83      10.0543      0.00000
     84      10.1268      0.00000
     85      10.2133      0.00000
     86      10.2735      0.00000
     87      10.3127      0.00000
     88      10.5512      0.00000
     89      10.6101      0.00000
     90      10.7996      0.00000
     91      10.9393      0.00000
     92      11.0653      0.00000
     93      11.1542      0.00000
     94      11.2407      0.00000
     95      11.3172      0.00000
     96      11.4378      0.00000
     97      11.6464      0.00000
     98      11.7661      0.00000
     99      11.9561      0.00000
    100      12.0187      0.00000
    101      12.2117      0.00000
    102      12.3791      0.00000
    103      12.5161      0.00000
    104      12.7670      0.00000
    105      13.2454      0.00000
    106      14.7758      0.00000
    107      15.2993      0.00000
    108      15.5689      0.00000
    109      16.1199      0.00000
    110      16.3838      0.00000
    111      16.6421      0.00000
    112      16.9262      0.00000
    113      17.0589      0.00000
    114      17.6409      0.00000
    115      17.8464      0.00000
    116      17.8564      0.00000
    117      18.2348      0.00000
    118      18.5022      0.00000
    119      18.7473      0.00000
    120      18.9437      0.00000
    121      19.3801      0.00000
    122      19.4922      0.00000
    123      19.5993      0.00000
    124      19.9452      0.00000
    125      20.0906      0.00000
    126      20.2006      0.00000
    127      20.3230      0.00000
    128      20.5193      0.00000
    129      20.6021      0.00000
    130      20.7163      0.00000
    131      20.7652      0.00000
    132      20.9810      0.00000
    133      21.1342      0.00000
    134      21.4224      0.00000
    135      21.7998      0.00000
    136      21.9268      0.00000
    137      22.1995      0.00000
    138      22.2474      0.00000
    139      22.4944      0.00000
    140      22.6353      0.00000
    141      22.7919      0.00000
    142      22.9669      0.00000
    143      23.0808      0.00000
    144      23.2273      0.00000
    145      23.5132      0.00000
    146      23.7739      0.00000
    147      23.8521      0.00000
    148      24.3233      0.00000
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    269      41.9502      0.00000
    270      41.9774      0.00000
    271      42.0097      0.00000
    272      42.0399      0.00000
    273      42.0594      0.00000
    274      42.0868      0.00000
    275      42.1023      0.00000
    276      42.1371      0.00000
    277      42.1612      0.00000
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    300      44.2064      0.00000
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    303      44.6040      0.00000
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    333      47.9758      0.00000
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    335      48.1999      0.00000
    336      48.2448      0.00000
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    384      55.1310      0.00000
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    390      56.0638      0.00000
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    414      59.1024      0.00000
    415      59.3120      0.00000
    416      59.6347      0.00000
    417      59.6682      0.00000
    418      59.8285      0.00000
    419      59.8809      0.00000
    420      60.1132      0.00000
    421      60.2659      0.00000
    422      60.3935      0.00000
    423      60.4317      0.00000
    424      60.5292      0.00000
    425      60.6119      0.00000
    426      60.7725      0.00000
    427      60.8645      0.00000
    428      61.0345      0.00000
    429      61.1257      0.00000
    430      61.2595      0.00000
    431      61.4509      0.00000
    432      61.6077      0.00000
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    434      61.9601      0.00000
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    440      62.6461      0.00000
    441      62.8907      0.00000
    442      62.9664      0.00000
    443      63.0756      0.00000
    444      63.2645      0.00000
    445      63.3158      0.00000
    446      63.4413      0.00000
    447      63.5950      0.00000
    448      63.7522      0.00000
    449      63.8298      0.00000
    450      64.0267      0.00000
    451      64.0858      0.00000
    452      64.1484      0.00000
    453      64.3154      0.00000
    454      64.4417      0.00000
    455      64.4692      0.00000
    456      64.6583      0.00000
    457      64.8511      0.00000
    458      64.8877      0.00000
    459      65.0722      0.00000
    460      65.1977      0.00000
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    466      66.0122      0.00000
    467      66.1437      0.00000
    468      66.3271      0.00000
    469      66.4199      0.00000
    470      66.6451      0.00000
    471      66.6634      0.00000
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    473      67.1039      0.00000
    474      67.3182      0.00000
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    476      67.7630      0.00000
    477      67.9336      0.00000
    478      68.0505      0.00000
    479      68.3489      0.00000
    480      68.3931      0.00000
    481      68.6391      0.00000
    482      68.8366      0.00000
    483      69.1087      0.00000
    484      69.2543      0.00000
    485      69.3511      0.00000
    486      69.6083      0.00000
    487      69.6227      0.00000
    488      69.7920      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
 -7.253   0.031   0.021  -0.006   0.006  -7.478   0.031   0.021
  0.031  -7.247   0.006  -0.027   0.002   0.031  -7.472   0.006
  0.021   0.006  -7.245   0.010  -0.007   0.021   0.006  -7.470
 -0.006  -0.027   0.010  -7.219   0.019  -0.006  -0.027   0.010
  0.006   0.002  -0.007   0.019  -7.258   0.006   0.002  -0.007
 -7.478   0.031   0.021  -0.006   0.006  -7.693   0.030   0.020
  0.031  -7.472   0.006  -0.027   0.002   0.030  -7.686   0.006
  0.021   0.006  -7.470   0.010  -0.007   0.020   0.006  -7.684
 -0.006  -0.027   0.010  -7.444   0.019  -0.006  -0.026   0.010
  0.006   0.002  -0.007   0.019  -7.483   0.006   0.002  -0.006
  0.021   0.003  -0.007  -0.017  -0.010   0.021   0.003  -0.007
  0.043   0.006  -0.013  -0.033  -0.020   0.044   0.006  -0.013
  0.001  -0.015   0.005   0.002   0.005   0.001  -0.016   0.005
  0.002   0.001  -0.028   0.013  -0.004   0.002   0.001  -0.029
 -0.003   0.002  -0.000  -0.024   0.013  -0.003   0.002  -0.000
  0.003  -0.022   0.006   0.002   0.006   0.003  -0.023   0.006
  0.002   0.001  -0.038   0.018  -0.005   0.002   0.001  -0.039
 -0.003   0.002  -0.001  -0.032   0.017  -0.003   0.002  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.191  -0.156  -0.163   0.207   0.422  -3.304   0.222   0.273  -0.304  -0.508  -0.209  -0.011  -0.052   0.004  -0.072   0.007
 -0.156   2.312   0.351   0.382  -0.046   0.225  -3.318  -0.421  -0.548   0.058  -0.160   0.003   0.104  -0.022  -0.004  -0.011
 -0.163   0.351   1.796   0.158  -0.030   0.281  -0.434  -2.696  -0.190  -0.066   0.022   0.012  -0.008   0.031   0.048  -0.000
  0.207   0.382   0.158   1.818   0.119  -0.298  -0.541  -0.177  -2.748  -0.154  -0.180   0.014  -0.045  -0.023   0.096   0.003
  0.422  -0.046  -0.030   0.119   1.882  -0.513   0.058  -0.061  -0.148  -2.895  -0.046   0.018   0.019   0.005  -0.081  -0.002
 -3.304   0.225   0.281  -0.298  -0.513   5.314  -0.111  -0.458   0.357   0.589   0.262   0.033   0.058  -0.002   0.053  -0.010
  0.222  -3.318  -0.434  -0.541   0.058  -0.111   5.222   0.568   0.578  -0.143   0.263   0.009  -0.076   0.010   0.022   0.007
  0.273  -0.421  -2.696  -0.177  -0.061  -0.458   0.568   4.423   0.152   0.278  -0.046  -0.021   0.001  -0.038  -0.052   0.002
 -0.304  -0.548  -0.190  -2.748  -0.148   0.357   0.578   0.152   4.732   0.153   0.154  -0.038   0.043   0.023  -0.170  -0.002
 -0.508   0.058  -0.066  -0.154  -2.895   0.589  -0.143   0.278   0.153   4.823  -0.021  -0.035  -0.038  -0.051   0.108   0.005
 -0.209  -0.160   0.022  -0.180  -0.046   0.262   0.263  -0.046   0.154  -0.021   2.070  -0.081   0.019  -0.035   0.035  -0.002
 -0.011   0.003   0.012   0.014   0.018   0.033   0.009  -0.021  -0.038  -0.035  -0.081   0.006   0.000   0.005  -0.002  -0.000
 -0.052   0.104  -0.008  -0.045   0.019   0.058  -0.076   0.001   0.043  -0.038   0.019   0.000   0.308   0.012   0.037  -0.031
  0.004  -0.022   0.031  -0.023   0.005  -0.002   0.010  -0.038   0.023  -0.051  -0.035   0.005   0.012   0.317   0.010   0.001
 -0.072  -0.004   0.048   0.096  -0.081   0.053   0.022  -0.052  -0.170   0.108   0.035  -0.002   0.037   0.010   0.289  -0.003
  0.007  -0.011  -0.000   0.003  -0.002  -0.010   0.007   0.002  -0.002   0.005  -0.002  -0.000  -0.031   0.001  -0.003   0.003
 -0.002   0.003   0.003  -0.002   0.003   0.003  -0.002  -0.009   0.007  -0.001   0.001  -0.000   0.000  -0.034  -0.002  -0.000
  0.009   0.000  -0.008  -0.005   0.006  -0.008  -0.000   0.010   0.006  -0.006  -0.002   0.000  -0.003  -0.002  -0.032   0.000


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


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

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.266E+02 0.399E+02 0.474E+02   -.269E+02 -.399E+02 -.464E+02   -.786E+00 0.364E-01 0.849E+00   0.575E-02 -.374E-02 0.205E-02
   0.441E+02 -.611E+02 0.374E+02   -.450E+02 0.625E+02 -.388E+02   -.619E+00 0.196E+00 0.193E+01   0.405E-02 0.133E-02 0.290E-02
   -.548E+02 -.273E+02 -.366E+02   0.543E+02 0.277E+02 0.382E+02   0.431E+00 0.113E+01 0.425E+00   -.399E-02 -.402E-03 0.709E-03
   0.415E+02 -.971E+01 -.664E+02   -.381E+02 0.112E+02 0.659E+02   -.237E+01 -.146E+01 -.234E+00   -.188E-02 0.305E-02 0.575E-03
   0.747E+02 -.535E+02 0.116E+03   -.760E+02 0.530E+02 -.119E+03   0.444E+00 0.823E+00 0.197E+01   -.154E-01 0.910E-03 0.592E-02
   0.224E+02 0.841E+02 -.153E+03   -.224E+02 -.878E+02 0.157E+03   0.703E+00 0.325E+01 -.137E+01   -.801E-02 -.412E-02 0.183E-02
   -.804E+02 -.337E+02 -.854E+01   0.817E+02 0.337E+02 0.112E+02   -.105E+01 -.151E+01 -.103E+01   -.517E-02 -.155E-02 0.233E-02
   -.284E+02 0.635E+02 -.808E+02   0.274E+02 -.641E+02 0.802E+02   0.852E-01 -.346E+00 -.148E+00   0.103E-01 -.263E-02 -.280E-02
   -.431E+02 -.182E+02 0.354E+02   0.433E+02 0.185E+02 -.359E+02   0.148E+01 0.177E+00 -.133E+01   0.528E-02 0.166E-02 0.108E-02
   0.204E+02 0.976E+01 0.166E+02   -.204E+02 -.105E+02 -.165E+02   -.634E+00 0.766E+00 -.770E+00   -.925E-03 -.117E-02 -.216E-02
   0.681E+01 -.150E+02 0.392E+01   -.617E+01 0.153E+02 -.354E+01   0.123E-01 -.103E+01 -.460E+00   0.144E-02 0.107E-02 -.216E-02
   -.306E+02 -.193E+02 -.287E+02   0.297E+02 0.194E+02 0.296E+02   0.445E+00 0.856E+00 -.110E+01   0.762E-02 0.847E-03 -.173E-02
   0.512E+01 0.208E+02 0.249E+01   -.505E+01 -.205E+02 -.190E+01   -.105E+01 0.205E-01 -.157E+01   0.993E-03 0.268E-03 0.490E-04
   0.165E+02 -.171E+02 -.256E+01   -.186E+02 0.173E+02 0.297E+01   0.122E+00 -.156E+01 -.132E+01   -.531E-02 -.775E-03 -.212E-02
   0.594E+01 0.337E+02 0.102E+03   -.535E+01 -.331E+02 -.103E+03   0.226E+01 0.177E+00 -.218E+01   -.399E-02 -.165E-02 0.717E-03
   -.281E+02 0.185E+01 0.195E+02   0.276E+02 -.254E+01 -.204E+02   0.187E+01 -.306E+00 0.237E+01   0.172E-02 0.309E-03 0.359E-03
 -----------------------------------------------------------------------------------------------
   -.133E+01 -.121E+01 0.397E+01   0.355E-14 -.249E-13 -.355E-13   0.133E+01 0.122E+01 -.398E+01   -.755E-02 -.658E-02 0.756E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.15692      2.28571      0.80771        -1.102916      0.088069      1.855174
      1.75105      4.48388      1.57213        -1.562896      1.643140      0.567442
      5.06492      1.10918      2.05191        -0.048531      1.561909      2.022761
      2.37841      0.24708      2.67241         1.028406      0.023444     -0.798236
      3.54589      0.09339      0.34897        -0.833589      0.292302     -0.487174
      3.34349      3.03705      2.72390         0.702353     -0.468035      2.079937
      5.03924      4.77528      1.79598         0.240128     -1.448931      1.596115
      0.25802      3.22886      3.38325        -0.906199     -0.949617     -0.753197
      0.25392      0.02781      0.44842         1.638512      0.395863     -1.746077
      2.39559      1.66259      5.02646        -0.571950     -0.015496     -0.712452
      2.06450      4.80163      5.01039         0.646042     -0.775133     -0.082381
      0.25787      6.43232      3.75109        -0.420068      0.941109     -0.214816
      5.62866      1.79000      5.33775        -0.980177      0.324910     -0.973742
      4.49964      5.73813      4.43410        -2.020026     -1.403100     -0.908592
      3.61119      3.32599      0.07507         2.841960      0.785371     -2.900292
      6.10484      4.27990      5.81824         1.348453     -0.997494      1.452940
 -----------------------------------------------------------------------------------
    total drift:                               -0.000496     -0.001691     -0.002589


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -176.15069082 eV

  energy  without entropy=     -176.15526076  energy(sigma->0) =     -176.15221413
 
 d Force = 0.1056596E-01[ 0.100E-02, 0.201E-01]  d Energy = 0.1060459E-01-0.386E-04
 d Force =-0.4846300E+00[-0.571E+00,-0.399E+00]  d Ewald  =-0.4847185E+00 0.885E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9970

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -176.150691  see above
  kinetic energy EKIN   =         1.745021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -174.405670 eV

  maximum distance moved by ions :      0.21E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   900.000
 mean temperature <T/S>/<1/S>  :   900.000

    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= 1.983 BETA=-0.990
    POTLOK:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    0.24: real time    0.24
 writing wavefunctions
     LOOP+:  cpu time    3.70: real time    3.75
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    46190. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5422. 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):      172.470
                            User time (sec):      171.473
                          System time (sec):        0.997
                         Elapsed time (sec):      173.508
  
                   Maximum memory used (kb):       62196.
                   Average memory used (kb):           0.
  
                          Minor page faults:        93773
                          Major page faults:            5
                 Voluntary context switches:         3896
