 vasp.5.3.5 31Mar14 (build Jul 17 2014 13:01:49) gamma-only                     
  
 executed on             LinuxIFC date 2016.05.15  18:48:28
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    4 groups


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


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

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

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

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

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

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

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

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

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

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

 


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


 ion  position               nearest neighbor table
   1  0.183  0.361  0.176-  14 2.38   3 2.41  15 2.66   9 2.67  11 2.79  13 2.90  12 2.94  16 3.13
                             8 3.18   4 3.21   7 3.30
   2  0.795  0.748  0.282-  16 2.45  12 2.51  10 2.56   5 2.74  13 2.77   9 2.84  14 3.02   6 3.02
                             3 3.07  11 3.24  11 3.28  15 3.33   3 3.42
   3  0.826  0.276  0.247-   1 2.41  15 2.49  13 2.53  14 2.64  12 2.75   9 2.81   7 2.81  16 2.98
                             6 2.98   2 3.07   5 3.22   2 3.42
   4  0.267  0.687  0.810-  12 2.69  14 2.69   9 2.73   5 2.74   6 2.85  16 2.86  11 3.03  10 3.10
                             1 3.21   8 3.25   8 3.30  11 3.48
   5  0.532  0.947  0.015-  15 2.62  10 2.64   2 2.74   4 2.74   8 2.85  11 2.93   9 2.97  16 3.02
                             7 3.03  14 3.20   3 3.22  14 3.28   9 3.52
   6  0.570  0.466  0.580-  15 2.55   8 2.68  12 2.72  10 2.73   7 2.80   4 2.85  11 2.92   3 2.98
                             2 3.02  16 3.05  14 3.06  14 3.45
   7  0.847  0.231  0.814-  16 2.58   9 2.60  12 2.77   6 2.80  10 2.81   3 2.81  13 2.91   8 2.99
                            14 2.99   5 3.03   1 3.30   8 3.59
   8  0.300  0.191  0.730-  13 2.55  15 2.67   6 2.68   9 2.81   5 2.85   7 2.99  14 3.01   1 3.18
                            10 3.24  12 3.25   4 3.25   4 3.30   7 3.59
   9  0.074  0.986  0.039-   7 2.60   1 2.67   4 2.73  13 2.76   8 2.81   3 2.81   2 2.84  16 2.91
                            11 2.92   5 2.97   5 3.52  15 3.52
  10  0.676  0.871  0.640-   2 2.56   5 2.64   6 2.73  16 2.76   7 2.81  15 2.83  13 2.90  12 3.01
                             4 3.10  11 3.20   8 3.24
  11  0.299  0.741  0.345-  13 2.62  12 2.75   1 2.79  15 2.89   9 2.92   6 2.92   5 2.93  14 3.02
                             4 3.03  10 3.20   2 3.24   2 3.28   4 3.48
  12  0.985  0.535  0.546-   2 2.51   4 2.69  16 2.69   6 2.72  11 2.75   3 2.75   7 2.77   1 2.94
                            10 3.01   8 3.25  13 3.27  13 3.34
  13  0.052  0.040  0.462-   3 2.53   8 2.55  11 2.62   9 2.76   2 2.77  10 2.90   1 2.90   7 2.91
                            15 2.94  12 3.27  12 3.34
  14  0.516  0.453  0.049-   1 2.38  16 2.50   3 2.64   4 2.69  15 2.83   7 2.99   8 3.01  11 3.02
                             2 3.02   6 3.06   5 3.20   5 3.28   6 3.45
  15  0.482  0.149  0.363-   3 2.49   6 2.55   5 2.62   1 2.66   8 2.67  10 2.83  14 2.83  11 2.89
                            13 2.94   2 3.33   9 3.52
  16  0.849  0.612  0.932-   2 2.45  14 2.50   7 2.58  12 2.69  10 2.76   4 2.86   9 2.91   3 2.98
                             5 3.02   6 3.05   1 3.13
 
  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   = 1001.0    initial temperature
   TEBEG  = 1000.0;   TEEND  =1000.0 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  =   0.09  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  =   0.09


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


  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) 
   0.18320152  0.36061419  0.17616482
   0.79526789  0.74848689  0.28196597
   0.82645293  0.27623970  0.24672298
   0.26702575  0.68695130  0.81032788
   0.53230420  0.94682065  0.01533002
   0.57035107  0.46596577  0.57962713
   0.84730492  0.23087790  0.81442985
   0.29998975  0.19086116  0.73011666
   0.07435978  0.98602465  0.03935258
   0.67560575  0.87117061  0.63986597
   0.29877966  0.74115389  0.34541199
   0.98462132  0.53532510  0.54569559
   0.05162137  0.04028216  0.46220052
   0.51645489  0.45344389  0.04921196
   0.48230915  0.14901922  0.36252493
   0.84872024  0.61222559  0.93209859
 
 position of ions in cartesian coordinates  (Angst):
   1.18396842  2.33052549  1.13849265
   5.13954288  4.83721337  1.82224910
   5.34108107  1.78524218  1.59448577
   1.72569559  4.43953001  5.23687042
   3.44009899  6.11897625  0.09907266
   3.68598282  3.01137653  3.74593081
   5.47584031  1.49208447  5.26338004
   1.93873059  1.23347004  4.71849289
   0.48056171  6.37233822  0.25432220
   4.36620762  5.63007606  4.13523371
   1.93091019  4.78982271  2.23227890
   6.36326898  3.45962202  3.52664293
   0.33361114  0.26032971  2.98704301
   3.33767035  2.93045192  0.31803999
   3.11699817  0.96305997  2.34287395
   5.48498704  3.95660344  6.02383264
 


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


 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    41514. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5414. 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         2426
 Maximum index for augmentation-charges          861 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.10: real time    1.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.1750747E+03  (-0.8404917E-03)
 number of electron     111.9999965 magnetization 
 augmentation part       25.2086695 magnetization 

 Broyden mixing:
  rms(total) = 0.27128E-01    rms(broyden)= 0.27097E-01
  rms(prec ) = 0.67353E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6537.53155890
  -Hartree energ DENC   =      -944.37148079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10029030
  PAW double counting   =     15237.80355035   -14385.30668848
  entropy T*S    EENTRO =         0.01969487
  eigenvalues    EBANDS =      -254.91906109
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.07470388 eV

  energy without entropy =     -175.09439874  energy(sigma->0) =     -175.08126883


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




----------------------------------------- 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    0.38: 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    0.71: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1121547E-02  (-0.2444275E-04)
 number of electron     111.9999965 magnetization 
 augmentation part       25.2125393 magnetization 

 Broyden mixing:
  rms(total) = 0.31690E-01    rms(broyden)= 0.31639E-01
  rms(prec ) = 0.87424E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4653
  0.4653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6537.53155890
  -Hartree energ DENC   =      -943.44506369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.13759032
  PAW double counting   =     15239.48308947   -14387.02678374
  entropy T*S    EENTRO =         0.01433206
  eigenvalues    EBANDS =      -255.76338076
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.07582543 eV

  energy without entropy =     -175.09015748  energy(sigma->0) =     -175.08060278


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




----------------------------------------- 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    0.35: real time    0.35
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.66

 eigenvalue-minimisations  :   898
 total energy-change (2. order) : 0.3063576E-02  (-0.3446768E-05)
 number of electron     111.9999965 magnetization 
 augmentation part       25.2111831 magnetization 

 Broyden mixing:
  rms(total) = 0.56866E-02    rms(broyden)= 0.56226E-02
  rms(prec ) = 0.11130E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5704
  0.7423  0.3986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6537.53155890
  -Hartree energ DENC   =      -943.98559421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11469040
  PAW double counting   =     15241.66313964   -14389.18127056
  entropy T*S    EENTRO =         0.01599438
  eigenvalues    EBANDS =      -255.26991226
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.07276185 eV

  energy without entropy =     -175.08875623  energy(sigma->0) =     -175.07809331


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




----------------------------------------- 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    0.28: 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    0.59: real time    0.59

 eigenvalue-minimisations  :   664
 total energy-change (2. order) : 0.4283252E-04  (-0.3134223E-06)
 number of electron     111.9999965 magnetization 
 augmentation part       25.2111831 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6537.53155890
  -Hartree energ DENC   =      -943.99706935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.11386243
  PAW double counting   =     15242.30451602   -14389.82153819
  entropy T*S    EENTRO =         0.01620328
  eigenvalues    EBANDS =      -255.26053991
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.07271902 eV

  energy without entropy =     -175.08892229  energy(sigma->0) =     -175.07812011


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




 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 -36.6328       2 -36.5783       3 -36.6096       4 -36.4686       5 -33.9325
       6 -34.0942       7 -33.7863       8 -33.6830       9 -34.9760      10 -34.3092
      11 -35.0420      12 -34.5074      13 -38.6143      14 -38.9353      15 -38.4877
      16 -38.4185
 
 
 
 E-fermi :   6.6193     XC(G=0): -12.6532     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7729      2.00000
      2     -24.6468      2.00000
      3     -24.5116      2.00000
      4     -24.4199      2.00000
      5     -24.3491      2.00000
      6     -24.3077      2.00000
      7     -24.1719      2.00000
      8     -24.1022      2.00000
      9     -24.0683      2.00000
     10     -23.9893      2.00000
     11     -23.8653      2.00000
     12     -23.7593      2.00000
     13      -1.3675      2.00000
     14       1.2740      2.00000
     15       1.3110      2.00000
     16       1.4270      2.00000
     17       1.7233      2.00000
     18       1.8085      2.00000
     19       1.9455      2.00000
     20       2.1000      2.00000
     21       2.1439      2.00000
     22       2.2976      2.00000
     23       2.3053      2.00000
     24       2.6063      2.00000
     25       2.6535      2.00000
     26       2.8210      2.00000
     27       2.9383      2.00000
     28       3.0831      2.00000
     29       3.2115      2.00000
     30       3.3438      2.00000
     31       3.4525      2.00000
     32       3.6022      2.00000
     33       3.6557      2.00000
     34       3.7179      2.00000
     35       3.8049      2.00000
     36       3.9094      2.00000
     37       3.9927      2.00000
     38       4.1812      2.00000
     39       4.2423      2.00000
     40       4.3871      2.00000
     41       4.5001      2.00000
     42       4.6018      2.00000
     43       4.7036      2.00000
     44       4.8781      2.00000
     45       5.0210      2.00000
     46       5.1645      2.00000
     47       5.2322      2.00000
     48       5.2605      2.00000
     49       5.3802      2.00000
     50       5.6165      2.00000
     51       5.7464      2.00000
     52       5.8589      2.00000
     53       5.9357      2.00000
     54       6.1318      2.00000
     55       6.2596      2.00000
     56       6.4761      2.04055
     57       6.6992     -0.03168
     58       6.8063     -0.00887
     59       6.9796     -0.00000
     60       7.2396     -0.00000
     61       7.3835     -0.00000
     62       7.4241     -0.00000
     63       7.5438     -0.00000
     64       7.6174     -0.00000
     65       7.7547     -0.00000
     66       7.8796     -0.00000
     67       8.0663     -0.00000
     68       8.1466     -0.00000
     69       8.2833     -0.00000
     70       8.4518     -0.00000
     71       8.5921     -0.00000
     72       8.6715     -0.00000
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    488      70.2325      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
 -7.258   0.013   0.005  -0.027  -0.007  -7.482   0.013   0.004
  0.013  -7.221  -0.009  -0.009   0.017   0.013  -7.446  -0.009
  0.005  -0.009  -7.248  -0.003   0.016   0.004  -0.009  -7.472
 -0.027  -0.009  -0.003  -7.255   0.006  -0.027  -0.009  -0.003
 -0.007   0.017   0.016   0.006  -7.267  -0.007   0.016   0.016
 -7.482   0.013   0.004  -0.027  -0.007  -7.697   0.013   0.004
  0.013  -7.446  -0.009  -0.009   0.016   0.013  -7.661  -0.008
  0.004  -0.009  -7.472  -0.003   0.016   0.004  -0.008  -7.687
 -0.027  -0.009  -0.003  -7.480   0.006  -0.026  -0.009  -0.003
 -0.007   0.016   0.016   0.006  -7.492  -0.007   0.016   0.015
  0.006   0.015  -0.011  -0.007   0.014   0.006   0.014  -0.011
  0.011   0.029  -0.021  -0.013   0.028   0.012   0.029  -0.022
  0.009  -0.000   0.009  -0.006   0.016   0.009   0.000   0.009
 -0.006  -0.014   0.005   0.014  -0.001  -0.006  -0.015   0.005
 -0.014  -0.006  -0.004  -0.003   0.012  -0.014  -0.006  -0.004
  0.013   0.001   0.013  -0.007   0.023   0.013   0.001   0.013
 -0.007  -0.020   0.008   0.020  -0.002  -0.007  -0.021   0.008
 -0.020  -0.007  -0.006  -0.002   0.018  -0.020  -0.007  -0.006
 total augmentation occupancy for first ion, spin component:           1
  2.596  -0.394  -0.251   0.157  -0.350  -3.715   0.487   0.297  -0.225   0.383  -0.204  -0.000   0.014  -0.017   0.098  -0.002
 -0.394   1.560  -0.019   0.319   0.172   0.461  -2.470   0.021  -0.410  -0.177   0.128  -0.012  -0.087   0.054   0.000   0.011
 -0.251  -0.019   1.682  -0.322  -0.155   0.302   0.017  -2.510   0.392   0.294   0.219   0.003  -0.065  -0.005   0.030   0.005
  0.157   0.319  -0.322   2.202   0.181  -0.216  -0.422   0.370  -3.295  -0.165   0.083   0.006  -0.003   0.053  -0.027   0.004
 -0.350   0.172  -0.155   0.181   2.127   0.396  -0.190   0.295  -0.173  -3.290  -0.036  -0.022  -0.067  -0.004  -0.088   0.003
 -3.715   0.461   0.302  -0.216   0.396   5.743  -0.446  -0.426   0.090  -0.458   0.309   0.011   0.032  -0.009  -0.113  -0.001
  0.487  -2.470   0.017  -0.422  -0.190  -0.446   4.401  -0.008   0.473   0.134  -0.077   0.029   0.133  -0.085  -0.026  -0.017
  0.297   0.021  -2.510   0.370   0.295  -0.426  -0.008   4.149  -0.486  -0.481  -0.333  -0.013   0.037  -0.014  -0.075  -0.001
 -0.225  -0.410   0.392  -3.295  -0.173   0.090   0.473  -0.486   5.312   0.053  -0.145  -0.018  -0.019  -0.038   0.041  -0.005
  0.383  -0.177   0.294  -0.165  -3.290  -0.458   0.134  -0.481   0.053   5.392   0.117   0.039   0.082  -0.024   0.083  -0.001
 -0.204   0.128   0.219   0.083  -0.036   0.309  -0.077  -0.333  -0.145   0.117   2.037  -0.077  -0.068   0.056   0.037   0.005
 -0.000  -0.012   0.003   0.006  -0.022   0.011   0.029  -0.013  -0.018   0.039  -0.077   0.005   0.006  -0.003   0.001  -0.000
  0.014  -0.087  -0.065  -0.003  -0.067   0.032   0.133   0.037  -0.019   0.082  -0.068   0.006   0.303   0.010   0.008  -0.033
 -0.017   0.054  -0.005   0.053  -0.004  -0.009  -0.085  -0.014  -0.038  -0.024   0.056  -0.003   0.010   0.274  -0.007  -0.001
  0.098   0.000   0.030  -0.027  -0.088  -0.113  -0.026  -0.075   0.041   0.083   0.037   0.001   0.008  -0.007   0.339   0.000
 -0.002   0.011   0.005   0.004   0.003  -0.001  -0.017  -0.001  -0.005  -0.001   0.005  -0.000  -0.033  -0.001   0.000   0.004
  0.005  -0.004   0.000  -0.010   0.002  -0.006   0.004   0.003   0.013   0.000  -0.007   0.000  -0.001  -0.031  -0.000   0.000
 -0.007   0.003  -0.003   0.006   0.007   0.006  -0.004   0.007  -0.010  -0.004  -0.001  -0.000   0.000  -0.000  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.139E+02 -.505E+02 -.228E+02   -.141E+02 0.512E+02 0.229E+02   -.485E+00 0.121E+01 -.141E+01   0.141E-01 -.505E-02 -.195E-02
   -.415E+02 -.775E+01 -.182E+02   0.409E+02 0.892E+01 0.180E+02   -.703E+00 -.824E-01 0.332E+00   -.172E-01 -.482E-02 0.162E-02
   -.285E+02 -.125E+01 -.240E+02   0.280E+02 0.243E+01 0.237E+02   0.628E+00 -.104E+01 0.175E+01   -.311E-01 0.480E-02 0.698E-02
   0.637E+02 -.147E+02 0.933E+01   -.634E+02 0.138E+02 -.897E+01   -.119E+01 -.341E+00 0.167E+01   0.195E-01 -.142E-01 0.634E-03
   0.142E+02 0.786E+02 -.633E+02   -.144E+02 -.781E+02 0.618E+02   0.675E-01 0.367E+00 0.492E+00   0.285E-01 0.371E-01 0.234E-02
   0.245E+02 -.128E+03 0.868E+02   -.246E+02 0.132E+03 -.864E+02   -.141E+01 -.167E+01 -.877E+00   0.234E-01 -.441E-01 -.576E-02
   -.670E+02 0.526E+02 0.492E+01   0.661E+02 -.541E+02 -.624E+01   -.336E+00 -.533E+00 -.629E+00   -.445E-01 0.416E-03 -.245E-01
   0.784E+02 0.322E+02 0.116E+02   -.778E+02 -.333E+02 -.736E+01   0.113E+01 0.104E+01 -.834E+00   0.344E-01 0.100E-01 0.112E-02
   0.478E+00 0.651E+02 -.318E+02   0.387E+00 -.657E+02 0.326E+02   -.332E+00 -.146E+01 -.160E+01   -.179E-02 0.114E-01 0.113E-02
   -.205E+02 0.105E+02 0.402E+02   0.204E+02 -.103E+02 -.402E+02   -.536E+00 0.573E-01 0.299E+00   0.101E-02 0.118E-01 0.586E-03
   0.309E+02 0.518E+01 0.467E-01   -.301E+02 -.521E+01 0.542E+00   0.601E+00 -.768E+00 -.668E+00   0.112E-01 -.315E-03 -.355E-02
   -.570E+02 -.486E+02 0.286E+02   0.570E+02 0.486E+02 -.286E+02   0.214E+01 -.953E+00 -.238E-01   -.148E-01 -.110E-01 -.421E-02
   0.106E+02 0.673E+02 0.271E+02   -.102E+02 -.674E+02 -.278E+02   -.818E-01 0.503E+00 -.877E-03   -.109E-01 0.146E-01 0.140E-01
   0.299E+02 -.452E+02 -.455E+02   -.306E+02 0.459E+02 0.446E+02   -.982E-01 0.111E+01 -.351E+00   0.118E-01 -.163E-01 0.254E-02
   0.177E+02 0.539E+02 0.155E+02   -.190E+02 -.558E+02 -.152E+02   0.601E+00 -.760E+00 -.173E+01   0.206E-01 0.125E-01 -.362E-02
   -.708E+02 -.658E+02 -.178E+02   0.714E+02 0.672E+02 0.166E+02   0.989E+00 -.268E-01 0.275E+01   -.247E-01 -.884E-02 0.473E-02
 -----------------------------------------------------------------------------------------------
   -.101E+01 0.334E+01 0.855E+00   0.568E-13 0.000E+00 0.000E+00   0.983E+00 -.334E+01 -.838E+00   0.195E-01 -.196E-02 -.785E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.18397      2.33053      1.13849        -0.653182      1.922936     -1.279904
      5.13954      4.83721      1.82225        -1.248615      1.085050      0.201745
      5.34108      1.78524      1.59449         0.080896      0.151552      1.471658
      1.72570      4.43953      5.23687        -0.860045     -1.294497      2.034158
      3.44010      6.11898      0.09907        -0.056078      0.891655     -0.935562
      3.68598      3.01138      3.74593        -1.494131      1.594362     -0.538562
      5.47584      1.49208      5.26338        -1.277444     -1.993171     -1.971199
      1.93873      1.23347      4.71849         1.703747     -0.008718      3.447286
      0.48056      6.37234      0.25432         0.530805     -1.972706     -0.809020
      4.36621      5.63008      4.13523        -0.677754      0.292559      0.285725
      1.93091      4.78982      2.23228         1.393579     -0.796504     -0.082156
      6.36327      3.45962      3.52664         2.132513     -0.875832     -0.073971
      0.33361      0.26033      2.98704         0.298802      0.460254     -0.656637
      3.33767      2.93045      0.31804        -0.816171      1.853571     -1.293083
      3.11700      0.96306      2.34287        -0.671757     -2.621199     -1.348723
      5.48499      3.95660      6.02383         1.609812      1.309104      1.557866
 -----------------------------------------------------------------------------------
    total drift:                               -0.005021     -0.001583      0.009622


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.07271902 eV

  energy  without entropy=     -175.08892229  energy(sigma->0) =     -175.07812011
 


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


    POTLOK:  cpu time    0.04: real time    0.04


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


scaling velocities: factor=    0.9997

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.072719  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.133807 eV

  maximum distance moved by ions :      0.20E-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    3.58: real time    3.60


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.20: real time    1.21
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.25

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.7614508E-02  (-0.4614085E-01)
 number of electron     111.9999965 magnetization 
 augmentation part       25.2110719 magnetization 

 Broyden mixing:
  rms(total) = 0.40242E-01    rms(broyden)= 0.39587E-01
  rms(prec ) = 0.65401E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.94077519
  -Hartree energ DENC   =      -945.56237226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10444594
  PAW double counting   =     15243.17522238   -14390.69175231
  entropy T*S    EENTRO =         0.02112443
  eigenvalues    EBANDS =      -255.30850793
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.08037636 eV

  energy without entropy =     -175.10150079  energy(sigma->0) =     -175.08741783


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




----------------------------------------- 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    0.40: 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) :-0.4213596E-02  (-0.5904110E-02)
 number of electron     111.9999966 magnetization 
 augmentation part       25.2092999 magnetization 

 Broyden mixing:
  rms(total) = 0.29597E-01    rms(broyden)= 0.29539E-01
  rms(prec ) = 0.53573E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8502
  0.8502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.94077519
  -Hartree energ DENC   =      -945.86334347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09777885
  PAW double counting   =     15244.34047718   -14391.86073506
  entropy T*S    EENTRO =         0.02187939
  eigenvalues    EBANDS =      -255.01544441
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.08458995 eV

  energy without entropy =     -175.10646934  energy(sigma->0) =     -175.09188308


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




----------------------------------------- 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    0.40: 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) : 0.1765032E-02  (-0.1529106E-03)
 number of electron     111.9999966 magnetization 
 augmentation part       25.2103088 magnetization 

 Broyden mixing:
  rms(total) = 0.18663E-01    rms(broyden)= 0.18647E-01
  rms(prec ) = 0.29303E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0663
  1.7095  0.4231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.94077519
  -Hartree energ DENC   =      -945.60318623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10762590
  PAW double counting   =     15243.27804354   -14390.80788413
  entropy T*S    EENTRO =         0.02167477
  eigenvalues    EBANDS =      -255.25420225
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.08282492 eV

  energy without entropy =     -175.10449969  energy(sigma->0) =     -175.09004985


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.38
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    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  :   953
 total energy-change (2. order) : 0.1991155E-03  (-0.8895955E-05)
 number of electron     111.9999966 magnetization 
 augmentation part       25.2110332 magnetization 

 Broyden mixing:
  rms(total) = 0.10945E-01    rms(broyden)= 0.10938E-01
  rms(prec ) = 0.20545E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0233
  1.9304  0.7334  0.4061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.94077519
  -Hartree energ DENC   =      -945.62269950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10892591
  PAW double counting   =     15245.30492368   -14392.84128634
  entropy T*S    EENTRO =         0.02184405
  eigenvalues    EBANDS =      -255.22683706
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.08262581 eV

  energy without entropy =     -175.10446986  energy(sigma->0) =     -175.08990716


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.31: 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    0.63: real time    0.63

 eigenvalue-minimisations  :   731
 total energy-change (2. order) : 0.1344596E-03  (-0.1590857E-05)
 number of electron     111.9999966 magnetization 
 augmentation part       25.2098756 magnetization 

 Broyden mixing:
  rms(total) = 0.58414E-02    rms(broyden)= 0.58375E-02
  rms(prec ) = 0.80053E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1559
  2.4666  1.2968  0.5015  0.3585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.94077519
  -Hartree energ DENC   =      -945.66400998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10749171
  PAW double counting   =     15246.82376832   -14394.36083899
  entropy T*S    EENTRO =         0.02189327
  eigenvalues    EBANDS =      -255.18616752
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.08249135 eV

  energy without entropy =     -175.10438461  energy(sigma->0) =     -175.08978910


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.29: 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    0.60

 eigenvalue-minimisations  :   681
 total energy-change (2. order) :-0.2319130E-06  (-0.5919983E-06)
 number of electron     111.9999966 magnetization 
 augmentation part       25.2098756 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.94077519
  -Hartree energ DENC   =      -945.62601546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10903232
  PAW double counting   =     15248.17142340   -14395.71190520
  entropy T*S    EENTRO =         0.02189429
  eigenvalues    EBANDS =      -255.21921156
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.08249158 eV

  energy without entropy =     -175.10438587  energy(sigma->0) =     -175.08978968


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




 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 -36.6325       2 -36.5768       3 -36.6080       4 -36.4726       5 -33.9237
       6 -34.0970       7 -33.7885       8 -33.6785       9 -34.9850      10 -34.2969
      11 -35.0537      12 -34.4996      13 -38.6207      14 -38.9402      15 -38.4869
      16 -38.4145
 
 
 
 E-fermi :   6.5925     XC(G=0): -12.6531     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7709      2.00000
      2     -24.6528      2.00000
      3     -24.5132      2.00000
      4     -24.4155      2.00000
      5     -24.3459      2.00000
      6     -24.3040      2.00000
      7     -24.1747      2.00000
      8     -24.0975      2.00000
      9     -24.0663      2.00000
     10     -23.9869      2.00000
     11     -23.8642      2.00000
     12     -23.7559      2.00000
     13      -1.3679      2.00000
     14       1.2768      2.00000
     15       1.3090      2.00000
     16       1.4232      2.00000
     17       1.7218      2.00000
     18       1.7998      2.00000
     19       1.9420      2.00000
     20       2.1023      2.00000
     21       2.1513      2.00000
     22       2.2920      2.00000
     23       2.2972      2.00000
     24       2.6068      2.00000
     25       2.6612      2.00000
     26       2.8325      2.00000
     27       2.9391      2.00000
     28       3.0938      2.00000
     29       3.2114      2.00000
     30       3.3429      2.00000
     31       3.4520      2.00000
     32       3.6012      2.00000
     33       3.6502      2.00000
     34       3.7191      2.00000
     35       3.8087      2.00000
     36       3.9092      2.00000
     37       3.9983      2.00000
     38       4.1802      2.00000
     39       4.2498      2.00000
     40       4.3784      2.00000
     41       4.5052      2.00000
     42       4.5966      2.00000
     43       4.6956      2.00000
     44       4.8727      2.00000
     45       5.0123      2.00000
     46       5.1622      2.00000
     47       5.2310      2.00000
     48       5.2549      2.00000
     49       5.3931      2.00000
     50       5.6187      2.00000
     51       5.7498      2.00000
     52       5.8629      2.00000
     53       5.9222      2.00000
     54       6.1348      2.00000
     55       6.2662      2.00000
     56       6.4850      2.07076
     57       6.6917     -0.06910
     58       6.8142     -0.00166
     59       6.9771     -0.00000
     60       7.2385     -0.00000
     61       7.3807     -0.00000
     62       7.4233     -0.00000
     63       7.5444     -0.00000
     64       7.6177     -0.00000
     65       7.7556     -0.00000
     66       7.8901     -0.00000
     67       8.0745     -0.00000
     68       8.1524     -0.00000
     69       8.2737     -0.00000
     70       8.4537     -0.00000
     71       8.5891     -0.00000
     72       8.6733     -0.00000
     73       8.7550     -0.00000
     74       8.8227     -0.00000
     75       9.0467      0.00000
     76       9.1213      0.00000
     77       9.2901      0.00000
     78       9.3450      0.00000
     79       9.5751      0.00000
     80       9.6575      0.00000
     81       9.7028      0.00000
     82       9.8226      0.00000
     83       9.9791      0.00000
     84      10.0052      0.00000
     85      10.2510      0.00000
     86      10.3627      0.00000
     87      10.4163      0.00000
     88      10.4490      0.00000
     89      10.5839      0.00000
     90      10.7556      0.00000
     91      10.9335      0.00000
     92      10.9677      0.00000
     93      11.0759      0.00000
     94      11.1709      0.00000
     95      11.3739      0.00000
     96      11.4299      0.00000
     97      11.5425      0.00000
     98      11.6722      0.00000
     99      11.8819      0.00000
    100      11.9625      0.00000
    101      12.1420      0.00000
    102      12.4312      0.00000
    103      12.7830      0.00000
    104      13.0340      0.00000
    105      13.8004      0.00000
    106      14.9163      0.00000
    107      14.9557      0.00000
    108      16.0015      0.00000
    109      16.2273      0.00000
    110      16.4786      0.00000
    111      16.6364      0.00000
    112      16.7139      0.00000
    113      17.0523      0.00000
    114      17.3501      0.00000
    115      17.5763      0.00000
    116      17.8595      0.00000
    117      18.0912      0.00000
    118      18.5525      0.00000
    119      18.6790      0.00000
    120      18.8027      0.00000
    121      19.0770      0.00000
    122      19.4924      0.00000
    123      19.9551      0.00000
    124      19.9660      0.00000
    125      20.0118      0.00000
    126      20.1626      0.00000
    127      20.4971      0.00000
    128      20.5426      0.00000
    129      20.7272      0.00000
    130      20.7368      0.00000
    131      20.9288      0.00000
    132      21.3684      0.00000
    133      21.5338      0.00000
    134      21.5912      0.00000
    135      21.8841      0.00000
    136      22.0219      0.00000
    137      22.1516      0.00000
    138      22.3334      0.00000
    139      22.5740      0.00000
    140      22.7158      0.00000
    141      22.7973      0.00000
    142      23.0843      0.00000
    143      23.2228      0.00000
    144      23.3607      0.00000
    145      23.5324      0.00000
    146      23.7025      0.00000
    147      23.9862      0.00000
    148      24.1716      0.00000
    149      24.2940      0.00000
    150      24.4349      0.00000
    151      24.7179      0.00000
    152      24.7556      0.00000
    153      24.8443      0.00000
    154      25.0626      0.00000
    155      25.1657      0.00000
    156      25.5208      0.00000
    157      25.6444      0.00000
    158      25.7094      0.00000
    159      25.9140      0.00000
    160      26.0930      0.00000
    161      26.2709      0.00000
    162      26.3810      0.00000
    163      26.6008      0.00000
    164      26.9032      0.00000
    165      27.2596      0.00000
    166      27.4047      0.00000
    167      27.6689      0.00000
    168      27.7745      0.00000
    169      27.9166      0.00000
    170      27.9408      0.00000
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    242      39.5392      0.00000
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    244      39.9637      0.00000
    245      40.0275      0.00000
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    250      40.6813      0.00000
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    269      41.9491      0.00000
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    271      42.0067      0.00000
    272      42.0223      0.00000
    273      42.0333      0.00000
    274      42.0501      0.00000
    275      42.0944      0.00000
    276      42.1092      0.00000
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    284      42.3787      0.00000
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    286      42.4902      0.00000
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    300      44.1999      0.00000
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    331      47.7730      0.00000
    332      47.8498      0.00000
    333      47.9191      0.00000
    334      48.0263      0.00000
    335      48.1355      0.00000
    336      48.3385      0.00000
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    338      48.4750      0.00000
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    340      48.8529      0.00000
    341      48.9796      0.00000
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    343      49.1812      0.00000
    344      49.3340      0.00000
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    417      59.5386      0.00000
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    423      60.4672      0.00000
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    426      60.8823      0.00000
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    428      61.1908      0.00000
    429      61.2816      0.00000
    430      61.3885      0.00000
    431      61.6475      0.00000
    432      61.7382      0.00000
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    436      62.1856      0.00000
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    440      62.7394      0.00000
    441      62.8085      0.00000
    442      62.8548      0.00000
    443      63.0584      0.00000
    444      63.1353      0.00000
    445      63.2590      0.00000
    446      63.5025      0.00000
    447      63.6119      0.00000
    448      63.6965      0.00000
    449      63.8535      0.00000
    450      63.8608      0.00000
    451      64.0383      0.00000
    452      64.0987      0.00000
    453      64.2657      0.00000
    454      64.3945      0.00000
    455      64.4960      0.00000
    456      64.5848      0.00000
    457      64.8176      0.00000
    458      64.8461      0.00000
    459      64.8566      0.00000
    460      65.0746      0.00000
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    467      66.0547      0.00000
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    469      66.3482      0.00000
    470      66.4706      0.00000
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    472      66.6683      0.00000
    473      67.0620      0.00000
    474      67.0916      0.00000
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    476      67.5486      0.00000
    477      67.7842      0.00000
    478      68.1933      0.00000
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    480      68.6589      0.00000
    481      68.8240      0.00000
    482      68.9681      0.00000
    483      68.9882      0.00000
    484      69.1987      0.00000
    485      69.4947      0.00000
    486      69.6825      0.00000
    487      69.9925      0.00000
    488      70.0075      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
 -7.258   0.013   0.005  -0.027  -0.007  -7.483   0.013   0.005
  0.013  -7.221  -0.008  -0.010   0.017   0.013  -7.446  -0.008
  0.005  -0.008  -7.248  -0.003   0.016   0.005  -0.008  -7.473
 -0.027  -0.010  -0.003  -7.255   0.006  -0.027  -0.009  -0.003
 -0.007   0.017   0.016   0.006  -7.267  -0.007   0.016   0.016
 -7.483   0.013   0.005  -0.027  -0.007  -7.697   0.013   0.005
  0.013  -7.446  -0.008  -0.009   0.016   0.013  -7.661  -0.008
  0.005  -0.008  -7.473  -0.003   0.016   0.005  -0.008  -7.687
 -0.027  -0.009  -0.003  -7.480   0.006  -0.026  -0.009  -0.003
 -0.007   0.016   0.016   0.006  -7.492  -0.007   0.016   0.016
  0.006   0.015  -0.011  -0.007   0.014   0.007   0.014  -0.011
  0.012   0.029  -0.021  -0.013   0.028   0.013   0.029  -0.022
  0.004   0.002   0.010  -0.006   0.018   0.004   0.002   0.010
 -0.006  -0.016   0.007   0.009  -0.001  -0.006  -0.016   0.007
 -0.016  -0.006  -0.000   0.001   0.005  -0.016  -0.006  -0.000
  0.007   0.003   0.015  -0.006   0.025   0.007   0.003   0.015
 -0.006  -0.023   0.010   0.013  -0.000  -0.007  -0.023   0.011
 -0.023  -0.006  -0.001   0.002   0.009  -0.023  -0.007  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.587  -0.395  -0.252   0.155  -0.344  -3.700   0.490   0.298  -0.223   0.378  -0.208  -0.001   0.021  -0.015   0.093  -0.001
 -0.395   1.547  -0.018   0.317   0.170   0.465  -2.452   0.024  -0.408  -0.172   0.128  -0.012  -0.089   0.056   0.002   0.011
 -0.252  -0.018   1.672  -0.321  -0.149   0.303   0.019  -2.494   0.389   0.288   0.218   0.003  -0.067  -0.011   0.032   0.005
  0.155   0.317  -0.321   2.193   0.172  -0.214  -0.420   0.367  -3.285  -0.156   0.090   0.005  -0.002   0.062  -0.020   0.004
 -0.344   0.170  -0.149   0.172   2.113   0.389  -0.186   0.289  -0.163  -3.271  -0.034  -0.022  -0.073  -0.003  -0.086   0.004
 -3.700   0.465   0.303  -0.214   0.389   5.722  -0.451  -0.423   0.089  -0.452   0.309   0.011   0.022  -0.012  -0.111  -0.003
  0.490  -2.452   0.019  -0.420  -0.186  -0.451   4.379  -0.008   0.470   0.128  -0.077   0.029   0.135  -0.088  -0.028  -0.016
  0.298   0.024  -2.494   0.367   0.289  -0.423  -0.008   4.126  -0.482  -0.473  -0.331  -0.013   0.037  -0.009  -0.075  -0.000
 -0.223  -0.408   0.389  -3.285  -0.163   0.089   0.470  -0.482   5.301   0.044  -0.149  -0.018  -0.022  -0.049   0.036  -0.005
  0.378  -0.172   0.288  -0.156  -3.271  -0.452   0.128  -0.473   0.044   5.367   0.118   0.039   0.089  -0.027   0.082  -0.002
 -0.208   0.128   0.218   0.090  -0.034   0.309  -0.077  -0.331  -0.149   0.118   2.034  -0.077  -0.069   0.055   0.034   0.005
 -0.001  -0.012   0.003   0.005  -0.022   0.011   0.029  -0.013  -0.018   0.039  -0.077   0.005   0.006  -0.003   0.001  -0.000
  0.021  -0.089  -0.067  -0.002  -0.073   0.022   0.135   0.037  -0.022   0.089  -0.069   0.006   0.303   0.010   0.007  -0.033
 -0.015   0.056  -0.011   0.062  -0.003  -0.012  -0.088  -0.009  -0.049  -0.027   0.055  -0.003   0.010   0.272  -0.008  -0.001
  0.093   0.002   0.032  -0.020  -0.086  -0.111  -0.028  -0.075   0.036   0.082   0.034   0.001   0.007  -0.008   0.338   0.000
 -0.001   0.011   0.005   0.004   0.004  -0.003  -0.016  -0.000  -0.005  -0.002   0.005  -0.000  -0.033  -0.001   0.000   0.004
  0.004  -0.004   0.001  -0.009   0.001  -0.005   0.003   0.003   0.011   0.002  -0.006   0.000  -0.001  -0.031  -0.000   0.000
 -0.005   0.003  -0.005   0.004   0.009   0.004  -0.003   0.010  -0.006  -0.009  -0.002  -0.000   0.000  -0.000  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.118E+02 -.512E+02 -.224E+02   -.116E+02 0.520E+02 0.224E+02   -.526E+00 0.124E+01 -.138E+01   -.150E-01 0.201E-01 0.734E-02
   -.410E+02 -.857E+01 -.155E+02   0.404E+02 0.975E+01 0.151E+02   -.661E+00 -.480E-01 0.340E+00   0.950E-02 -.108E-01 0.101E-01
   -.272E+02 -.824E+00 -.227E+02   0.264E+02 0.193E+01 0.225E+02   0.741E+00 -.113E+01 0.169E+01   0.376E-01 0.226E-01 -.414E-02
   0.650E+02 -.142E+02 0.952E+01   -.647E+02 0.132E+02 -.915E+01   -.117E+01 -.389E+00 0.168E+01   -.130E-01 -.532E-02 0.501E-02
   0.124E+02 0.799E+02 -.653E+02   -.125E+02 -.794E+02 0.639E+02   0.927E-01 0.324E+00 0.480E+00   0.514E-01 -.337E-01 0.766E-02
   0.272E+02 -.127E+03 0.883E+02   -.275E+02 0.131E+03 -.880E+02   -.133E+01 -.156E+01 -.857E+00   0.501E-01 0.645E-01 -.208E-01
   -.693E+02 0.535E+02 0.328E+01   0.684E+02 -.551E+02 -.457E+01   -.381E+00 -.567E+00 -.672E+00   0.576E-02 -.113E-02 -.434E-02
   0.799E+02 0.306E+02 0.128E+02   -.793E+02 -.316E+02 -.856E+01   0.105E+01 0.102E+01 -.834E+00   -.113E-01 0.311E-02 0.272E-01
   0.171E+01 0.653E+02 -.317E+02   -.813E+00 -.657E+02 0.324E+02   -.409E+00 -.136E+01 -.157E+01   -.134E-01 -.203E-02 0.169E-01
   -.209E+02 0.106E+02 0.398E+02   0.207E+02 -.103E+02 -.398E+02   -.523E+00 0.397E-02 0.268E+00   0.191E-01 -.142E-01 -.895E-02
   0.313E+02 0.633E+01 -.928E-01   -.304E+02 -.631E+01 0.686E+00   0.511E+00 -.863E+00 -.605E+00   -.874E-02 -.153E-01 -.970E-02
   -.590E+02 -.491E+02 0.280E+02   0.590E+02 0.491E+02 -.280E+02   0.217E+01 -.847E+00 -.793E-02   -.129E-01 0.143E-01 -.213E-01
   0.993E+01 0.679E+02 0.271E+02   -.942E+01 -.679E+02 -.277E+02   -.747E-01 0.474E+00 0.948E-02   -.175E-01 -.165E-01 -.177E-01
   0.313E+02 -.452E+02 -.477E+02   -.322E+02 0.458E+02 0.468E+02   -.673E-01 0.112E+01 -.240E+00   -.319E-02 0.134E-01 0.171E-01
   0.174E+02 0.527E+02 0.160E+02   -.186E+02 -.544E+02 -.156E+02   0.585E+00 -.610E+00 -.178E+01   -.831E-02 -.121E-01 -.107E-01
   -.715E+02 -.671E+02 -.187E+02   0.721E+02 0.684E+02 0.176E+02   0.930E+00 0.119E-01 0.280E+01   0.107E-02 0.107E-01 0.124E-01
 -----------------------------------------------------------------------------------------------
   -.102E+01 0.312E+01 0.682E+00   -.284E-13 -.284E-13 0.639E-13   0.935E+00 -.317E+01 -.680E+00   0.712E-01 0.377E-01 0.620E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.18087      2.32263      1.13885        -0.354975      2.052123     -1.373396
      5.13581      4.83911      1.83452        -1.244246      1.123919     -0.042344
      5.34894      1.79309      1.60144        -0.041704      0.005306      1.391168
      1.73410      4.43538      5.23695        -0.892789     -1.350183      2.052918
      3.43298      6.12643      0.09615         0.050915      0.814919     -0.911545
      3.69266      3.01309      3.74670        -1.599474      1.517205     -0.602359
      5.47236      1.49709      5.26852        -1.276453     -2.141241     -1.965156
      1.93919      1.22933      4.71476         1.686754     -0.003508      3.481325
      0.48243      6.36799      0.25276         0.474041     -1.811626     -0.817159
      4.36265      5.63210      4.13844        -0.681229      0.314149      0.259024
      1.93176      4.79193      2.22822         1.317234     -0.853785     -0.021537
      6.36021      3.45582      3.52222         2.195166     -0.795718      0.007209
      0.32413      0.26022      2.99087         0.413072      0.373065     -0.662006
      3.34570      2.93264      0.30958        -0.999876      1.790167     -1.099246
      3.11607      0.95702      2.34461        -0.628103     -2.385646     -1.399507
      5.48801      3.96070      6.02358         1.571282      1.344585      1.711567
 -----------------------------------------------------------------------------------
    total drift:                               -0.010386     -0.006269      0.008954


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.08249158 eV

  energy  without entropy=     -175.10438587  energy(sigma->0) =     -175.08978968
 
 d Force = 0.9685994E-02[ 0.283E-03, 0.191E-01]  d Energy = 0.9772562E-02-0.866E-04
 d Force =-0.1590764E+01[-0.169E+01,-0.149E+01]  d Ewald  =-0.1590784E+01 0.197E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9975

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.082492  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.143580 eV

  maximum distance moved by ions :      0.21E-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= 0.992 BETA= 0.000
     LOOP+:  cpu time    5.38: real time    5.41


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.47: real time    1.47
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1872428E-01  (-0.7940669E-04)
 number of electron     111.9999975 magnetization 
 augmentation part       25.2106708 magnetization 

 Broyden mixing:
  rms(total) = 0.81235E-02    rms(broyden)= 0.80349E-02
  rms(prec ) = 0.13757E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6534.33285109
  -Hartree energ DENC   =      -947.30712128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10223231
  PAW double counting   =     15254.21032047   -14401.77331438
  entropy T*S    EENTRO =         0.02106023
  eigenvalues    EBANDS =      -255.14820773
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.10121562 eV

  energy without entropy =     -175.12227586  energy(sigma->0) =     -175.10823570


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




----------------------------------------- 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    0.39: 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) :-0.5409670E-03  (-0.6291419E-03)
 number of electron     111.9999975 magnetization 
 augmentation part       25.2097918 magnetization 

 Broyden mixing:
  rms(total) = 0.71264E-02    rms(broyden)= 0.71140E-02
  rms(prec ) = 0.14320E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5957
  0.5957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6534.33285109
  -Hartree energ DENC   =      -947.23422693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10668776
  PAW double counting   =     15254.11408401   -14401.67836089
  entropy T*S    EENTRO =         0.02140685
  eigenvalues    EBANDS =      -255.21625125
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.10175659 eV

  energy without entropy =     -175.12316344  energy(sigma->0) =     -175.10889221


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




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

 eigenvalue-minimisations  :   942
 total energy-change (2. order) : 0.8407217E-04  (-0.1499340E-04)
 number of electron     111.9999975 magnetization 
 augmentation part       25.2097918 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6534.33285109
  -Hartree energ DENC   =      -947.29532034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10440765
  PAW double counting   =     15254.76544764   -14402.32691156
  entropy T*S    EENTRO =         0.02128189
  eigenvalues    EBANDS =      -255.16004187
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.10167252 eV

  energy without entropy =     -175.12295441  energy(sigma->0) =     -175.10876648


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




 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 -36.6383       2 -36.5788       3 -36.6022       4 -36.4752       5 -33.9172
       6 -34.0946       7 -33.7910       8 -33.6731       9 -34.9895      10 -34.2899
      11 -35.0659      12 -34.4969      13 -38.6272      14 -38.9447      15 -38.4805
      16 -38.4107
 
 
 
 E-fermi :   6.5905     XC(G=0): -12.6530     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7651      2.00000
      2     -24.6544      2.00000
      3     -24.5105      2.00000
      4     -24.4142      2.00000
      5     -24.3441      2.00000
      6     -24.3028      2.00000
      7     -24.1770      2.00000
      8     -24.0920      2.00000
      9     -24.0634      2.00000
     10     -23.9837      2.00000
     11     -23.8629      2.00000
     12     -23.7502      2.00000
     13      -1.3679      2.00000
     14       1.2801      2.00000
     15       1.3075      2.00000
     16       1.4198      2.00000
     17       1.7212      2.00000
     18       1.7916      2.00000
     19       1.9391      2.00000
     20       2.1032      2.00000
     21       2.1601      2.00000
     22       2.2873      2.00000
     23       2.2883      2.00000
     24       2.6076      2.00000
     25       2.6691      2.00000
     26       2.8432      2.00000
     27       2.9398      2.00000
     28       3.1041      2.00000
     29       3.2119      2.00000
     30       3.3431      2.00000
     31       3.4524      2.00000
     32       3.5996      2.00000
     33       3.6453      2.00000
     34       3.7208      2.00000
     35       3.8124      2.00000
     36       3.9076      2.00000
     37       4.0044      2.00000
     38       4.1768      2.00000
     39       4.2603      2.00000
     40       4.3701      2.00000
     41       4.5097      2.00000
     42       4.5911      2.00000
     43       4.6874      2.00000
     44       4.8666      2.00000
     45       5.0036      2.00000
     46       5.1571      2.00000
     47       5.2162      2.00000
     48       5.2646      2.00000
     49       5.4069      2.00000
     50       5.6188      2.00000
     51       5.7529      2.00000
     52       5.8631      2.00000
     53       5.9102      2.00000
     54       6.1352      2.00000
     55       6.2727      2.00000
     56       6.4926      2.06816
     57       6.6873     -0.06726
     58       6.8232     -0.00090
     59       6.9765     -0.00000
     60       7.2380     -0.00000
     61       7.3777     -0.00000
     62       7.4222     -0.00000
     63       7.5442     -0.00000
     64       7.6213     -0.00000
     65       7.7576     -0.00000
     66       7.9003     -0.00000
     67       8.0840     -0.00000
     68       8.1565     -0.00000
     69       8.2646     -0.00000
     70       8.4559     -0.00000
     71       8.5853     -0.00000
     72       8.6744     -0.00000
     73       8.7645     -0.00000
     74       8.8152     -0.00000
     75       9.0473      0.00000
     76       9.1249      0.00000
     77       9.3000      0.00000
     78       9.3415      0.00000
     79       9.5755      0.00000
     80       9.6539      0.00000
     81       9.6902      0.00000
     82       9.8224      0.00000
     83       9.9906      0.00000
     84      10.0092      0.00000
     85      10.2526      0.00000
     86      10.3625      0.00000
     87      10.4155      0.00000
     88      10.4543      0.00000
     89      10.5889      0.00000
     90      10.7559      0.00000
     91      10.9364      0.00000
     92      10.9598      0.00000
     93      11.0712      0.00000
     94      11.1665      0.00000
     95      11.3681      0.00000
     96      11.4330      0.00000
     97      11.5470      0.00000
     98      11.6576      0.00000
     99      11.8790      0.00000
    100      11.9636      0.00000
    101      12.1346      0.00000
    102      12.4208      0.00000
    103      12.7763      0.00000
    104      13.0336      0.00000
    105      13.8052      0.00000
    106      14.8977      0.00000
    107      14.9497      0.00000
    108      15.9897      0.00000
    109      16.2217      0.00000
    110      16.4911      0.00000
    111      16.6327      0.00000
    112      16.7153      0.00000
    113      17.0447      0.00000
    114      17.3520      0.00000
    115      17.5770      0.00000
    116      17.8510      0.00000
    117      18.0818      0.00000
    118      18.5638      0.00000
    119      18.7175      0.00000
    120      18.8012      0.00000
    121      19.0822      0.00000
    122      19.4960      0.00000
    123      19.9476      0.00000
    124      19.9610      0.00000
    125      20.0085      0.00000
    126      20.1652      0.00000
    127      20.4888      0.00000
    128      20.5489      0.00000
    129      20.7344      0.00000
    130      20.7393      0.00000
    131      20.9400      0.00000
    132      21.3903      0.00000
    133      21.5413      0.00000
    134      21.5870      0.00000
    135      21.8655      0.00000
    136      22.0113      0.00000
    137      22.1406      0.00000
    138      22.3232      0.00000
    139      22.5650      0.00000
    140      22.7226      0.00000
    141      22.8069      0.00000
    142      23.0909      0.00000
    143      23.2181      0.00000
    144      23.3600      0.00000
    145      23.5547      0.00000
    146      23.6897      0.00000
    147      23.9912      0.00000
    148      24.1745      0.00000
    149      24.2960      0.00000
    150      24.4124      0.00000
    151      24.7202      0.00000
    152      24.7336      0.00000
    153      24.8494      0.00000
    154      25.0670      0.00000
    155      25.1530      0.00000
    156      25.5257      0.00000
    157      25.6441      0.00000
    158      25.7246      0.00000
    159      25.9142      0.00000
    160      26.0766      0.00000
    161      26.2921      0.00000
    162      26.3850      0.00000
    163      26.6243      0.00000
    164      26.9059      0.00000
    165      27.2764      0.00000
    166      27.4046      0.00000
    167      27.6746      0.00000
    168      27.7808      0.00000
    169      27.9179      0.00000
    170      27.9405      0.00000
    171      28.3712      0.00000
    172      28.6375      0.00000
    173      28.7123      0.00000
    174      29.0149      0.00000
    175      29.1325      0.00000
    176      29.3671      0.00000
    177      29.4648      0.00000
    178      29.7766      0.00000
    179      29.8180      0.00000
    180      30.0745      0.00000
    181      30.2996      0.00000
    182      30.4052      0.00000
    183      30.5351      0.00000
    184      30.7952      0.00000
    185      31.0039      0.00000
    186      31.3724      0.00000
    187      31.4998      0.00000
    188      31.8656      0.00000
    189      32.1439      0.00000
    190      32.2064      0.00000
    191      32.4248      0.00000
    192      32.5051      0.00000
    193      32.6794      0.00000
    194      32.7860      0.00000
    195      32.9841      0.00000
    196      33.0893      0.00000
    197      33.5024      0.00000
    198      33.5383      0.00000
    199      33.7084      0.00000
    200      33.7544      0.00000
    201      33.9602      0.00000
    202      34.0601      0.00000
    203      34.0898      0.00000
    204      34.1543      0.00000
    205      34.2430      0.00000
    206      34.3708      0.00000
    207      34.4564      0.00000
    208      34.5387      0.00000
    209      34.6744      0.00000
    210      34.8315      0.00000
    211      34.9743      0.00000
    212      35.1492      0.00000
    213      35.2167      0.00000
    214      35.3781      0.00000
    215      35.5744      0.00000
    216      35.7704      0.00000
    217      35.9860      0.00000
    218      36.2027      0.00000
    219      36.4577      0.00000
    220      36.5140      0.00000
    221      36.6110      0.00000
    222      36.6998      0.00000
    223      36.7570      0.00000
    224      36.9810      0.00000
    225      37.1801      0.00000
    226      37.4861      0.00000
    227      37.5688      0.00000
    228      37.7783      0.00000
    229      37.9852      0.00000
    230      38.0063      0.00000
    231      38.3819      0.00000
    232      38.4839      0.00000
    233      38.5548      0.00000
    234      38.6645      0.00000
    235      38.7434      0.00000
    236      38.9107      0.00000
    237      38.9523      0.00000
    238      39.0581      0.00000
    239      39.1018      0.00000
    240      39.3863      0.00000
    241      39.4828      0.00000
    242      39.5406      0.00000
    243      39.7647      0.00000
    244      39.9676      0.00000
    245      40.0247      0.00000
    246      40.1936      0.00000
    247      40.3917      0.00000
    248      40.4847      0.00000
    249      40.6178      0.00000
    250      40.6900      0.00000
    251      40.8071      0.00000
    252      40.9796      0.00000
    253      41.0947      0.00000
    254      41.2716      0.00000
    255      41.3461      0.00000
    256      41.4586      0.00000
    257      41.5441      0.00000
    258      41.5718      0.00000
    259      41.6382      0.00000
    260      41.6628      0.00000
    261      41.7020      0.00000
    262      41.7107      0.00000
    263      41.7895      0.00000
    264      41.8303      0.00000
    265      41.8574      0.00000
    266      41.8634      0.00000
    267      41.9101      0.00000
    268      41.9167      0.00000
    269      41.9459      0.00000
    270      41.9882      0.00000
    271      42.0024      0.00000
    272      42.0208      0.00000
    273      42.0319      0.00000
    274      42.0564      0.00000
    275      42.0921      0.00000
    276      42.1085      0.00000
    277      42.1189      0.00000
    278      42.1342      0.00000
    279      42.1529      0.00000
    280      42.2105      0.00000
    281      42.2571      0.00000
    282      42.2704      0.00000
    283      42.3415      0.00000
    284      42.3799      0.00000
    285      42.4534      0.00000
    286      42.4901      0.00000
    287      42.5289      0.00000
    288      42.6110      0.00000
    289      42.6620      0.00000
    290      42.7004      0.00000
    291      42.8577      0.00000
    292      43.0060      0.00000
    293      43.1573      0.00000
    294      43.1940      0.00000
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    300      44.1984      0.00000
    301      44.4010      0.00000
    302      44.6040      0.00000
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    304      44.8838      0.00000
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    306      45.0568      0.00000
    307      45.1496      0.00000
    308      45.3272      0.00000
    309      45.5493      0.00000
    310      45.7678      0.00000
    311      45.9642      0.00000
    312      45.9853      0.00000
    313      46.1450      0.00000
    314      46.3155      0.00000
    315      46.5107      0.00000
    316      46.6439      0.00000
    317      46.7350      0.00000
    318      46.8906      0.00000
    319      46.9932      0.00000
    320      47.0602      0.00000
    321      47.1362      0.00000
    322      47.2086      0.00000
    323      47.2961      0.00000
    324      47.3884      0.00000
    325      47.4676      0.00000
    326      47.4889      0.00000
    327      47.5703      0.00000
    328      47.6069      0.00000
    329      47.6956      0.00000
    330      47.7034      0.00000
    331      47.7784      0.00000
    332      47.8489      0.00000
    333      47.9251      0.00000
    334      48.0278      0.00000
    335      48.1326      0.00000
    336      48.3531      0.00000
    337      48.3623      0.00000
    338      48.4618      0.00000
    339      48.7482      0.00000
    340      48.8595      0.00000
    341      48.9592      0.00000
    342      49.0268      0.00000
    343      49.1785      0.00000
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    345      49.5997      0.00000
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    347      49.8083      0.00000
    348      50.0347      0.00000
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    350      50.4236      0.00000
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    398      57.0537      0.00000
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    412      59.0365      0.00000
    413      59.0644      0.00000
    414      59.1512      0.00000
    415      59.2217      0.00000
    416      59.2690      0.00000
    417      59.5246      0.00000
    418      59.5811      0.00000
    419      59.7616      0.00000
    420      59.7908      0.00000
    421      60.0118      0.00000
    422      60.3965      0.00000
    423      60.4693      0.00000
    424      60.7028      0.00000
    425      60.8087      0.00000
    426      60.8889      0.00000
    427      60.9855      0.00000
    428      61.1985      0.00000
    429      61.2963      0.00000
    430      61.3787      0.00000
    431      61.6383      0.00000
    432      61.7292      0.00000
    433      61.7717      0.00000
    434      61.8374      0.00000
    435      61.9775      0.00000
    436      62.1787      0.00000
    437      62.2201      0.00000
    438      62.4245      0.00000
    439      62.5552      0.00000
    440      62.7353      0.00000
    441      62.8040      0.00000
    442      62.8515      0.00000
    443      63.0499      0.00000
    444      63.1391      0.00000
    445      63.2406      0.00000
    446      63.4888      0.00000
    447      63.6277      0.00000
    448      63.7135      0.00000
    449      63.8585      0.00000
    450      63.8659      0.00000
    451      64.0202      0.00000
    452      64.0793      0.00000
    453      64.2577      0.00000
    454      64.3935      0.00000
    455      64.4901      0.00000
    456      64.5831      0.00000
    457      64.8282      0.00000
    458      64.8445      0.00000
    459      64.8794      0.00000
    460      65.0926      0.00000
    461      65.1612      0.00000
    462      65.2863      0.00000
    463      65.4460      0.00000
    464      65.5670      0.00000
    465      65.7172      0.00000
    466      65.8341      0.00000
    467      66.0658      0.00000
    468      66.2079      0.00000
    469      66.3499      0.00000
    470      66.4705      0.00000
    471      66.6426      0.00000
    472      66.6624      0.00000
    473      67.0828      0.00000
    474      67.0945      0.00000
    475      67.3802      0.00000
    476      67.5498      0.00000
    477      67.7793      0.00000
    478      68.1814      0.00000
    479      68.4715      0.00000
    480      68.6844      0.00000
    481      68.8270      0.00000
    482      68.9822      0.00000
    483      69.0353      0.00000
    484      69.1648      0.00000
    485      69.4845      0.00000
    486      69.7048      0.00000
    487      69.9180      0.00000
    488      70.0069      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   0.013   0.006  -0.027  -0.007  -7.484   0.013   0.006
  0.013  -7.222  -0.008  -0.010   0.017   0.013  -7.448  -0.008
  0.006  -0.008  -7.250  -0.003   0.016   0.006  -0.008  -7.475
 -0.027  -0.010  -0.003  -7.257   0.006  -0.027  -0.010  -0.003
 -0.007   0.017   0.016   0.006  -7.269  -0.007   0.016   0.016
 -7.484   0.013   0.006  -0.027  -0.007  -7.699   0.013   0.006
  0.013  -7.448  -0.008  -0.010   0.016   0.013  -7.662  -0.008
  0.006  -0.008  -7.475  -0.003   0.016   0.006  -0.008  -7.689
 -0.027  -0.010  -0.003  -7.482   0.006  -0.026  -0.010  -0.003
 -0.007   0.016   0.016   0.006  -7.494  -0.006   0.016   0.016
  0.007   0.014  -0.011  -0.007   0.014   0.007   0.014  -0.011
  0.013   0.029  -0.021  -0.014   0.028   0.014   0.029  -0.022
 -0.001   0.003   0.011  -0.005   0.019  -0.001   0.003   0.011
 -0.005  -0.018   0.008   0.004   0.000  -0.005  -0.018   0.009
 -0.018  -0.005   0.003   0.004  -0.001  -0.019  -0.005   0.004
  0.000   0.005   0.016  -0.006   0.027   0.000   0.006   0.016
 -0.006  -0.025   0.013   0.006   0.001  -0.006  -0.025   0.013
 -0.026  -0.006   0.004   0.007  -0.000  -0.026  -0.006   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.583  -0.398  -0.254   0.154  -0.337  -3.692   0.496   0.298  -0.222   0.372  -0.211  -0.001   0.028  -0.014   0.089  -0.001
 -0.398   1.540  -0.019   0.315   0.169   0.470  -2.442   0.026  -0.405  -0.168   0.128  -0.012  -0.090   0.058   0.004   0.010
 -0.254  -0.019   1.667  -0.321  -0.145   0.303   0.021  -2.484   0.389   0.282   0.217   0.004  -0.067  -0.016   0.033   0.005
  0.154   0.315  -0.321   2.189   0.163  -0.213  -0.417   0.368  -3.282  -0.146   0.097   0.005  -0.001   0.069  -0.014   0.004
 -0.337   0.169  -0.145   0.163   2.102   0.383  -0.183   0.284  -0.152  -3.257  -0.032  -0.022  -0.078  -0.002  -0.084   0.004
 -3.692   0.470   0.303  -0.213   0.383   5.709  -0.458  -0.420   0.087  -0.446   0.307   0.012   0.013  -0.015  -0.108  -0.004
  0.496  -2.442   0.021  -0.417  -0.183  -0.458   4.366  -0.009   0.466   0.124  -0.076   0.029   0.137  -0.090  -0.029  -0.016
  0.298   0.026  -2.484   0.368   0.284  -0.420  -0.009   4.108  -0.481  -0.467  -0.328  -0.013   0.037  -0.004  -0.075   0.001
 -0.222  -0.405   0.389  -3.282  -0.152   0.087   0.466  -0.481   5.299   0.035  -0.153  -0.018  -0.024  -0.059   0.030  -0.004
  0.372  -0.168   0.282  -0.146  -3.257  -0.446   0.124  -0.467   0.035   5.347   0.118   0.039   0.094  -0.030   0.081  -0.002
 -0.211   0.128   0.217   0.097  -0.032   0.307  -0.076  -0.328  -0.153   0.118   2.031  -0.076  -0.069   0.054   0.031   0.005
 -0.001  -0.012   0.004   0.005  -0.022   0.012   0.029  -0.013  -0.018   0.039  -0.076   0.005   0.006  -0.003   0.001  -0.000
  0.028  -0.090  -0.067  -0.001  -0.078   0.013   0.137   0.037  -0.024   0.094  -0.069   0.006   0.304   0.010   0.006  -0.033
 -0.014   0.058  -0.016   0.069  -0.002  -0.015  -0.090  -0.004  -0.059  -0.030   0.054  -0.003   0.010   0.271  -0.008  -0.001
  0.089   0.004   0.033  -0.014  -0.084  -0.108  -0.029  -0.075   0.030   0.081   0.031   0.001   0.006  -0.008   0.337   0.000
 -0.001   0.010   0.005   0.004   0.004  -0.004  -0.016   0.001  -0.004  -0.002   0.005  -0.000  -0.033  -0.001   0.000   0.004
  0.004  -0.004   0.001  -0.008   0.000  -0.004   0.003   0.003   0.009   0.003  -0.006   0.000  -0.001  -0.030  -0.000   0.000
 -0.004   0.002  -0.006   0.002   0.012   0.002  -0.003   0.013  -0.003  -0.014  -0.003  -0.000   0.000   0.000  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.965E+01 -.517E+02 -.222E+02   -.916E+01 0.526E+02 0.221E+02   -.568E+00 0.125E+01 -.134E+01   -.173E-02 -.245E-01 0.462E-02
   -.405E+02 -.934E+01 -.129E+02   0.399E+02 0.105E+02 0.123E+02   -.620E+00 -.146E-01 0.345E+00   0.340E-02 0.124E-01 -.292E-02
   -.258E+02 -.391E+00 -.214E+02   0.248E+02 0.148E+01 0.210E+02   0.842E+00 -.120E+01 0.162E+01   -.939E-02 -.150E-01 -.971E-03
   0.663E+02 -.137E+02 0.976E+01   -.661E+02 0.128E+02 -.938E+01   -.114E+01 -.414E+00 0.167E+01   -.108E-05 0.641E-02 -.143E-02
   0.105E+02 0.811E+02 -.676E+02   -.105E+02 -.808E+02 0.662E+02   0.125E+00 0.299E+00 0.453E+00   0.280E-01 0.476E-01 0.148E-01
   0.298E+02 -.126E+03 0.899E+02   -.303E+02 0.129E+03 -.897E+02   -.125E+01 -.145E+01 -.834E+00   0.226E-01 -.553E-01 -.175E-01
   -.716E+02 0.542E+02 0.170E+01   0.707E+02 -.558E+02 -.292E+01   -.406E+00 -.591E+00 -.734E+00   0.451E-02 -.203E-01 -.610E-03
   0.817E+02 0.290E+02 0.145E+02   -.810E+02 -.299E+02 -.102E+02   0.963E+00 0.997E+00 -.837E+00   -.917E-02 -.235E-01 -.127E-01
   0.299E+01 0.653E+02 -.317E+02   -.209E+01 -.657E+02 0.324E+02   -.475E+00 -.125E+01 -.154E+01   -.917E-02 0.216E-01 0.772E-02
   -.213E+02 0.108E+02 0.395E+02   0.211E+02 -.104E+02 -.395E+02   -.511E+00 -.553E-01 0.257E+00   0.907E-02 0.209E-01 -.473E-02
   0.317E+02 0.735E+01 -.284E+00   -.308E+02 -.733E+01 0.869E+00   0.413E+00 -.935E+00 -.530E+00   -.144E-02 0.150E-01 -.199E-02
   -.609E+02 -.495E+02 0.273E+02   0.610E+02 0.495E+02 -.272E+02   0.218E+01 -.747E+00 0.634E-02   -.124E-01 -.135E-01 -.624E-02
   0.910E+01 0.682E+02 0.269E+02   -.851E+01 -.684E+02 -.276E+02   -.639E-01 0.431E+00 0.443E-01   0.312E-02 0.152E-01 0.973E-03
   0.324E+02 -.451E+02 -.499E+02   -.335E+02 0.457E+02 0.491E+02   -.460E-01 0.112E+01 -.125E+00   0.168E-01 -.220E-01 0.110E-01
   0.171E+02 0.513E+02 0.164E+02   -.183E+02 -.530E+02 -.160E+02   0.599E+00 -.460E+00 -.182E+01   0.331E-02 0.329E-02 0.240E-02
   -.721E+02 -.681E+02 -.195E+02   0.728E+02 0.694E+02 0.185E+02   0.885E+00 0.376E-01 0.285E+01   -.142E-01 -.116E-01 0.577E-02
 -----------------------------------------------------------------------------------------------
   -.972E+00 0.303E+01 0.523E+00   -.284E-13 0.568E-13 -.249E-13   0.930E+00 -.299E+01 -.515E+00   0.332E-01 -.433E-01 -.182E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17764      2.31559      1.13865        -0.081490      2.145043     -1.446725
      5.13158      4.84145      1.84674        -1.246705      1.157238     -0.268146
      5.35676      1.80093      1.60893        -0.154651     -0.124135      1.287076
      1.74213      4.43069      5.23785        -0.924941     -1.374442      2.057448
      3.42590      6.13421      0.09284         0.163238      0.729207     -0.882273
      3.69865      3.01543      3.74721        -1.694189      1.444361     -0.654608
      5.46836      1.50119      5.27282        -1.240639     -2.234914     -1.955753
      1.94036      1.22519      4.71250         1.643477      0.022131      3.462233
      0.48439      6.36328      0.25102         0.418707     -1.647934     -0.838311
      4.35895      5.63419      4.14169        -0.686882      0.309488      0.237994
      1.93289      4.79384      2.22417         1.236758     -0.894086      0.053373
      6.35763      3.45186      3.51780         2.240917     -0.711924      0.088155
      0.31476      0.26019      2.99456         0.522160      0.264624     -0.653757
      3.35351      2.93519      0.30092        -1.166002      1.717707     -0.906531
      3.11500      0.95049      2.34605        -0.578866     -2.160262     -1.425067
      5.49136      3.96506      6.02369         1.540171      1.354471      1.850624
 -----------------------------------------------------------------------------------
    total drift:                               -0.008937     -0.003427      0.005732


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.10167252 eV

  energy  without entropy=     -175.12295441  energy(sigma->0) =     -175.10876648
 
 d Force = 0.1904645E-01[ 0.101E-01, 0.280E-01]  d Energy = 0.1918094E-01-0.134E-03
 d Force =-0.1607911E+01[-0.171E+01,-0.151E+01]  d Ewald  =-0.1607924E+01 0.129E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9951

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.101673  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.162761 eV

  maximum distance moved by ions :      0.21E-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= 1.991 BETA=-0.998
     LOOP+:  cpu time    3.68: real time    3.70


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.39: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.43

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2866722E-01  ( 0.1003392E-04)
 number of electron     111.9999991 magnetization 
 augmentation part       25.2096792 magnetization 

 Broyden mixing:
  rms(total) = 0.63173E-02    rms(broyden)= 0.62742E-02
  rms(prec ) = 0.10578E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6532.70873974
  -Hartree energ DENC   =      -948.95546165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10170724
  PAW double counting   =     15259.31036563   -14406.88629652
  entropy T*S    EENTRO =         0.02056108
  eigenvalues    EBANDS =      -255.14027584
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.13042381 eV

  energy without entropy =     -175.15098489  energy(sigma->0) =     -175.13727751


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: 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    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1688040E-03  (-0.1835479E-03)
 number of electron     111.9999991 magnetization 
 augmentation part       25.2108960 magnetization 

 Broyden mixing:
  rms(total) = 0.64800E-02    rms(broyden)= 0.64711E-02
  rms(prec ) = 0.15327E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5106
  0.5106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6532.70873974
  -Hartree energ DENC   =      -948.96692716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10200637
  PAW double counting   =     15258.23932846   -14405.81684925
  entropy T*S    EENTRO =         0.02029374
  eigenvalues    EBANDS =      -255.12682276
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.13059262 eV

  energy without entropy =     -175.15088636  energy(sigma->0) =     -175.13735720


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




----------------------------------------- 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
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.62

 eigenvalue-minimisations  :   755
 total energy-change (2. order) : 0.7938879E-04  (-0.4387569E-05)
 number of electron     111.9999991 magnetization 
 augmentation part       25.2108960 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6532.70873974
  -Hartree energ DENC   =      -948.94847405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10278119
  PAW double counting   =     15257.88694431   -14405.46475766
  entropy T*S    EENTRO =         0.02040801
  eigenvalues    EBANDS =      -255.14424337
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.13051323 eV

  energy without entropy =     -175.15092124  energy(sigma->0) =     -175.13731590


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




 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 -36.6396       2 -36.5789       3 -36.5981       4 -36.4745       5 -33.9085
       6 -34.0921       7 -33.7965       8 -33.6709       9 -34.9933      10 -34.2805
      11 -35.0760      12 -34.4913      13 -38.6375      14 -38.9505      15 -38.4781
      16 -38.4068
 
 
 
 E-fermi :   6.5921     XC(G=0): -12.6529     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7595      2.00000
      2     -24.6552      2.00000
      3     -24.5092      2.00000
      4     -24.4157      2.00000
      5     -24.3405      2.00000
      6     -24.3018      2.00000
      7     -24.1821      2.00000
      8     -24.0876      2.00000
      9     -24.0612      2.00000
     10     -23.9821      2.00000
     11     -23.8639      2.00000
     12     -23.7461      2.00000
     13      -1.3679      2.00000
     14       1.2837      2.00000
     15       1.3063      2.00000
     16       1.4164      2.00000
     17       1.7207      2.00000
     18       1.7831      2.00000
     19       1.9358      2.00000
     20       2.1022      2.00000
     21       2.1690      2.00000
     22       2.2798      2.00000
     23       2.2825      2.00000
     24       2.6085      2.00000
     25       2.6765      2.00000
     26       2.8530      2.00000
     27       2.9407      2.00000
     28       3.1144      2.00000
     29       3.2124      2.00000
     30       3.3440      2.00000
     31       3.4526      2.00000
     32       3.5967      2.00000
     33       3.6417      2.00000
     34       3.7236      2.00000
     35       3.8166      2.00000
     36       3.9060      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
 -7.260   0.014   0.007  -0.027  -0.006  -7.485   0.014   0.007
  0.014  -7.223  -0.008  -0.011   0.017   0.014  -7.448  -0.008
  0.007  -0.008  -7.251  -0.003   0.017   0.007  -0.008  -7.476
 -0.027  -0.011  -0.003  -7.258   0.007  -0.027  -0.011  -0.003
 -0.006   0.017   0.017   0.007  -7.270  -0.006   0.016   0.016
 -7.485   0.014   0.007  -0.027  -0.006  -7.699   0.014   0.007
  0.014  -7.448  -0.008  -0.011   0.016   0.014  -7.662  -0.007
  0.007  -0.008  -7.476  -0.003   0.016   0.007  -0.007  -7.690
 -0.027  -0.011  -0.003  -7.483   0.007  -0.026  -0.011  -0.003
 -0.006   0.016   0.016   0.007  -7.495  -0.006   0.016   0.016
  0.007   0.014  -0.011  -0.008   0.014   0.008   0.014  -0.011
  0.015   0.029  -0.022  -0.015   0.029   0.015   0.029  -0.022
 -0.005   0.005   0.012  -0.005   0.020  -0.005   0.005   0.012
 -0.005  -0.019   0.010  -0.001   0.001  -0.005  -0.019   0.010
 -0.020  -0.005   0.007   0.007  -0.008  -0.020  -0.005   0.007
 -0.006   0.007   0.017  -0.006   0.028  -0.006   0.007   0.017
 -0.006  -0.026   0.015   0.000   0.001  -0.006  -0.026   0.015
 -0.028  -0.006   0.008   0.010  -0.009  -0.028  -0.006   0.009
 total augmentation occupancy for first ion, spin component:           1
  2.575  -0.401  -0.255   0.153  -0.332  -3.679   0.501   0.298  -0.221   0.369  -0.214  -0.001   0.033  -0.012   0.084  -0.000
 -0.401   1.531  -0.020   0.311   0.168   0.476  -2.427   0.029  -0.402  -0.164   0.128  -0.012  -0.092   0.059   0.006   0.010
 -0.255  -0.020   1.658  -0.324  -0.139   0.303   0.024  -2.468   0.391   0.276   0.214   0.004  -0.068  -0.022   0.035   0.004
  0.153   0.311  -0.324   2.179   0.155  -0.212  -0.413   0.370  -3.272  -0.138   0.105   0.005  -0.000   0.076  -0.008   0.003
 -0.332   0.168  -0.139   0.155   2.085   0.378  -0.179   0.277  -0.143  -3.233  -0.028  -0.022  -0.084  -0.001  -0.082   0.004
 -3.679   0.476   0.303  -0.212   0.378   5.689  -0.465  -0.416   0.087  -0.442   0.305   0.013   0.004  -0.018  -0.105  -0.006
  0.501  -2.427   0.024  -0.413  -0.179  -0.465   4.349  -0.010   0.461   0.119  -0.076   0.029   0.138  -0.092  -0.030  -0.016
  0.298   0.029  -2.468   0.370   0.277  -0.416  -0.010   4.086  -0.483  -0.458  -0.323  -0.013   0.037   0.002  -0.075   0.001
 -0.221  -0.402   0.391  -3.272  -0.143   0.087   0.461  -0.483   5.288   0.028  -0.157  -0.019  -0.026  -0.069   0.025  -0.003
  0.369  -0.164   0.276  -0.138  -3.233  -0.442   0.119  -0.458   0.028   5.317   0.116   0.039   0.100  -0.033   0.080  -0.002
 -0.214   0.128   0.214   0.105  -0.028   0.305  -0.076  -0.323  -0.157   0.116   2.026  -0.076  -0.070   0.054   0.027   0.004
 -0.001  -0.012   0.004   0.005  -0.022   0.013   0.029  -0.013  -0.019   0.039  -0.076   0.005   0.006  -0.003   0.001  -0.000
  0.033  -0.092  -0.068  -0.000  -0.084   0.004   0.138   0.037  -0.026   0.100  -0.070   0.006   0.304   0.010   0.005  -0.033
 -0.012   0.059  -0.022   0.076  -0.001  -0.018  -0.092   0.002  -0.069  -0.033   0.054  -0.003   0.010   0.269  -0.008  -0.001
  0.084   0.006   0.035  -0.008  -0.082  -0.105  -0.030  -0.075   0.025   0.080   0.027   0.001   0.005  -0.008   0.336   0.000
 -0.000   0.010   0.004   0.003   0.004  -0.006  -0.016   0.001  -0.003  -0.002   0.004  -0.000  -0.033  -0.001   0.000   0.004
  0.004  -0.004   0.001  -0.008  -0.000  -0.004   0.002   0.003   0.008   0.004  -0.005   0.000  -0.001  -0.030  -0.000   0.000
 -0.003   0.001  -0.008   0.000   0.014   0.000  -0.002   0.015   0.000  -0.018  -0.004  -0.000   0.000   0.000  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.772E+01 -.522E+02 -.221E+02   -.694E+01 0.532E+02 0.219E+02   -.608E+00 0.125E+01 -.128E+01   0.383E-02 0.482E-02 -.364E-02
   -.402E+02 -.999E+01 -.104E+02   0.395E+02 0.112E+02 0.954E+01   -.574E+00 0.221E-01 0.343E+00   -.247E-02 0.169E-03 0.899E-02
   -.245E+02 -.656E-01 -.199E+02   0.233E+02 0.108E+01 0.195E+02   0.943E+00 -.126E+01 0.155E+01   0.480E-02 0.758E-03 0.131E-03
   0.677E+02 -.133E+02 0.101E+02   -.675E+02 0.124E+02 -.966E+01   -.110E+01 -.432E+00 0.165E+01   0.371E-02 0.560E-02 -.599E-02
   0.869E+01 0.826E+02 -.700E+02   -.854E+01 -.822E+02 0.687E+02   0.163E+00 0.278E+00 0.430E+00   -.271E-01 -.153E-01 -.294E-01
   0.323E+02 -.125E+03 0.915E+02   -.329E+02 0.128E+03 -.914E+02   -.117E+01 -.134E+01 -.812E+00   -.180E-01 0.197E-01 0.227E-01
   -.740E+02 0.546E+02 0.164E+00   0.733E+02 -.563E+02 -.129E+01   -.424E+00 -.626E+00 -.792E+00   0.378E-02 0.138E-02 -.751E-02
   0.838E+02 0.273E+02 0.164E+02   -.831E+02 -.282E+02 -.121E+02   0.879E+00 0.968E+00 -.825E+00   0.161E-02 -.254E-02 0.774E-02
   0.432E+01 0.652E+02 -.318E+02   -.343E+01 -.656E+02 0.324E+02   -.539E+00 -.115E+01 -.152E+01   0.928E-02 -.511E-02 -.931E-02
   -.217E+02 0.110E+02 0.392E+02   0.215E+02 -.106E+02 -.392E+02   -.504E+00 -.118E+00 0.247E+00   -.853E-02 -.464E-02 0.591E-02
   0.321E+02 0.835E+01 -.516E+00   -.313E+02 -.826E+01 0.109E+01   0.311E+00 -.998E+00 -.456E+00   0.101E-02 -.101E-02 0.662E-02
   -.627E+02 -.499E+02 0.267E+02   0.628E+02 0.500E+02 -.265E+02   0.218E+01 -.643E+00 0.254E-01   0.983E-02 0.513E-02 0.922E-02
   0.812E+01 0.685E+02 0.268E+02   -.744E+01 -.687E+02 -.275E+02   -.492E-01 0.382E+00 0.851E-01   0.651E-02 -.502E-02 0.952E-02
   0.333E+02 -.451E+02 -.521E+02   -.346E+02 0.456E+02 0.514E+02   -.320E-01 0.111E+01 -.703E-02   -.914E-02 0.695E-02 -.119E-01
   0.169E+02 0.498E+02 0.166E+02   -.180E+02 -.514E+02 -.161E+02   0.612E+00 -.312E+00 -.186E+01   -.742E-02 -.574E-02 0.684E-02
   -.727E+02 -.688E+02 -.202E+02   0.734E+02 0.701E+02 0.193E+02   0.841E+00 0.543E-01 0.289E+01   0.342E-02 0.264E-02 -.137E-01
 -----------------------------------------------------------------------------------------------
   -.911E+00 0.281E+01 0.351E+00   0.426E-13 -.284E-13 0.711E-13   0.929E+00 -.282E+01 -.335E+00   -.249E-01 0.770E-02 -.393E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17440      2.30944      1.13788         0.174364      2.207466     -1.505777
      5.12687      4.84425      1.85880        -1.239476      1.193654     -0.490660
      5.36448      1.80868      1.61690        -0.276047     -0.247060      1.164722
      1.74975      4.42547      5.23958        -0.951619     -1.389767      2.049893
      3.41893      6.14226      0.08919         0.281019      0.644895     -0.838376
      3.70390      3.01837      3.74744        -1.775711      1.351726     -0.705618
      5.46386      1.50433      5.27628        -1.189262     -2.297430     -1.925216
      1.94221      1.22109      4.71170         1.579417      0.048246      3.398568
      0.48643      6.35823      0.24911         0.361161     -1.474597     -0.858813
      4.35512      5.63634      4.14497        -0.693398      0.301817      0.218578
      1.93428      4.79556      2.22015         1.153107     -0.916263      0.123353
      6.35554      3.44777      3.51342         2.268415     -0.625428      0.177037
      0.30555      0.26022      2.99808         0.639831      0.156332     -0.627856
      3.36103      2.93810      0.29210        -1.309826      1.636824     -0.710588
      3.11382      0.94354      2.34718        -0.535597     -1.932375     -1.435551
      5.49502      3.96969      6.02419         1.506554      1.338377      1.977715
 -----------------------------------------------------------------------------------
    total drift:                               -0.007068     -0.003582      0.011411


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.13051323 eV

  energy  without entropy=     -175.15092124  energy(sigma->0) =     -175.13731590
 
 d Force = 0.2880540E-01[ 0.199E-01, 0.377E-01]  d Energy = 0.2884071E-01-0.353E-04
 d Force =-0.1624111E+01[-0.173E+01,-0.152E+01]  d Ewald  =-0.1624111E+01 0.426E-06


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9926

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.130513  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.191601 eV

  maximum distance moved by ions :      0.21E-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= 1.985 BETA=-0.992
     LOOP+:  cpu time    3.51: real time    3.54


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.33: 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  :  1592
 total energy-change (2. order) :-0.3798755E-01  ( 0.1951441E-04)
 number of electron     112.0000008 magnetization 
 augmentation part       25.2104945 magnetization 

 Broyden mixing:
  rms(total) = 0.59961E-02    rms(broyden)= 0.59912E-02
  rms(prec ) = 0.13024E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6531.06810552
  -Hartree energ DENC   =      -950.59066352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10407441
  PAW double counting   =     15256.97880415   -14404.57183516
  entropy T*S    EENTRO =         0.01980645
  eigenvalues    EBANDS =      -255.16364263
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.16858017 eV

  energy without entropy =     -175.18838662  energy(sigma->0) =     -175.17518232


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




----------------------------------------- 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    0.39: 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) :-0.1305030E-03  (-0.1473374E-03)
 number of electron     112.0000008 magnetization 
 augmentation part       25.2096373 magnetization 

 Broyden mixing:
  rms(total) = 0.72151E-02    rms(broyden)= 0.72084E-02
  rms(prec ) = 0.17751E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4384
  0.4384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6531.06810552
  -Hartree energ DENC   =      -950.65578289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10127542
  PAW double counting   =     15257.44115176   -14405.03272562
  entropy T*S    EENTRO =         0.01923481
  eigenvalues    EBANDS =      -255.10233826
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.16871067 eV

  energy without entropy =     -175.18794548  energy(sigma->0) =     -175.17512228


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




----------------------------------------- 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    0.31: 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    0.63: real time    0.63

 eigenvalue-minimisations  :   761
 total energy-change (2. order) : 0.1129805E-03  (-0.3758347E-05)
 number of electron     112.0000008 magnetization 
 augmentation part       25.2100925 magnetization 

 Broyden mixing:
  rms(total) = 0.31390E-02    rms(broyden)= 0.31346E-02
  rms(prec ) = 0.42683E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5943
  0.8252  0.3635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6531.06810552
  -Hartree energ DENC   =      -950.61869125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10284000
  PAW double counting   =     15257.36519531   -14404.95910705
  entropy T*S    EENTRO =         0.01946410
  eigenvalues    EBANDS =      -255.13564376
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.16859769 eV

  energy without entropy =     -175.18806179  energy(sigma->0) =     -175.17508573


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




----------------------------------------- Iteration    5(   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  :   636
 total energy-change (2. order) : 0.2094182E-05  (-0.1539203E-06)
 number of electron     112.0000008 magnetization 
 augmentation part       25.2100925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6531.06810552
  -Hartree energ DENC   =      -950.60570585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10335042
  PAW double counting   =     15257.77536668   -14405.37008481
  entropy T*S    EENTRO =         0.01949861
  eigenvalues    EBANDS =      -255.14734475
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.16859560 eV

  energy without entropy =     -175.18809421  energy(sigma->0) =     -175.17509513


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




 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 -36.6405       2 -36.5781       3 -36.5933       4 -36.4783       5 -33.9003
       6 -34.0883       7 -33.8024       8 -33.6700       9 -34.9959      10 -34.2713
      11 -35.0854      12 -34.4871      13 -38.6475      14 -38.9565      15 -38.4746
      16 -38.4023
 
 
 
 E-fermi :   6.5950     XC(G=0): -12.6529     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7541      2.00000
      2     -24.6548      2.00000
      3     -24.5061      2.00000
      4     -24.4190      2.00000
      5     -24.3387      2.00000
      6     -24.3007      2.00000
      7     -24.1870      2.00000
      8     -24.0836      2.00000
      9     -24.0588      2.00000
     10     -23.9814      2.00000
     11     -23.8659      2.00000
     12     -23.7397      2.00000
     13      -1.3678      2.00000
     14       1.2873      2.00000
     15       1.3054      2.00000
     16       1.4134      2.00000
     17       1.7209      2.00000
     18       1.7750      2.00000
     19       1.9330      2.00000
     20       2.1001      2.00000
     21       2.1783      2.00000
     22       2.2717      2.00000
     23       2.2786      2.00000
     24       2.6094      2.00000
     25       2.6831      2.00000
     26       2.8615      2.00000
     27       2.9418      2.00000
     28       3.1245      2.00000
     29       3.2132      2.00000
     30       3.3450      2.00000
     31       3.4533      2.00000
     32       3.5916      2.00000
     33       3.6410      2.00000
     34       3.7269      2.00000
     35       3.8206      2.00000
     36       3.9043      2.00000
     37       4.0172      2.00000
     38       4.1667      2.00000
     39       4.2828      2.00000
     40       4.3542      2.00000
     41       4.5158      2.00000
     42       4.5828      2.00000
     43       4.6698      2.00000
     44       4.8536      2.00000
     45       4.9850      2.00000
     46       5.1425      2.00000
     47       5.1794      2.00000
     48       5.2929      2.00000
     49       5.4368      2.00000
     50       5.6135      2.00000
     51       5.7588      2.00000
     52       5.8466      2.00000
     53       5.8943      2.00000
     54       6.1287      2.00000
     55       6.2836      2.00000
     56       6.5045      2.05901
     57       6.6851     -0.05863
     58       6.8420     -0.00039
     59       6.9809     -0.00000
     60       7.2365     -0.00000
     61       7.3707     -0.00000
     62       7.4203     -0.00000
     63       7.5441     -0.00000
     64       7.6371     -0.00000
     65       7.7644     -0.00000
     66       7.9195     -0.00000
     67       8.1049     -0.00000
     68       8.1568     -0.00000
     69       8.2516     -0.00000
     70       8.4589     -0.00000
     71       8.5760     -0.00000
     72       8.6767     -0.00000
     73       8.7741     -0.00000
     74       8.8107     -0.00000
     75       9.0478      0.00000
     76       9.1358      0.00000
     77       9.3227      0.00000
     78       9.3332      0.00000
     79       9.5729      0.00000
     80       9.6499      0.00000
     81       9.6691      0.00000
     82       9.8288      0.00000
     83      10.0102      0.00000
     84      10.0176      0.00000
     85      10.2502      0.00000
     86      10.3583      0.00000
     87      10.4166      0.00000
     88      10.4705      0.00000
     89      10.5990      0.00000
     90      10.7545      0.00000
     91      10.9390      0.00000
     92      10.9478      0.00000
     93      11.0598      0.00000
     94      11.1556      0.00000
     95      11.3525      0.00000
     96      11.4450      0.00000
     97      11.5617      0.00000
     98      11.6256      0.00000
     99      11.8646      0.00000
    100      11.9738      0.00000
    101      12.1218      0.00000
    102      12.4010      0.00000
    103      12.7628      0.00000
    104      13.0342      0.00000
    105      13.8165      0.00000
    106      14.8573      0.00000
    107      14.9354      0.00000
    108      15.9649      0.00000
    109      16.2126      0.00000
    110      16.5119      0.00000
    111      16.6290      0.00000
    112      16.7192      0.00000
    113      17.0376      0.00000
    114      17.3610      0.00000
    115      17.5755      0.00000
    116      17.8322      0.00000
    117      18.0615      0.00000
    118      18.5843      0.00000
    119      18.7946      0.00000
    120      18.8080      0.00000
    121      19.0966      0.00000
    122      19.5021      0.00000
    123      19.9303      0.00000
    124      19.9527      0.00000
    125      20.0036      0.00000
    126      20.1662      0.00000
    127      20.4716      0.00000
    128      20.5654      0.00000
    129      20.7416      0.00000
    130      20.7562      0.00000
    131      20.9632      0.00000
    132      21.4201      0.00000
    133      21.5419      0.00000
    134      21.5937      0.00000
    135      21.8252      0.00000
    136      21.9890      0.00000
    137      22.1247      0.00000
    138      22.3035      0.00000
    139      22.5484      0.00000
    140      22.7304      0.00000
    141      22.8193      0.00000
    142      23.1076      0.00000
    143      23.2188      0.00000
    144      23.3559      0.00000
    145      23.5937      0.00000
    146      23.6654      0.00000
    147      23.9851      0.00000
    148      24.1739      0.00000
    149      24.2926      0.00000
    150      24.3743      0.00000
    151      24.6774      0.00000
    152      24.7362      0.00000
    153      24.8511      0.00000
    154      25.0805      0.00000
    155      25.1339      0.00000
    156      25.5225      0.00000
    157      25.6515      0.00000
    158      25.7607      0.00000
    159      25.9232      0.00000
    160      26.0426      0.00000
    161      26.3383      0.00000
    162      26.3950      0.00000
    163      26.6709      0.00000
    164      26.9188      0.00000
    165      27.2834      0.00000
    166      27.4266      0.00000
    167      27.6850      0.00000
    168      27.7815      0.00000
    169      27.9327      0.00000
    170      27.9560      0.00000
    171      28.3808      0.00000
    172      28.6442      0.00000
    173      28.7369      0.00000
    174      29.0054      0.00000
    175      29.1536      0.00000
    176      29.3028      0.00000
    177      29.4845      0.00000
    178      29.7706      0.00000
    179      29.8391      0.00000
    180      30.0493      0.00000
    181      30.2806      0.00000
    182      30.4537      0.00000
    183      30.5050      0.00000
    184      30.7543      0.00000
    185      30.9997      0.00000
    186      31.3819      0.00000
    187      31.4792      0.00000
    188      31.8535      0.00000
    189      32.1331      0.00000
    190      32.1851      0.00000
    191      32.4329      0.00000
    192      32.5186      0.00000
    193      32.6485      0.00000
    194      32.8158      0.00000
    195      33.0092      0.00000
    196      33.1205      0.00000
    197      33.5058      0.00000
    198      33.5471      0.00000
    199      33.7013      0.00000
    200      33.7358      0.00000
    201      33.9472      0.00000
    202      34.0559      0.00000
    203      34.0754      0.00000
    204      34.1609      0.00000
    205      34.2582      0.00000
    206      34.3664      0.00000
    207      34.4437      0.00000
    208      34.5317      0.00000
    209      34.6775      0.00000
    210      34.8315      0.00000
    211      34.9921      0.00000
    212      35.1417      0.00000
    213      35.2348      0.00000
    214      35.3637      0.00000
    215      35.5847      0.00000
    216      35.7947      0.00000
    217      35.9724      0.00000
    218      36.2069      0.00000
    219      36.4401      0.00000
    220      36.4862      0.00000
    221      36.6045      0.00000
    222      36.6799      0.00000
    223      36.7900      0.00000
    224      37.0476      0.00000
    225      37.1646      0.00000
    226      37.4731      0.00000
    227      37.5658      0.00000
    228      37.7389      0.00000
    229      37.9658      0.00000
    230      37.9932      0.00000
    231      38.3671      0.00000
    232      38.4909      0.00000
    233      38.5323      0.00000
    234      38.6724      0.00000
    235      38.7552      0.00000
    236      38.9278      0.00000
    237      38.9494      0.00000
    238      39.0712      0.00000
    239      39.1075      0.00000
    240      39.3837      0.00000
    241      39.4989      0.00000
    242      39.5481      0.00000
    243      39.7397      0.00000
    244      39.9668      0.00000
    245      40.0240      0.00000
    246      40.2072      0.00000
    247      40.3703      0.00000
    248      40.4364      0.00000
    249      40.5804      0.00000
    250      40.7234      0.00000
    251      40.8170      0.00000
    252      40.9415      0.00000
    253      41.0938      0.00000
    254      41.2769      0.00000
    255      41.3639      0.00000
    256      41.4477      0.00000
    257      41.5596      0.00000
    258      41.5799      0.00000
    259      41.6203      0.00000
    260      41.6537      0.00000
    261      41.6976      0.00000
    262      41.7004      0.00000
    263      41.7927      0.00000
    264      41.8274      0.00000
    265      41.8438      0.00000
    266      41.8629      0.00000
    267      41.9074      0.00000
    268      41.9157      0.00000
    269      41.9358      0.00000
    270      41.9824      0.00000
    271      41.9931      0.00000
    272      42.0098      0.00000
    273      42.0308      0.00000
    274      42.0715      0.00000
    275      42.0862      0.00000
    276      42.1000      0.00000
    277      42.1305      0.00000
    278      42.1445      0.00000
    279      42.1605      0.00000
    280      42.2131      0.00000
    281      42.2504      0.00000
    282      42.2624      0.00000
    283      42.3412      0.00000
    284      42.3836      0.00000
    285      42.4672      0.00000
    286      42.5001      0.00000
    287      42.5415      0.00000
    288      42.6129      0.00000
    289      42.6669      0.00000
    290      42.6903      0.00000
    291      42.8644      0.00000
    292      42.9865      0.00000
    293      43.1650      0.00000
    294      43.2317      0.00000
    295      43.3214      0.00000
    296      43.4804      0.00000
    297      43.8332      0.00000
    298      44.0161      0.00000
    299      44.1032      0.00000
    300      44.1950      0.00000
    301      44.3804      0.00000
    302      44.6009      0.00000
    303      44.7701      0.00000
    304      44.8566      0.00000
    305      44.9758      0.00000
    306      45.0523      0.00000
    307      45.1609      0.00000
    308      45.3168      0.00000
    309      45.5171      0.00000
    310      45.7579      0.00000
    311      45.9968      0.00000
    312      46.0084      0.00000
    313      46.1100      0.00000
    314      46.3100      0.00000
    315      46.5110      0.00000
    316      46.6050      0.00000
    317      46.7717      0.00000
    318      46.8725      0.00000
    319      46.9790      0.00000
    320      47.0651      0.00000
    321      47.0988      0.00000
    322      47.1948      0.00000
    323      47.2908      0.00000
    324      47.4051      0.00000
    325      47.4673      0.00000
    326      47.4806      0.00000
    327      47.5796      0.00000
    328      47.6128      0.00000
    329      47.6880      0.00000
    330      47.7166      0.00000
    331      47.7932      0.00000
    332      47.8466      0.00000
    333      47.9328      0.00000
    334      48.0454      0.00000
    335      48.1297      0.00000
    336      48.3387      0.00000
    337      48.3875      0.00000
    338      48.4555      0.00000
    339      48.7395      0.00000
    340      48.8516      0.00000
    341      48.9383      0.00000
    342      49.0137      0.00000
    343      49.1684      0.00000
    344      49.3747      0.00000
    345      49.5719      0.00000
    346      49.7186      0.00000
    347      49.8214      0.00000
    348      50.0425      0.00000
    349      50.2934      0.00000
    350      50.4164      0.00000
    351      50.4441      0.00000
    352      50.6450      0.00000
    353      50.8432      0.00000
    354      50.9310      0.00000
    355      51.1420      0.00000
    356      51.1656      0.00000
    357      51.3752      0.00000
    358      51.5373      0.00000
    359      51.6862      0.00000
    360      51.8828      0.00000
    361      52.0751      0.00000
    362      52.2741      0.00000
    363      52.3270      0.00000
    364      52.4828      0.00000
    365      52.6399      0.00000
    366      52.7707      0.00000
    367      52.7965      0.00000
    368      53.1046      0.00000
    369      53.2491      0.00000
    370      53.3112      0.00000
    371      53.5083      0.00000
    372      53.6206      0.00000
    373      53.8059      0.00000
    374      53.9725      0.00000
    375      54.0578      0.00000
    376      54.1722      0.00000
    377      54.2854      0.00000
    378      54.4395      0.00000
    379      54.5527      0.00000
    380      54.7217      0.00000
    381      54.8134      0.00000
    382      54.8328      0.00000
    383      55.0524      0.00000
    384      55.3171      0.00000
    385      55.4137      0.00000
    386      55.4657      0.00000
    387      55.5472      0.00000
    388      55.6986      0.00000
    389      55.8003      0.00000
    390      55.9779      0.00000
    391      56.1547      0.00000
    392      56.2032      0.00000
    393      56.3894      0.00000
    394      56.6025      0.00000
    395      56.6365      0.00000
    396      56.7290      0.00000
    397      56.8696      0.00000
    398      57.0784      0.00000
    399      57.1513      0.00000
    400      57.3058      0.00000
    401      57.5314      0.00000
    402      57.6347      0.00000
    403      57.7866      0.00000
    404      57.8731      0.00000
    405      58.1388      0.00000
    406      58.2592      0.00000
    407      58.3548      0.00000
    408      58.4575      0.00000
    409      58.5119      0.00000
    410      58.7477      0.00000
    411      58.8774      0.00000
    412      59.0542      0.00000
    413      59.0675      0.00000
    414      59.1647      0.00000
    415      59.2403      0.00000
    416      59.2712      0.00000
    417      59.4726      0.00000
    418      59.5852      0.00000
    419      59.7274      0.00000
    420      59.7726      0.00000
    421      59.9884      0.00000
    422      60.3724      0.00000
    423      60.4694      0.00000
    424      60.7382      0.00000
    425      60.8003      0.00000
    426      60.9207      0.00000
    427      60.9588      0.00000
    428      61.2047      0.00000
    429      61.3216      0.00000
    430      61.3639      0.00000
    431      61.6132      0.00000
    432      61.6869      0.00000
    433      61.7832      0.00000
    434      61.8070      0.00000
    435      61.9415      0.00000
    436      62.1419      0.00000
    437      62.2236      0.00000
    438      62.4000      0.00000
    439      62.5666      0.00000
    440      62.7188      0.00000
    441      62.7886      0.00000
    442      62.8439      0.00000
    443      63.0334      0.00000
    444      63.1392      0.00000
    445      63.2227      0.00000
    446      63.4537      0.00000
    447      63.6585      0.00000
    448      63.7312      0.00000
    449      63.8658      0.00000
    450      63.8793      0.00000
    451      63.9910      0.00000
    452      64.0583      0.00000
    453      64.2425      0.00000
    454      64.3848      0.00000
    455      64.4851      0.00000
    456      64.5795      0.00000
    457      64.8223      0.00000
    458      64.8577      0.00000
    459      64.9205      0.00000
    460      65.1268      0.00000
    461      65.1780      0.00000
    462      65.3086      0.00000
    463      65.4587      0.00000
    464      65.5390      0.00000
    465      65.7222      0.00000
    466      65.8601      0.00000
    467      66.0896      0.00000
    468      66.1604      0.00000
    469      66.3514      0.00000
    470      66.4740      0.00000
    471      66.6354      0.00000
    472      66.6520      0.00000
    473      67.0891      0.00000
    474      67.1241      0.00000
    475      67.3428      0.00000
    476      67.5646      0.00000
    477      67.7700      0.00000
    478      68.1556      0.00000
    479      68.4528      0.00000
    480      68.7243      0.00000
    481      68.8513      0.00000
    482      69.0166      0.00000
    483      69.1307      0.00000
    484      69.1656      0.00000
    485      69.4931      0.00000
    486      69.7590      0.00000
    487      69.9842      0.00000
    488      70.0763      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
 -7.261   0.015   0.008  -0.027  -0.006  -7.485   0.015   0.008
  0.015  -7.223  -0.007  -0.011   0.017   0.015  -7.448  -0.007
  0.008  -0.007  -7.251  -0.003   0.017   0.008  -0.007  -7.476
 -0.027  -0.011  -0.003  -7.259   0.008  -0.027  -0.011  -0.003
 -0.006   0.017   0.017   0.008  -7.271  -0.006   0.017   0.017
 -7.485   0.015   0.008  -0.027  -0.006  -7.700   0.014   0.008
  0.015  -7.448  -0.007  -0.011   0.017   0.014  -7.663  -0.007
  0.008  -0.007  -7.476  -0.003   0.017   0.008  -0.007  -7.691
 -0.027  -0.011  -0.003  -7.484   0.007  -0.027  -0.011  -0.003
 -0.006   0.017   0.017   0.007  -7.495  -0.006   0.016   0.016
  0.008   0.014  -0.011  -0.008   0.014   0.008   0.014  -0.011
  0.016   0.029  -0.022  -0.017   0.029   0.016   0.029  -0.022
 -0.009   0.006   0.013  -0.005   0.020  -0.009   0.006   0.013
 -0.005  -0.019   0.011  -0.005   0.002  -0.005  -0.020   0.012
 -0.021  -0.005   0.010   0.009  -0.014  -0.022  -0.005   0.010
 -0.011   0.009   0.018  -0.006   0.028  -0.011   0.009   0.018
 -0.006  -0.027   0.017  -0.006   0.002  -0.006  -0.027   0.017
 -0.030  -0.006   0.013   0.014  -0.016  -0.030  -0.006   0.013
 total augmentation occupancy for first ion, spin component:           1
  2.571  -0.404  -0.255   0.152  -0.327  -3.671   0.507   0.298  -0.220   0.366  -0.217  -0.002   0.038  -0.010   0.079   0.000
 -0.404   1.525  -0.021   0.308   0.168   0.483  -2.417   0.032  -0.398  -0.161   0.128  -0.012  -0.093   0.061   0.008   0.010
 -0.255  -0.021   1.652  -0.327  -0.135   0.303   0.027  -2.458   0.395   0.270   0.211   0.004  -0.068  -0.028   0.036   0.004
  0.152   0.308  -0.327   2.173   0.148  -0.211  -0.409   0.375  -3.268  -0.129   0.113   0.006   0.000   0.082  -0.002   0.003
 -0.327   0.168  -0.135   0.148   2.071   0.374  -0.176   0.271  -0.134  -3.213  -0.024  -0.022  -0.089  -0.000  -0.080   0.005
 -3.671   0.483   0.303  -0.211   0.374   5.676  -0.474  -0.412   0.085  -0.439   0.303   0.014  -0.004  -0.021  -0.102  -0.007
  0.507  -2.417   0.027  -0.409  -0.176  -0.474   4.337  -0.012   0.455   0.115  -0.076   0.029   0.139  -0.093  -0.031  -0.015
  0.298   0.032  -2.458   0.375   0.271  -0.412  -0.012   4.069  -0.488  -0.452  -0.318  -0.013   0.037   0.007  -0.074   0.002
 -0.220  -0.398   0.395  -3.268  -0.134   0.085   0.455  -0.488   5.284   0.019  -0.161  -0.019  -0.028  -0.078   0.020  -0.003
  0.366  -0.161   0.270  -0.129  -3.213  -0.439   0.115  -0.452   0.019   5.290   0.114   0.040   0.105  -0.035   0.079  -0.002
 -0.217   0.128   0.211   0.113  -0.024   0.303  -0.076  -0.318  -0.161   0.114   2.023  -0.076  -0.070   0.053   0.024   0.004
 -0.002  -0.012   0.004   0.006  -0.022   0.014   0.029  -0.013  -0.019   0.040  -0.076   0.005   0.006  -0.003   0.001  -0.000
  0.038  -0.093  -0.068   0.000  -0.089  -0.004   0.139   0.037  -0.028   0.105  -0.070   0.006   0.305   0.009   0.003  -0.033
 -0.010   0.061  -0.028   0.082  -0.000  -0.021  -0.093   0.007  -0.078  -0.035   0.053  -0.003   0.009   0.267  -0.009  -0.001
  0.079   0.008   0.036  -0.002  -0.080  -0.102  -0.031  -0.074   0.020   0.079   0.024   0.001   0.003  -0.009   0.334   0.001
  0.000   0.010   0.004   0.003   0.005  -0.007  -0.015   0.002  -0.003  -0.002   0.004  -0.000  -0.033  -0.001   0.001   0.004
  0.003  -0.003   0.002  -0.007  -0.001  -0.003   0.002   0.003   0.006   0.005  -0.005   0.000  -0.001  -0.030  -0.000   0.000
 -0.002   0.001  -0.009  -0.002   0.017  -0.001  -0.001   0.017   0.003  -0.022  -0.005  -0.000   0.000   0.000  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.599E+01 -.525E+02 -.221E+02   -.494E+01 0.536E+02 0.218E+02   -.643E+00 0.123E+01 -.122E+01   -.995E-03 0.281E-02 -.167E-02
   -.399E+02 -.105E+02 -.796E+01   0.392E+02 0.117E+02 0.692E+01   -.521E+00 0.582E-01 0.332E+00   0.382E-02 -.402E-02 -.125E-02
   -.233E+02 0.220E+00 -.183E+02   0.218E+02 0.727E+00 0.179E+02   0.104E+01 -.131E+01 0.147E+01   0.554E-02 0.285E-02 -.770E-03
   0.690E+02 -.130E+02 0.104E+02   -.689E+02 0.121E+02 -.998E+01   -.107E+01 -.438E+00 0.162E+01   -.547E-02 -.125E-02 0.145E-02
   0.675E+01 0.841E+02 -.725E+02   -.653E+01 -.838E+02 0.714E+02   0.199E+00 0.260E+00 0.402E+00   -.169E-01 -.164E-01 -.119E-02
   0.345E+02 -.124E+03 0.931E+02   -.353E+02 0.126E+03 -.931E+02   -.109E+01 -.123E+01 -.791E+00   -.127E-01 0.132E-01 0.203E-02
   -.766E+02 0.547E+02 -.133E+01   0.759E+02 -.564E+02 0.292E+00   -.438E+00 -.660E+00 -.848E+00   0.860E-02 0.927E-02 0.651E-02
   0.861E+02 0.256E+02 0.186E+02   -.854E+02 -.264E+02 -.145E+02   0.799E+00 0.945E+00 -.799E+00   -.610E-02 0.524E-02 -.154E-02
   0.571E+01 0.651E+02 -.319E+02   -.481E+01 -.653E+02 0.326E+02   -.599E+00 -.104E+01 -.150E+01   0.359E-02 -.723E-02 -.200E-02
   -.222E+02 0.114E+02 0.390E+02   0.220E+02 -.109E+02 -.391E+02   -.498E+00 -.182E+00 0.237E+00   -.242E-02 -.802E-02 0.743E-03
   0.327E+02 0.923E+01 -.769E+00   -.318E+02 -.911E+01 0.135E+01   0.204E+00 -.105E+01 -.388E+00   -.289E-02 -.331E-02 0.100E-02
   -.643E+02 -.503E+02 0.260E+02   0.644E+02 0.503E+02 -.258E+02   0.217E+01 -.538E+00 0.483E-01   0.572E-02 0.386E-02 0.422E-02
   0.701E+01 0.687E+02 0.266E+02   -.622E+01 -.690E+02 -.273E+02   -.271E-01 0.331E+00 0.132E+00   0.422E-02 -.405E-02 -.401E-02
   0.340E+02 -.450E+02 -.544E+02   -.354E+02 0.455E+02 0.538E+02   -.204E-01 0.109E+01 0.112E+00   -.643E-02 0.683E-02 -.345E-02
   0.168E+02 0.483E+02 0.166E+02   -.179E+02 -.498E+02 -.162E+02   0.626E+00 -.162E+00 -.189E+01   -.509E-02 0.341E-02 0.212E-02
   -.732E+02 -.692E+02 -.208E+02   0.739E+02 0.705E+02 0.200E+02   0.793E+00 0.622E-01 0.293E+01   0.108E-01 0.377E-02 -.277E-02
 -----------------------------------------------------------------------------------------------
   -.914E+00 0.263E+01 0.163E+00   0.995E-13 0.284E-13 0.604E-13   0.925E+00 -.263E+01 -.151E+00   -.167E-01 0.698E-02 -.574E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17124      2.30422      1.13650         0.412178      2.247020     -1.548579
      5.12170      4.84751      1.87057        -1.219131      1.226893     -0.707481
      5.37203      1.81627      1.62529        -0.400389     -0.361952      1.022389
      1.75693      4.41973      5.24212        -0.977214     -1.389300      2.026479
      3.41212      6.15052      0.08520         0.403027      0.549504     -0.784710
      3.70836      3.02185      3.74738        -1.850204      1.251568     -0.754465
      5.45889      1.50648      5.27891        -1.128544     -2.328699     -1.881898
      1.94472      1.21704      4.71234         1.500537      0.083059      3.296741
      0.48854      6.35290      0.24703         0.305069     -1.301773     -0.877213
      4.35117      5.63853      4.14828        -0.703778      0.285000      0.203246
      1.93590      4.79707      2.21618         1.066731     -0.925729      0.189582
      6.35395      3.44357      3.50912         2.284233     -0.530996      0.272750
      0.29654      0.26028      3.00145         0.763675      0.048506     -0.590217
      3.36822      2.94132      0.28321        -1.431075      1.552278     -0.515141
      3.11254      0.93623      2.34800        -0.499916     -1.705805     -1.430698
      5.49897      3.97457      6.02509         1.468819      1.301105      2.090395
 -----------------------------------------------------------------------------------
    total drift:                               -0.005981      0.000679      0.011181


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.16859560 eV

  energy  without entropy=     -175.18809421  energy(sigma->0) =     -175.17509513
 
 d Force = 0.3806357E-01[ 0.291E-01, 0.470E-01]  d Energy = 0.3808237E-01-0.188E-04
 d Force =-0.1640660E+01[-0.175E+01,-0.154E+01]  d Ewald  =-0.1640634E+01-0.257E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9903

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.168596  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.229684 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.32: real time    0.33
 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=-0.988
     LOOP+:  cpu time    4.04: real time    4.06


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.30: 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    1.35: real time    1.35

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.4624700E-01  ( 0.2611536E-05)
 number of electron     112.0000025 magnetization 
 augmentation part       25.2105805 magnetization 

 Broyden mixing:
  rms(total) = 0.46930E-02    rms(broyden)= 0.46892E-02
  rms(prec ) = 0.84143E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6529.41028163
  -Hartree energ DENC   =      -952.30591700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10324609
  PAW double counting   =     15259.18410905   -14406.79343408
  entropy T*S    EENTRO =         0.01852294
  eigenvalues    EBANDS =      -255.13572834
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.21484469 eV

  energy without entropy =     -175.23336762  energy(sigma->0) =     -175.22101900


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1442148E-03  (-0.1870357E-03)
 number of electron     112.0000025 magnetization 
 augmentation part       25.2102715 magnetization 

 Broyden mixing:
  rms(total) = 0.42396E-02    rms(broyden)= 0.42348E-02
  rms(prec ) = 0.10414E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5726
  0.5726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6529.41028163
  -Hartree energ DENC   =      -952.25818494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10514982
  PAW double counting   =     15259.72660350   -14407.33837356
  entropy T*S    EENTRO =         0.01895397
  eigenvalues    EBANDS =      -255.17968688
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.21498890 eV

  energy without entropy =     -175.23394287  energy(sigma->0) =     -175.22130689


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




----------------------------------------- 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  :   733
 total energy-change (2. order) : 0.4069941E-04  (-0.3685488E-05)
 number of electron     112.0000025 magnetization 
 augmentation part       25.2102715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6529.41028163
  -Hartree energ DENC   =      -952.29314615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10367670
  PAW double counting   =     15260.04744902   -14407.65729749
  entropy T*S    EENTRO =         0.01873359
  eigenvalues    EBANDS =      -255.14785931
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.21494820 eV

  energy without entropy =     -175.23368179  energy(sigma->0) =     -175.22119273


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




 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 -36.6418       2 -36.5785       3 -36.5889       4 -36.4828       5 -33.8891
       6 -34.0858       7 -33.8082       8 -33.6676       9 -34.9995      10 -34.2613
      11 -35.0938      12 -34.4835      13 -38.6586      14 -38.9630      15 -38.4718
      16 -38.3993
 
 
 
 E-fermi :   6.5987     XC(G=0): -12.6528     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7496      2.00000
      2     -24.6542      2.00000
      3     -24.5036      2.00000
      4     -24.4223      2.00000
      5     -24.3361      2.00000
      6     -24.2965      2.00000
      7     -24.1912      2.00000
      8     -24.0795      2.00000
      9     -24.0557      2.00000
     10     -23.9796      2.00000
     11     -23.8676      2.00000
     12     -23.7292      2.00000
     13      -1.3676      2.00000
     14       1.2906      2.00000
     15       1.3052      2.00000
     16       1.4108      2.00000
     17       1.7215      2.00000
     18       1.7671      2.00000
     19       1.9303      2.00000
     20       2.0970      2.00000
     21       2.1871      2.00000
     22       2.2642      2.00000
     23       2.2753      2.00000
     24       2.6103      2.00000
     25       2.6889      2.00000
     26       2.8682      2.00000
     27       2.9437      2.00000
     28       3.1343      2.00000
     29       3.2140      2.00000
     30       3.3462      2.00000
     31       3.4543      2.00000
     32       3.5843      2.00000
     33       3.6432      2.00000
     34       3.7306      2.00000
     35       3.8241      2.00000
     36       3.9026      2.00000
     37       4.0229      2.00000
     38       4.1606      2.00000
     39       4.2931      2.00000
     40       4.3478      2.00000
     41       4.5170      2.00000
     42       4.5798      2.00000
     43       4.6616      2.00000
     44       4.8471      2.00000
     45       4.9750      2.00000
     46       5.1338      2.00000
     47       5.1607      2.00000
     48       5.3069      2.00000
     49       5.4525      2.00000
     50       5.6079      2.00000
     51       5.7618      2.00000
     52       5.8306      2.00000
     53       5.8896      2.00000
     54       6.1223      2.00000
     55       6.2885      2.00000
     56       6.5105      2.05484
     57       6.6868     -0.05458
     58       6.8522     -0.00026
     59       6.9852     -0.00000
     60       7.2349     -0.00000
     61       7.3671     -0.00000
     62       7.4199     -0.00000
     63       7.5446     -0.00000
     64       7.6475     -0.00000
     65       7.7694     -0.00000
     66       7.9285     -0.00000
     67       8.1142     -0.00000
     68       8.1523     -0.00000
     69       8.2490     -0.00000
     70       8.4584     -0.00000
     71       8.5703     -0.00000
     72       8.6784     -0.00000
     73       8.7730     -0.00000
     74       8.8154     -0.00000
     75       9.0483      0.00000
     76       9.1414      0.00000
     77       9.3269      0.00000
     78       9.3368      0.00000
     79       9.5680      0.00000
     80       9.6513      0.00000
     81       9.6634      0.00000
     82       9.8332      0.00000
     83      10.0145      0.00000
     84      10.0264      0.00000
     85      10.2467      0.00000
     86      10.3548      0.00000
     87      10.4180      0.00000
     88      10.4804      0.00000
     89      10.6023      0.00000
     90      10.7529      0.00000
     91      10.9393      0.00000
     92      10.9442      0.00000
     93      11.0537      0.00000
     94      11.1477      0.00000
     95      11.3435      0.00000
     96      11.4545      0.00000
     97      11.5713      0.00000
     98      11.6096      0.00000
     99      11.8530      0.00000
    100      11.9819      0.00000
    101      12.1162      0.00000
    102      12.3917      0.00000
    103      12.7559      0.00000
    104      13.0354      0.00000
    105      13.8221      0.00000
    106      14.8355      0.00000
    107      14.9268      0.00000
    108      15.9522      0.00000
    109      16.2087      0.00000
    110      16.5186      0.00000
    111      16.6301      0.00000
    112      16.7223      0.00000
    113      17.0368      0.00000
    114      17.3683      0.00000
    115      17.5732      0.00000
    116      17.8234      0.00000
    117      18.0506      0.00000
    118      18.5930      0.00000
    119      18.8039      0.00000
    120      18.8453      0.00000
    121      19.1051      0.00000
    122      19.5050      0.00000
    123      19.9229      0.00000
    124      19.9471      0.00000
    125      20.0003      0.00000
    126      20.1650      0.00000
    127      20.4631      0.00000
    128      20.5723      0.00000
    129      20.7428      0.00000
    130      20.7670      0.00000
    131      20.9741      0.00000
    132      21.4276      0.00000
    133      21.5355      0.00000
    134      21.6033      0.00000
    135      21.8047      0.00000
    136      21.9777      0.00000
    137      22.1188      0.00000
    138      22.2941      0.00000
    139      22.5416      0.00000
    140      22.7317      0.00000
    141      22.8210      0.00000
    142      23.1176      0.00000
    143      23.2240      0.00000
    144      23.3531      0.00000
    145      23.6098      0.00000
    146      23.6548      0.00000
    147      23.9710      0.00000
    148      24.1716      0.00000
    149      24.2877      0.00000
    150      24.3604      0.00000
    151      24.6527      0.00000
    152      24.7424      0.00000
    153      24.8439      0.00000
    154      25.0909      0.00000
    155      25.1289      0.00000
    156      25.5176      0.00000
    157      25.6573      0.00000
    158      25.7794      0.00000
    159      25.9317      0.00000
    160      26.0265      0.00000
    161      26.3605      0.00000
    162      26.4026      0.00000
    163      26.6931      0.00000
    164      26.9297      0.00000
    165      27.2756      0.00000
    166      27.4469      0.00000
    167      27.6883      0.00000
    168      27.7785      0.00000
    169      27.9468      0.00000
    170      27.9684      0.00000
    171      28.3877      0.00000
    172      28.6433      0.00000
    173      28.7497      0.00000
    174      28.9967      0.00000
    175      29.1687      0.00000
    176      29.2705      0.00000
    177      29.4897      0.00000
    178      29.7515      0.00000
    179      29.8610      0.00000
    180      30.0376      0.00000
    181      30.2712      0.00000
    182      30.4773      0.00000
    183      30.4892      0.00000
    184      30.7377      0.00000
    185      31.0003      0.00000
    186      31.3842      0.00000
    187      31.4716      0.00000
    188      31.8490      0.00000
    189      32.1113      0.00000
    190      32.1878      0.00000
    191      32.4294      0.00000
    192      32.5367      0.00000
    193      32.6341      0.00000
    194      32.8336      0.00000
    195      33.0263      0.00000
    196      33.1376      0.00000
    197      33.5050      0.00000
    198      33.5564      0.00000
    199      33.6933      0.00000
    200      33.7297      0.00000
    201      33.9419      0.00000
    202      34.0483      0.00000
    203      34.0738      0.00000
    204      34.1644      0.00000
    205      34.2651      0.00000
    206      34.3648      0.00000
    207      34.4341      0.00000
    208      34.5265      0.00000
    209      34.6755      0.00000
    210      34.8372      0.00000
    211      35.0008      0.00000
    212      35.1236      0.00000
    213      35.2516      0.00000
    214      35.3546      0.00000
    215      35.5922      0.00000
    216      35.8041      0.00000
    217      35.9738      0.00000
    218      36.2116      0.00000
    219      36.4266      0.00000
    220      36.4758      0.00000
    221      36.5906      0.00000
    222      36.6805      0.00000
    223      36.8050      0.00000
    224      37.0803      0.00000
    225      37.1583      0.00000
    226      37.4659      0.00000
    227      37.5638      0.00000
    228      37.7188      0.00000
    229      37.9442      0.00000
    230      37.9927      0.00000
    231      38.3614      0.00000
    232      38.4929      0.00000
    233      38.5138      0.00000
    234      38.6773      0.00000
    235      38.7621      0.00000
    236      38.9310      0.00000
    237      38.9478      0.00000
    238      39.0806      0.00000
    239      39.1121      0.00000
    240      39.3794      0.00000
    241      39.5007      0.00000
    242      39.5542      0.00000
    243      39.7281      0.00000
    244      39.9619      0.00000
    245      40.0211      0.00000
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    250      40.7418      0.00000
    251      40.8170      0.00000
    252      40.9335      0.00000
    253      41.0970      0.00000
    254      41.2810      0.00000
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    256      41.4392      0.00000
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    280      42.2144      0.00000
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    283      42.3400      0.00000
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    289      42.6697      0.00000
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    300      44.1890      0.00000
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    482      69.0350      0.00000
    483      69.1353      0.00000
    484      69.2054      0.00000
    485      69.5238      0.00000
    486      69.7890      0.00000
    487      70.0602      0.00000
    488      70.1552      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
 -7.261   0.015   0.009  -0.027  -0.006  -7.486   0.015   0.009
  0.015  -7.223  -0.007  -0.012   0.017   0.015  -7.448  -0.007
  0.009  -0.007  -7.252  -0.002   0.017   0.009  -0.007  -7.477
 -0.027  -0.012  -0.002  -7.260   0.008  -0.027  -0.012  -0.002
 -0.006   0.017   0.017   0.008  -7.271  -0.006   0.017   0.017
 -7.486   0.015   0.009  -0.027  -0.006  -7.701   0.015   0.009
  0.015  -7.448  -0.007  -0.012   0.017   0.015  -7.663  -0.007
  0.009  -0.007  -7.477  -0.002   0.017   0.009  -0.007  -7.692
 -0.027  -0.012  -0.002  -7.485   0.008  -0.027  -0.012  -0.002
 -0.006   0.017   0.017   0.008  -7.496  -0.006   0.016   0.017
  0.009   0.014  -0.011  -0.009   0.015   0.009   0.014  -0.011
  0.017   0.029  -0.022  -0.018   0.029   0.018   0.029  -0.023
 -0.013   0.007   0.013  -0.005   0.021  -0.013   0.007   0.013
 -0.005  -0.020   0.013  -0.009   0.002  -0.005  -0.020   0.013
 -0.022  -0.005   0.013   0.012  -0.019  -0.023  -0.005   0.013
 -0.016   0.011   0.019  -0.005   0.029  -0.016   0.011   0.019
 -0.005  -0.028   0.018  -0.011   0.003  -0.005  -0.028   0.019
 -0.031  -0.005   0.016   0.017  -0.024  -0.031  -0.005   0.017
 total augmentation occupancy for first ion, spin component:           1
  2.567  -0.409  -0.255   0.152  -0.323  -3.665   0.515   0.297  -0.219   0.363  -0.219  -0.002   0.042  -0.009   0.074   0.001
 -0.409   1.522  -0.022   0.304   0.167   0.492  -2.411   0.034  -0.393  -0.159   0.127  -0.011  -0.093   0.061   0.011   0.010
 -0.255  -0.022   1.649  -0.332  -0.130   0.302   0.030  -2.450   0.401   0.265   0.207   0.004  -0.069  -0.032   0.037   0.004
  0.152   0.304  -0.332   2.169   0.141  -0.210  -0.405   0.382  -3.264  -0.121   0.121   0.006   0.001   0.087   0.003   0.003
 -0.323   0.167  -0.130   0.141   2.058   0.371  -0.174   0.266  -0.125  -3.194  -0.020  -0.023  -0.093   0.000  -0.078   0.005
 -3.665   0.492   0.302  -0.210   0.371   5.666  -0.484  -0.408   0.084  -0.437   0.299   0.016  -0.011  -0.023  -0.098  -0.008
  0.515  -2.411   0.030  -0.405  -0.174  -0.484   4.331  -0.013   0.449   0.112  -0.076   0.029   0.139  -0.093  -0.032  -0.015
  0.297   0.034  -2.450   0.382   0.266  -0.408  -0.013   4.056  -0.496  -0.446  -0.312  -0.013   0.036   0.011  -0.074   0.002
 -0.219  -0.393   0.401  -3.264  -0.125   0.084   0.449  -0.496   5.281   0.011  -0.165  -0.020  -0.030  -0.085   0.016  -0.002
  0.363  -0.159   0.265  -0.121  -3.194  -0.437   0.112  -0.446   0.011   5.265   0.112   0.041   0.108  -0.038   0.077  -0.003
 -0.219   0.127   0.207   0.121  -0.020   0.299  -0.076  -0.312  -0.165   0.112   2.019  -0.076  -0.070   0.052   0.021   0.004
 -0.002  -0.011   0.004   0.006  -0.023   0.016   0.029  -0.013  -0.020   0.041  -0.076   0.006   0.006  -0.003   0.000  -0.000
  0.042  -0.093  -0.069   0.001  -0.093  -0.011   0.139   0.036  -0.030   0.108  -0.070   0.006   0.305   0.009   0.002  -0.033
 -0.009   0.061  -0.032   0.087   0.000  -0.023  -0.093   0.011  -0.085  -0.038   0.052  -0.003   0.009   0.266  -0.009  -0.001
  0.074   0.011   0.037   0.003  -0.078  -0.098  -0.032  -0.074   0.016   0.077   0.021   0.000   0.002  -0.009   0.332   0.001
  0.001   0.010   0.004   0.003   0.005  -0.008  -0.015   0.002  -0.002  -0.003   0.004  -0.000  -0.033  -0.001   0.001   0.004
  0.003  -0.003   0.002  -0.007  -0.001  -0.002   0.002   0.002   0.005   0.007  -0.005   0.000  -0.001  -0.030  -0.000   0.000
 -0.001   0.000  -0.010  -0.003   0.019  -0.003  -0.001   0.019   0.006  -0.026  -0.006  -0.000   0.000   0.000  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.448E+01 -.528E+02 -.223E+02   -.319E+01 0.538E+02 0.219E+02   -.672E+00 0.121E+01 -.115E+01   0.468E-02 -.727E-02 -.305E-02
   -.397E+02 -.110E+02 -.569E+01   0.390E+02 0.121E+02 0.447E+01   -.460E+00 0.923E-01 0.314E+00   -.233E-03 0.436E-02 -.593E-02
   -.222E+02 0.459E+00 -.166E+02   0.205E+02 0.432E+00 0.161E+02   0.112E+01 -.136E+01 0.139E+01   -.325E-02 -.662E-02 -.323E-02
   0.703E+02 -.128E+02 0.108E+02   -.703E+02 0.119E+02 -.103E+02   -.103E+01 -.434E+00 0.158E+01   0.371E-03 0.443E-02 0.236E-02
   0.483E+01 0.857E+02 -.752E+02   -.452E+01 -.855E+02 0.742E+02   0.234E+00 0.245E+00 0.375E+00   -.145E-01 0.677E-02 -.279E-02
   0.366E+02 -.123E+03 0.947E+02   -.375E+02 0.125E+03 -.948E+02   -.103E+01 -.113E+01 -.771E+00   -.117E-01 -.123E-01 0.103E-01
   -.792E+02 0.546E+02 -.275E+01   0.786E+02 -.562E+02 0.181E+01   -.449E+00 -.699E+00 -.894E+00   0.271E-02 -.341E-02 0.608E-02
   0.887E+02 0.238E+02 0.212E+02   -.880E+02 -.246E+02 -.172E+02   0.722E+00 0.918E+00 -.766E+00   0.461E-03 -.921E-02 -.187E-02
   0.712E+01 0.648E+02 -.322E+02   -.622E+01 -.650E+02 0.328E+02   -.656E+00 -.940E+00 -.148E+01   0.567E-02 0.157E-02 -.444E-02
   -.227E+02 0.118E+02 0.389E+02   0.224E+02 -.113E+02 -.389E+02   -.494E+00 -.249E+00 0.228E+00   -.444E-02 0.412E-02 0.519E-02
   0.333E+02 0.100E+02 -.106E+01   -.325E+02 -.985E+01 0.163E+01   0.951E-01 -.109E+01 -.325E+00   0.543E-03 0.528E-02 -.427E-03
   -.658E+02 -.506E+02 0.253E+02   0.659E+02 0.507E+02 -.251E+02   0.216E+01 -.430E+00 0.749E-01   0.408E-02 -.253E-02 0.604E-02
   0.574E+01 0.688E+02 0.264E+02   -.486E+01 -.692E+02 -.272E+02   0.192E-03 0.282E+00 0.183E+00   0.914E-02 0.322E-02 0.297E-02
   0.344E+02 -.450E+02 -.567E+02   -.359E+02 0.454E+02 0.562E+02   -.110E-01 0.107E+01 0.230E+00   -.432E-02 -.272E-02 -.443E-02
   0.167E+02 0.467E+02 0.165E+02   -.178E+02 -.481E+02 -.160E+02   0.638E+00 -.147E-01 -.191E+01   -.477E-02 -.201E-03 0.169E-03
   -.737E+02 -.694E+02 -.213E+02   0.744E+02 0.705E+02 0.206E+02   0.742E+00 0.587E-01 0.296E+01   0.201E-02 -.423E-03 -.404E-02
 -----------------------------------------------------------------------------------------------
   -.911E+00 0.248E+01 -.337E-01   0.000E+00 -.142E-13 0.355E-14   0.916E+00 -.246E+01 0.410E-01   -.135E-01 -.150E-01 0.288E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16829      2.29996      1.13451         0.629260      2.262008     -1.575251
      5.11609      4.85123      1.88194        -1.183326      1.254134     -0.917717
      5.37935      1.82364      1.63400        -0.524655     -0.470064      0.862932
      1.76365      4.41349      5.24545        -1.004305     -1.375753      1.987149
      3.40555      6.15893      0.08093         0.527049      0.447632     -0.717554
      3.71201      3.02582      3.74700        -1.912812      1.142931     -0.799996
      5.45349      1.50764      5.28072        -1.062078     -2.331054     -1.824491
      1.94782      1.21306      4.71435         1.407494      0.124637      3.158686
      0.49069      6.34735      0.24479         0.247552     -1.129949     -0.890094
      4.34712      5.64076      4.15160        -0.713189      0.257828      0.189082
      1.93774      4.79837      2.21230         0.978074     -0.924670      0.249014
      6.35286      3.43930      3.50491         2.284819     -0.427971      0.373630
      0.28777      0.26035      3.00466         0.891130     -0.055337     -0.546305
      3.37504      2.94484      0.27428        -1.528358      1.464138     -0.319655
      3.11117      0.92864      2.34851        -0.473345     -1.480979     -1.408582
      5.50318      3.97967      6.02643         1.427875      1.242468      2.189346
 -----------------------------------------------------------------------------------
    total drift:                               -0.008815      0.000000      0.010196


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.21494820 eV

  energy  without entropy=     -175.23368179  energy(sigma->0) =     -175.22119273
 
 d Force = 0.4632232E-01[ 0.371E-01, 0.555E-01]  d Energy = 0.4635261E-01-0.303E-04
 d Force =-0.1657872E+01[-0.177E+01,-0.155E+01]  d Ewald  =-0.1657824E+01-0.482E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9882

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.214948  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.276036 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.31: 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= 1.976 BETA=-0.983
     LOOP+:  cpu time    3.40: real time    3.42


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.33: 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  :  1520
 total energy-change (2. order) :-0.5321644E-01  ( 0.1419648E-04)
 number of electron     112.0000038 magnetization 
 augmentation part       25.2106360 magnetization 

 Broyden mixing:
  rms(total) = 0.21716E-02    rms(broyden)= 0.21664E-02
  rms(prec ) = 0.43251E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6527.73407558
  -Hartree energ DENC   =      -953.97757325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10533854
  PAW double counting   =     15263.37890722   -14411.00077832
  entropy T*S    EENTRO =         0.01855148
  eigenvalues    EBANDS =      -255.17902881
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.26820535 eV

  energy without entropy =     -175.28675683  energy(sigma->0) =     -175.27438918


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




----------------------------------------- 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    0.39: 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  :   975
 total energy-change (2. order) :-0.6196661E-04  (-0.1162714E-03)
 number of electron     112.0000038 magnetization 
 augmentation part       25.2107579 magnetization 

 Broyden mixing:
  rms(total) = 0.24615E-02    rms(broyden)= 0.24570E-02
  rms(prec ) = 0.58455E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4447
  0.4447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6527.73407558
  -Hartree energ DENC   =      -954.01678239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10390726
  PAW double counting   =     15263.65912238   -14411.27970657
  entropy T*S    EENTRO =         0.01840993
  eigenvalues    EBANDS =      -255.14245829
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.26826731 eV

  energy without entropy =     -175.28667725  energy(sigma->0) =     -175.27440396


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




----------------------------------------- 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  :   724
 total energy-change (2. order) : 0.1164689E-04  (-0.2898062E-05)
 number of electron     112.0000038 magnetization 
 augmentation part       25.2107579 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6527.73407558
  -Hartree energ DENC   =      -953.99805697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10464195
  PAW double counting   =     15263.65865609   -14411.27995304
  entropy T*S    EENTRO =         0.01851024
  eigenvalues    EBANDS =      -255.15982491
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.26825567 eV

  energy without entropy =     -175.28676590  energy(sigma->0) =     -175.27442575


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




 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 -36.6424       2 -36.5776       3 -36.5843       4 -36.4874       5 -33.8771
       6 -34.0830       7 -33.8146       8 -33.6659       9 -35.0026      10 -34.2510
      11 -35.1008      12 -34.4800      13 -38.6707      14 -38.9701      15 -38.4706
      16 -38.3967
 
 
 
 E-fermi :   6.6032     XC(G=0): -12.6527     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7452      2.00000
      2     -24.6525      2.00000
      3     -24.5010      2.00000
      4     -24.4275      2.00000
      5     -24.3343      2.00000
      6     -24.2914      2.00000
      7     -24.1958      2.00000
      8     -24.0761      2.00000
      9     -24.0521      2.00000
     10     -23.9778      2.00000
     11     -23.8701      2.00000
     12     -23.7170      2.00000
     13      -1.3674      2.00000
     14       1.2929      2.00000
     15       1.3065      2.00000
     16       1.4089      2.00000
     17       1.7224      2.00000
     18       1.7597      2.00000
     19       1.9281      2.00000
     20       2.0935      2.00000
     21       2.1951      2.00000
     22       2.2578      2.00000
     23       2.2727      2.00000
     24       2.6115      2.00000
     25       2.6937      2.00000
     26       2.8731      2.00000
     27       2.9465      2.00000
     28       3.1435      2.00000
     29       3.2147      2.00000
     30       3.3474      2.00000
     31       3.4555      2.00000
     32       3.5756      2.00000
     33       3.6479      2.00000
     34       3.7349      2.00000
     35       3.8271      2.00000
     36       3.9015      2.00000
     37       4.0280      2.00000
     38       4.1544      2.00000
     39       4.3000      2.00000
     40       4.3444      2.00000
     41       4.5170      2.00000
     42       4.5781      2.00000
     43       4.6541      2.00000
     44       4.8408      2.00000
     45       4.9648      2.00000
     46       5.1246      2.00000
     47       5.1426      2.00000
     48       5.3199      2.00000
     49       5.4686      2.00000
     50       5.6005      2.00000
     51       5.7646      2.00000
     52       5.8121      2.00000
     53       5.8853      2.00000
     54       6.1143      2.00000
     55       6.2929      2.00000
     56       6.5155      2.05365
     57       6.6908     -0.05348
     58       6.8629     -0.00017
     59       6.9905     -0.00000
     60       7.2326     -0.00000
     61       7.3639     -0.00000
     62       7.4206     -0.00000
     63       7.5455     -0.00000
     64       7.6592     -0.00000
     65       7.7756     -0.00000
     66       7.9372     -0.00000
     67       8.1216     -0.00000
     68       8.1447     -0.00000
     69       8.2496     -0.00000
     70       8.4564     -0.00000
     71       8.5641     -0.00000
     72       8.6800     -0.00000
     73       8.7718     -0.00000
     74       8.8219     -0.00000
     75       9.0495      0.00000
     76       9.1466      0.00000
     77       9.3238      0.00000
     78       9.3481      0.00000
     79       9.5606      0.00000
     80       9.6555      0.00000
     81       9.6617      0.00000
     82       9.8378      0.00000
     83      10.0167      0.00000
     84      10.0357      0.00000
     85      10.2417      0.00000
     86      10.3509      0.00000
     87      10.4197      0.00000
     88      10.4912      0.00000
     89      10.6035      0.00000
     90      10.7515      0.00000
     91      10.9392      0.00000
     92      10.9418      0.00000
     93      11.0472      0.00000
     94      11.1379      0.00000
     95      11.3341      0.00000
     96      11.4659      0.00000
     97      11.5803      0.00000
     98      11.5960      0.00000
     99      11.8399      0.00000
    100      11.9911      0.00000
    101      12.1114      0.00000
    102      12.3831      0.00000
    103      12.7490      0.00000
    104      13.0376      0.00000
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    487      70.0746      0.00000
    488      70.2076      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
 -7.262   0.016   0.010  -0.027  -0.006  -7.487   0.016   0.010
  0.016  -7.223  -0.007  -0.013   0.017   0.016  -7.448  -0.007
  0.010  -0.007  -7.253  -0.002   0.018   0.010  -0.007  -7.478
 -0.027  -0.013  -0.002  -7.261   0.009  -0.027  -0.013  -0.002
 -0.006   0.017   0.018   0.009  -7.272  -0.006   0.017   0.017
 -7.487   0.016   0.010  -0.027  -0.006  -7.701   0.016   0.010
  0.016  -7.448  -0.007  -0.013   0.017   0.016  -7.663  -0.007
  0.010  -0.007  -7.478  -0.002   0.017   0.010  -0.007  -7.692
 -0.027  -0.013  -0.002  -7.486   0.009  -0.027  -0.013  -0.002
 -0.006   0.017   0.017   0.009  -7.496  -0.006   0.016   0.017
  0.009   0.014  -0.011  -0.010   0.015   0.010   0.014  -0.011
  0.018   0.029  -0.022  -0.020   0.029   0.019   0.029  -0.023
 -0.016   0.008   0.014  -0.004   0.021  -0.016   0.008   0.014
 -0.004  -0.020   0.014  -0.013   0.003  -0.004  -0.020   0.014
 -0.023  -0.004   0.016   0.014  -0.024  -0.023  -0.004   0.016
 -0.021   0.012   0.019  -0.005   0.029  -0.021   0.012   0.019
 -0.005  -0.028   0.020  -0.016   0.004  -0.005  -0.028   0.020
 -0.032  -0.005   0.020   0.020  -0.030  -0.032  -0.005   0.020
 total augmentation occupancy for first ion, spin component:           1
  2.560  -0.414  -0.255   0.151  -0.319  -3.653   0.523   0.297  -0.218   0.361  -0.221  -0.003   0.046  -0.007   0.069   0.001
 -0.414   1.516  -0.024   0.300   0.167   0.500  -2.402   0.037  -0.388  -0.156   0.127  -0.011  -0.093   0.062   0.012   0.009
 -0.255  -0.024   1.642  -0.338  -0.125   0.301   0.033  -2.438   0.409   0.259   0.203   0.004  -0.069  -0.037   0.037   0.004
  0.151   0.300  -0.338   2.159   0.134  -0.209  -0.400   0.390  -3.255  -0.113   0.129   0.006   0.001   0.091   0.009   0.003
 -0.319   0.167  -0.125   0.134   2.040   0.369  -0.172   0.260  -0.116  -3.169  -0.015  -0.023  -0.097   0.001  -0.075   0.006
 -3.653   0.500   0.301  -0.209   0.369   5.649  -0.494  -0.404   0.084  -0.436   0.296   0.017  -0.018  -0.025  -0.094  -0.009
  0.523  -2.402   0.033  -0.400  -0.172  -0.494   4.321  -0.014   0.443   0.109  -0.076   0.029   0.139  -0.092  -0.033  -0.014
  0.297   0.037  -2.438   0.390   0.260  -0.404  -0.014   4.038  -0.506  -0.440  -0.305  -0.014   0.036   0.015  -0.073   0.002
 -0.218  -0.388   0.409  -3.255  -0.116   0.084   0.443  -0.506   5.272   0.003  -0.169  -0.021  -0.031  -0.091   0.011  -0.002
  0.361  -0.156   0.259  -0.113  -3.169  -0.436   0.109  -0.440   0.003   5.234   0.108   0.041   0.111  -0.039   0.076  -0.003
 -0.221   0.127   0.203   0.129  -0.015   0.296  -0.076  -0.305  -0.169   0.108   2.015  -0.076  -0.069   0.051   0.018   0.004
 -0.003  -0.011   0.004   0.006  -0.023   0.017   0.029  -0.014  -0.021   0.041  -0.076   0.006   0.006  -0.003   0.000  -0.000
  0.046  -0.093  -0.069   0.001  -0.097  -0.018   0.139   0.036  -0.031   0.111  -0.069   0.006   0.305   0.009   0.000  -0.033
 -0.007   0.062  -0.037   0.091   0.001  -0.025  -0.092   0.015  -0.091  -0.039   0.051  -0.003   0.009   0.264  -0.009  -0.001
  0.069   0.012   0.037   0.009  -0.075  -0.094  -0.033  -0.073   0.011   0.076   0.018   0.000   0.000  -0.009   0.331   0.001
  0.001   0.009   0.004   0.003   0.006  -0.009  -0.014   0.002  -0.002  -0.003   0.004  -0.000  -0.033  -0.001   0.001   0.004
  0.003  -0.003   0.002  -0.006  -0.002  -0.002   0.002   0.002   0.003   0.007  -0.004   0.000  -0.001  -0.030  -0.000   0.000
 -0.001  -0.000  -0.011  -0.005   0.020  -0.004  -0.000   0.020   0.009  -0.030  -0.007  -0.000   0.000   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.324E+01 -.529E+02 -.226E+02   -.172E+01 0.540E+02 0.221E+02   -.696E+00 0.117E+01 -.106E+01   -.136E-02 0.413E-03 -.209E-05
   -.397E+02 -.113E+02 -.359E+01   0.389E+02 0.124E+02 0.219E+01   -.390E+00 0.126E+00 0.288E+00   -.104E-03 0.272E-03 -.552E-03
   -.211E+02 0.625E+00 -.149E+02   0.193E+02 0.195E+00 0.143E+02   0.120E+01 -.139E+01 0.130E+01   -.318E-03 -.105E-02 -.312E-03
   0.717E+02 -.127E+02 0.112E+02   -.717E+02 0.118E+02 -.107E+02   -.989E+00 -.426E+00 0.153E+01   0.177E-03 0.184E-02 -.884E-03
   0.292E+01 0.874E+02 -.781E+02   -.254E+01 -.873E+02 0.771E+02   0.269E+00 0.229E+00 0.348E+00   0.973E-03 -.230E-02 -.327E-03
   0.384E+02 -.121E+03 0.963E+02   -.394E+02 0.124E+03 -.964E+02   -.965E+00 -.103E+01 -.753E+00   0.100E-02 0.362E-02 0.158E-02
   -.819E+02 0.542E+02 -.407E+01   0.814E+02 -.558E+02 0.325E+01   -.453E+00 -.741E+00 -.930E+00   -.172E-02 -.230E-02 -.116E-02
   0.916E+02 0.221E+02 0.240E+02   -.909E+02 -.228E+02 -.203E+02   0.645E+00 0.887E+00 -.722E+00   0.200E-02 -.498E-03 0.247E-03
   0.854E+01 0.644E+02 -.325E+02   -.764E+01 -.645E+02 0.330E+02   -.711E+00 -.839E+00 -.146E+01   -.109E-02 -.612E-03 -.278E-03
   -.232E+02 0.124E+02 0.389E+02   0.229E+02 -.118E+02 -.389E+02   -.489E+00 -.319E+00 0.219E+00   0.236E-03 -.777E-03 -.876E-03
   0.340E+02 0.107E+02 -.139E+01   -.331E+02 -.105E+02 0.195E+01   -.148E-01 -.112E+01 -.267E+00   0.932E-03 0.702E-03 0.802E-03
   -.671E+02 -.510E+02 0.247E+02   0.673E+02 0.510E+02 -.243E+02   0.213E+01 -.321E+00 0.107E+00   -.213E-02 0.106E-02 -.549E-03
   0.436E+01 0.689E+02 0.263E+02   -.337E+01 -.693E+02 -.270E+02   0.311E-01 0.234E+00 0.235E+00   -.154E-02 -.228E-02 -.341E-03
   0.346E+02 -.449E+02 -.590E+02   -.362E+02 0.452E+02 0.585E+02   0.145E-03 0.105E+01 0.344E+00   0.153E-02 0.158E-02 -.718E-03
   0.168E+02 0.450E+02 0.163E+02   -.179E+02 -.464E+02 -.158E+02   0.644E+00 0.130E+00 -.193E+01   0.790E-03 -.149E-02 0.121E-02
   -.740E+02 -.692E+02 -.217E+02   0.747E+02 0.703E+02 0.210E+02   0.686E+00 0.458E-01 0.299E+01   -.115E-02 0.355E-03 0.942E-03
 -----------------------------------------------------------------------------------------------
   -.913E+00 0.232E+01 -.231E+00   -.426E-13 0.000E+00 0.497E-13   0.904E+00 -.231E+01 0.237E+00   -.177E-02 -.146E-02 -.122E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16562      2.29666      1.13191         0.825646      2.253583     -1.587423
      5.11007      4.85541      1.89281        -1.129615      1.278206     -1.119240
      5.38637      1.83073      1.64296        -0.650653     -0.570213      0.688024
      1.76988      4.40677      5.24954        -1.030755     -1.354491      1.931469
      3.39928      6.16743      0.07641         0.655352      0.344214     -0.638172
      3.71481      3.03023      3.74628        -1.961860      1.027855     -0.844206
      5.44771      1.50780      5.28175        -0.987043     -2.303630     -1.753414
      1.95148      1.20918      4.71766         1.295571      0.167901      2.987897
      0.49286      6.34163      0.24238         0.188232     -0.957458     -0.896802
      4.34295      5.64303      4.15492        -0.722077      0.223140      0.179505
      1.93976      4.79945      2.20851         0.888922     -0.913862      0.298855
      6.35227      3.43499      3.50084         2.270377     -0.318338      0.483258
      0.27930      0.26041      3.00772         1.022975     -0.152155     -0.495251
      3.38146      2.94863      0.26540        -1.598981      1.374030     -0.127166
      3.10971      0.92083      2.34873        -0.457633     -1.260239     -1.374022
      5.50765      3.98497      6.02821         1.380395      1.163471      2.271826
 -----------------------------------------------------------------------------------
    total drift:                               -0.011148      0.002015      0.005137


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.26825567 eV

  energy  without entropy=     -175.28676590  energy(sigma->0) =     -175.27442575
 
 d Force = 0.5325030E-01[ 0.438E-01, 0.627E-01]  d Energy = 0.5330746E-01-0.572E-04
 d Force =-0.1676285E+01[-0.179E+01,-0.156E+01]  d Ewald  =-0.1676206E+01-0.787E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9865

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.268256  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.329344 eV

  maximum distance moved by ions :      0.20E-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= 1.972 BETA=-0.979
     LOOP+:  cpu time    3.44: real time    3.46


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: 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  :  1520
 total energy-change (2. order) :-0.5839132E-01  ( 0.1439279E-05)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2109146 magnetization 

 Broyden mixing:
  rms(total) = 0.22502E-02    rms(broyden)= 0.22451E-02
  rms(prec ) = 0.37490E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6526.03786912
  -Hartree energ DENC   =      -955.71897816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10626007
  PAW double counting   =     15268.02768930   -14415.65708237
  entropy T*S    EENTRO =         0.01881001
  eigenvalues    EBANDS =      -255.18409867
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.32665863 eV

  energy without entropy =     -175.34546864  energy(sigma->0) =     -175.33292863


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




----------------------------------------- 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    0.39: 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) :-0.1611079E-03  (-0.2154369E-03)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2105362 magnetization 

 Broyden mixing:
  rms(total) = 0.25419E-02    rms(broyden)= 0.25375E-02
  rms(prec ) = 0.48956E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4450
  0.4450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6526.03786912
  -Hartree energ DENC   =      -955.73963233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10544221
  PAW double counting   =     15268.04157096   -14415.67130085
  entropy T*S    EENTRO =         0.01872294
  eigenvalues    EBANDS =      -255.16399960
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.32681974 eV

  energy without entropy =     -175.34554268  energy(sigma->0) =     -175.33306072


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




----------------------------------------- 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    0.62: real time    0.62

 eigenvalue-minimisations  :   755
 total energy-change (2. order) : 0.8762750E-05  (-0.4284523E-05)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2105362 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6526.03786912
  -Hartree energ DENC   =      -955.72191899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10626354
  PAW double counting   =     15268.02686641   -14415.65733067
  entropy T*S    EENTRO =         0.01875062
  eigenvalues    EBANDS =      -255.18017616
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.32681098 eV

  energy without entropy =     -175.34556160  energy(sigma->0) =     -175.33306119


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




 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 -36.6425       2 -36.5785       3 -36.5798       4 -36.4915       5 -33.8632
       6 -34.0813       7 -33.8219       8 -33.6637       9 -35.0054      10 -34.2404
      11 -35.1068      12 -34.4771      13 -38.6832      14 -38.9767      15 -38.4696
      16 -38.3947
 
 
 
 E-fermi :   6.6084     XC(G=0): -12.6526     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7417      2.00000
      2     -24.6508      2.00000
      3     -24.4989      2.00000
      4     -24.4338      2.00000
      5     -24.3328      2.00000
      6     -24.2844      2.00000
      7     -24.2007      2.00000
      8     -24.0739      2.00000
      9     -24.0479      2.00000
     10     -23.9754      2.00000
     11     -23.8730      2.00000
     12     -23.7014      2.00000
     13      -1.3671      2.00000
     14       1.2937      2.00000
     15       1.3097      2.00000
     16       1.4077      2.00000
     17       1.7234      2.00000
     18       1.7527      2.00000
     19       1.9261      2.00000
     20       2.0894      2.00000
     21       2.2018      2.00000
     22       2.2527      2.00000
     23       2.2708      2.00000
     24       2.6127      2.00000
     25       2.6975      2.00000
     26       2.8761      2.00000
     27       2.9501      2.00000
     28       3.1520      2.00000
     29       3.2151      2.00000
     30       3.3483      2.00000
     31       3.4568      2.00000
     32       3.5665      2.00000
     33       3.6548      2.00000
     34       3.7396      2.00000
     35       3.8294      2.00000
     36       3.9012      2.00000
     37       4.0324      2.00000
     38       4.1485      2.00000
     39       4.3011      2.00000
     40       4.3456      2.00000
     41       4.5156      2.00000
     42       4.5776      2.00000
     43       4.6476      2.00000
     44       4.8347      2.00000
     45       4.9543      2.00000
     46       5.1148      2.00000
     47       5.1253      2.00000
     48       5.3317      2.00000
     49       5.4849      2.00000
     50       5.5919      2.00000
     51       5.7661      2.00000
     52       5.7935      2.00000
     53       5.8807      2.00000
     54       6.1050      2.00000
     55       6.2971      2.00000
     56       6.5200      2.05507
     57       6.6967     -0.05496
     58       6.8743     -0.00011
     59       6.9962     -0.00000
     60       7.2297     -0.00000
     61       7.3611     -0.00000
     62       7.4224     -0.00000
     63       7.5466     -0.00000
     64       7.6718     -0.00000
     65       7.7825     -0.00000
     66       7.9455     -0.00000
     67       8.1254     -0.00000
     68       8.1357     -0.00000
     69       8.2529     -0.00000
     70       8.4524     -0.00000
     71       8.5577     -0.00000
     72       8.6809     -0.00000
     73       8.7730     -0.00000
     74       8.8284     -0.00000
     75       9.0511      0.00000
     76       9.1511      0.00000
     77       9.3212      0.00000
     78       9.3590      0.00000
     79       9.5519      0.00000
     80       9.6576      0.00000
     81       9.6676      0.00000
     82       9.8422      0.00000
     83      10.0182      0.00000
     84      10.0443      0.00000
     85      10.2356      0.00000
     86      10.3469      0.00000
     87      10.4218      0.00000
     88      10.5026      0.00000
     89      10.6020      0.00000
     90      10.7505      0.00000
     91      10.9380      0.00000
     92      10.9414      0.00000
     93      11.0405      0.00000
     94      11.1262      0.00000
     95      11.3246      0.00000
     96      11.4787      0.00000
     97      11.5758      0.00000
     98      11.5980      0.00000
     99      11.8256      0.00000
    100      12.0007      0.00000
    101      12.1073      0.00000
    102      12.3752      0.00000
    103      12.7422      0.00000
    104      13.0407      0.00000
    105      13.8333      0.00000
    106      14.7898      0.00000
    107      14.9073      0.00000
    108      15.9269      0.00000
    109      16.2027      0.00000
    110      16.5228      0.00000
    111      16.6398      0.00000
    112      16.7314      0.00000
    113      17.0371      0.00000
    114      17.3884      0.00000
    115      17.5663      0.00000
    116      17.8095      0.00000
    117      18.0277      0.00000
    118      18.6080      0.00000
    119      18.8188      0.00000
    120      18.9300      0.00000
    121      19.1254      0.00000
    122      19.5107      0.00000
    123      19.9112      0.00000
    124      19.9339      0.00000
    125      19.9945      0.00000
    126      20.1599      0.00000
    127      20.4489      0.00000
    128      20.5847      0.00000
    129      20.7423      0.00000
    130      20.7895      0.00000
    131      20.9917      0.00000
    132      21.4288      0.00000
    133      21.5166      0.00000
    134      21.6276      0.00000
    135      21.7659      0.00000
    136      21.9560      0.00000
    137      22.1099      0.00000
    138      22.2771      0.00000
    139      22.5319      0.00000
    140      22.7286      0.00000
    141      22.8148      0.00000
    142      23.1414      0.00000
    143      23.2388      0.00000
    144      23.3491      0.00000
    145      23.6321      0.00000
    146      23.6412      0.00000
    147      23.9203      0.00000
    148      24.1666      0.00000
    149      24.2750      0.00000
    150      24.3392      0.00000
    151      24.6060      0.00000
    152      24.7575      0.00000
    153      24.8149      0.00000
    154      25.1093      0.00000
    155      25.1380      0.00000
    156      25.5055      0.00000
    157      25.6684      0.00000
    158      25.8131      0.00000
    159      25.9538      0.00000
    160      26.0008      0.00000
    161      26.3864      0.00000
    162      26.4380      0.00000
    163      26.7353      0.00000
    164      26.9593      0.00000
    165      27.2543      0.00000
    166      27.4908      0.00000
    167      27.6839      0.00000
    168      27.7805      0.00000
    169      27.9716      0.00000
    170      28.0081      0.00000
    171      28.4048      0.00000
    172      28.6339      0.00000
    173      28.7764      0.00000
    174      28.9752      0.00000
    175      29.1805      0.00000
    176      29.2286      0.00000
    177      29.4785      0.00000
    178      29.7191      0.00000
    179      29.8863      0.00000
    180      30.0274      0.00000
    181      30.2537      0.00000
    182      30.4586      0.00000
    183      30.5245      0.00000
    184      30.7119      0.00000
    185      31.0084      0.00000
    186      31.3805      0.00000
    187      31.4645      0.00000
    188      31.8432      0.00000
    189      32.0562      0.00000
    190      32.1977      0.00000
    191      32.4175      0.00000
    192      32.5792      0.00000
    193      32.6149      0.00000
    194      32.8728      0.00000
    195      33.0665      0.00000
    196      33.1764      0.00000
    197      33.5112      0.00000
    198      33.5714      0.00000
    199      33.6698      0.00000
    200      33.7242      0.00000
    201      33.9357      0.00000
    202      34.0252      0.00000
    203      34.0813      0.00000
    204      34.1744      0.00000
    205      34.2761      0.00000
    206      34.3648      0.00000
    207      34.4140      0.00000
    208      34.5172      0.00000
    209      34.6681      0.00000
    210      34.8530      0.00000
    211      35.0156      0.00000
    212      35.0793      0.00000
    213      35.2832      0.00000
    214      35.3324      0.00000
    215      35.6105      0.00000
    216      35.8190      0.00000
    217      35.9927      0.00000
    218      36.2199      0.00000
    219      36.4035      0.00000
    220      36.4568      0.00000
    221      36.5542      0.00000
    222      36.6905      0.00000
    223      36.8284      0.00000
    224      37.1224      0.00000
    225      37.1710      0.00000
    226      37.4542      0.00000
    227      37.5576      0.00000
    228      37.6778      0.00000
    229      37.8987      0.00000
    230      37.9877      0.00000
    231      38.3519      0.00000
    232      38.4672      0.00000
    233      38.4967      0.00000
    234      38.6820      0.00000
    235      38.7783      0.00000
    236      38.9206      0.00000
    237      38.9468      0.00000
    238      39.0933      0.00000
    239      39.1313      0.00000
    240      39.3687      0.00000
    241      39.4998      0.00000
    242      39.5620      0.00000
    243      39.7148      0.00000
    244      39.9443      0.00000
    245      40.0048      0.00000
    246      40.2032      0.00000
    247      40.3337      0.00000
    248      40.4101      0.00000
    249      40.5387      0.00000
    250      40.7689      0.00000
    251      40.8129      0.00000
    252      40.9440      0.00000
    253      41.1097      0.00000
    254      41.2922      0.00000
    255      41.3918      0.00000
    256      41.4200      0.00000
    257      41.5374      0.00000
    258      41.6035      0.00000
    259      41.6110      0.00000
    260      41.6393      0.00000
    261      41.6789      0.00000
    262      41.7032      0.00000
    263      41.7810      0.00000
    264      41.8107      0.00000
    265      41.8275      0.00000
    266      41.8620      0.00000
    267      41.8983      0.00000
    268      41.9201      0.00000
    269      41.9254      0.00000
    270      41.9732      0.00000
    271      41.9783      0.00000
    272      41.9924      0.00000
    273      42.0338      0.00000
    274      42.0689      0.00000
    275      42.0948      0.00000
    276      42.1105      0.00000
    277      42.1405      0.00000
    278      42.1550      0.00000
    279      42.1724      0.00000
    280      42.2166      0.00000
    281      42.2285      0.00000
    282      42.2727      0.00000
    283      42.3370      0.00000
    284      42.3874      0.00000
    285      42.4806      0.00000
    286      42.5222      0.00000
    287      42.5656      0.00000
    288      42.6323      0.00000
    289      42.6737      0.00000
    290      42.6921      0.00000
    291      42.8783      0.00000
    292      42.9643      0.00000
    293      43.1683      0.00000
    294      43.2603      0.00000
    295      43.3569      0.00000
    296      43.5095      0.00000
    297      43.8366      0.00000
    298      43.9849      0.00000
    299      44.0940      0.00000
    300      44.1698      0.00000
    301      44.3883      0.00000
    302      44.5832      0.00000
    303      44.7248      0.00000
    304      44.8175      0.00000
    305      44.9822      0.00000
    306      45.0413      0.00000
    307      45.1929      0.00000
    308      45.3155      0.00000
    309      45.5005      0.00000
    310      45.7696      0.00000
    311      46.0299      0.00000
    312      46.0474      0.00000
    313      46.0749      0.00000
    314      46.3067      0.00000
    315      46.4974      0.00000
    316      46.5611      0.00000
    317      46.7829      0.00000
    318      46.8437      0.00000
    319      46.9467      0.00000
    320      47.0314      0.00000
    321      47.0954      0.00000
    322      47.1611      0.00000
    323      47.2937      0.00000
    324      47.4276      0.00000
    325      47.4484      0.00000
    326      47.5078      0.00000
    327      47.5899      0.00000
    328      47.6415      0.00000
    329      47.6654      0.00000
    330      47.7336      0.00000
    331      47.8144      0.00000
    332      47.8348      0.00000
    333      47.9467      0.00000
    334      48.0953      0.00000
    335      48.1229      0.00000
    336      48.2706      0.00000
    337      48.3795      0.00000
    338      48.5265      0.00000
    339      48.6974      0.00000
    340      48.8040      0.00000
    341      48.9175      0.00000
    342      49.0417      0.00000
    343      49.1669      0.00000
    344      49.3567      0.00000
    345      49.5755      0.00000
    346      49.7048      0.00000
    347      49.8666      0.00000
    348      50.0512      0.00000
    349      50.2901      0.00000
    350      50.4142      0.00000
    351      50.4368      0.00000
    352      50.6568      0.00000
    353      50.8508      0.00000
    354      50.8690      0.00000
    355      51.1792      0.00000
    356      51.2218      0.00000
    357      51.4053      0.00000
    358      51.5774      0.00000
    359      51.7551      0.00000
    360      51.8600      0.00000
    361      52.0814      0.00000
    362      52.2613      0.00000
    363      52.4692      0.00000
    364      52.5222      0.00000
    365      52.6314      0.00000
    366      52.6339      0.00000
    367      52.8028      0.00000
    368      53.1540      0.00000
    369      53.2326      0.00000
    370      53.2928      0.00000
    371      53.4808      0.00000
    372      53.6085      0.00000
    373      53.8029      0.00000
    374      53.9422      0.00000
    375      54.0809      0.00000
    376      54.1750      0.00000
    377      54.2557      0.00000
    378      54.3870      0.00000
    379      54.5869      0.00000
    380      54.7402      0.00000
    381      54.7734      0.00000
    382      54.8940      0.00000
    383      55.0681      0.00000
    384      55.3380      0.00000
    385      55.4344      0.00000
    386      55.4860      0.00000
    387      55.5659      0.00000
    388      55.6568      0.00000
    389      55.8035      0.00000
    390      55.9872      0.00000
    391      56.1286      0.00000
    392      56.1931      0.00000
    393      56.3674      0.00000
    394      56.5881      0.00000
    395      56.6911      0.00000
    396      56.8000      0.00000
    397      56.8899      0.00000
    398      57.0623      0.00000
    399      57.2120      0.00000
    400      57.3221      0.00000
    401      57.4676      0.00000
    402      57.5867      0.00000
    403      57.7079      0.00000
    404      57.9304      0.00000
    405      58.1902      0.00000
    406      58.2201      0.00000
    407      58.3415      0.00000
    408      58.4351      0.00000
    409      58.5316      0.00000
    410      58.8275      0.00000
    411      58.9298      0.00000
    412      59.0649      0.00000
    413      59.0827      0.00000
    414      59.1886      0.00000
    415      59.2343      0.00000
    416      59.2753      0.00000
    417      59.4173      0.00000
    418      59.5503      0.00000
    419      59.6753      0.00000
    420      59.7467      0.00000
    421      60.0140      0.00000
    422      60.3692      0.00000
    423      60.4623      0.00000
    424      60.7353      0.00000
    425      60.7844      0.00000
    426      60.9324      0.00000
    427      61.0188      0.00000
    428      61.1801      0.00000
    429      61.3428      0.00000
    430      61.3715      0.00000
    431      61.5680      0.00000
    432      61.6386      0.00000
    433      61.7141      0.00000
    434      61.8345      0.00000
    435      61.8988      0.00000
    436      62.0914      0.00000
    437      62.2404      0.00000
    438      62.3869      0.00000
    439      62.5603      0.00000
    440      62.6682      0.00000
    441      62.7651      0.00000
    442      62.8330      0.00000
    443      63.0147      0.00000
    444      63.1223      0.00000
    445      63.2418      0.00000
    446      63.4037      0.00000
    447      63.6567      0.00000
    448      63.7435      0.00000
    449      63.8215      0.00000
    450      63.9040      0.00000
    451      64.0388      0.00000
    452      64.0548      0.00000
    453      64.2158      0.00000
    454      64.3624      0.00000
    455      64.5037      0.00000
    456      64.5623      0.00000
    457      64.7943      0.00000
    458      64.8799      0.00000
    459      64.9684      0.00000
    460      65.1729      0.00000
    461      65.1983      0.00000
    462      65.3271      0.00000
    463      65.4917      0.00000
    464      65.5199      0.00000
    465      65.7288      0.00000
    466      65.8882      0.00000
    467      66.0972      0.00000
    468      66.1208      0.00000
    469      66.3512      0.00000
    470      66.4965      0.00000
    471      66.6178      0.00000
    472      66.6666      0.00000
    473      67.0577      0.00000
    474      67.1483      0.00000
    475      67.3138      0.00000
    476      67.6064      0.00000
    477      67.7574      0.00000
    478      68.1127      0.00000
    479      68.4259      0.00000
    480      68.7349      0.00000
    481      68.9162      0.00000
    482      69.0710      0.00000
    483      69.1313      0.00000
    484      69.2858      0.00000
    485      69.5090      0.00000
    486      69.8357      0.00000
    487      70.0555      0.00000
    488      70.2578      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
 -7.262   0.017   0.011  -0.027  -0.006  -7.487   0.017   0.011
  0.017  -7.223  -0.007  -0.014   0.017   0.017  -7.448  -0.007
  0.011  -0.007  -7.253  -0.002   0.018   0.011  -0.007  -7.478
 -0.027  -0.014  -0.002  -7.262   0.010  -0.027  -0.014  -0.002
 -0.006   0.017   0.018   0.010  -7.272  -0.006   0.017   0.018
 -7.487   0.017   0.011  -0.027  -0.006  -7.702   0.017   0.011
  0.017  -7.448  -0.007  -0.014   0.017   0.017  -7.663  -0.006
  0.011  -0.007  -7.478  -0.002   0.018   0.011  -0.006  -7.693
 -0.027  -0.014  -0.002  -7.486   0.010  -0.027  -0.013  -0.002
 -0.006   0.017   0.018   0.010  -7.497  -0.006   0.017   0.017
  0.010   0.014  -0.011  -0.011   0.015   0.010   0.014  -0.011
  0.020   0.029  -0.022  -0.021   0.030   0.020   0.029  -0.023
 -0.019   0.009   0.014  -0.004   0.021  -0.019   0.010   0.014
 -0.004  -0.020   0.015  -0.016   0.003  -0.004  -0.020   0.015
 -0.023  -0.004   0.018   0.016  -0.028  -0.024  -0.004   0.018
 -0.025   0.014   0.019  -0.005   0.029  -0.025   0.014   0.020
 -0.005  -0.028   0.021  -0.021   0.004  -0.005  -0.028   0.022
 -0.032  -0.005   0.023   0.023  -0.036  -0.033  -0.005   0.023
 total augmentation occupancy for first ion, spin component:           1
  2.553  -0.419  -0.255   0.150  -0.316  -3.643   0.531   0.295  -0.217   0.359  -0.222  -0.004   0.048  -0.005   0.064   0.002
 -0.419   1.514  -0.025   0.296   0.167   0.509  -2.399   0.040  -0.383  -0.154   0.127  -0.011  -0.093   0.061   0.015   0.009
 -0.255  -0.025   1.639  -0.345  -0.120   0.300   0.036  -2.429   0.418   0.254   0.198   0.004  -0.069  -0.042   0.038   0.004
  0.150   0.296  -0.345   2.151   0.128  -0.208  -0.394   0.400  -3.247  -0.105   0.137   0.007   0.002   0.094   0.014   0.003
 -0.316   0.167  -0.120   0.128   2.025   0.366  -0.170   0.255  -0.108  -3.147  -0.010  -0.023  -0.100   0.001  -0.073   0.006
 -3.643   0.509   0.300  -0.208   0.366   5.635  -0.505  -0.399   0.083  -0.435   0.291   0.018  -0.023  -0.027  -0.091  -0.009
  0.531  -2.399   0.036  -0.394  -0.170  -0.505   4.317  -0.016   0.435   0.107  -0.076   0.029   0.137  -0.091  -0.034  -0.013
  0.295   0.040  -2.429   0.400   0.255  -0.399  -0.016   4.024  -0.518  -0.435  -0.298  -0.014   0.035   0.019  -0.072   0.002
 -0.217  -0.383   0.418  -3.247  -0.108   0.083   0.435  -0.518   5.264  -0.006  -0.173  -0.023  -0.033  -0.096   0.007  -0.001
  0.359  -0.154   0.254  -0.105  -3.147  -0.435   0.107  -0.435  -0.006   5.206   0.105   0.042   0.114  -0.041   0.075  -0.003
 -0.222   0.127   0.198   0.137  -0.010   0.291  -0.076  -0.298  -0.173   0.105   2.011  -0.076  -0.069   0.050   0.016   0.004
 -0.004  -0.011   0.004   0.007  -0.023   0.018   0.029  -0.014  -0.023   0.042  -0.076   0.006   0.006  -0.003   0.000  -0.000
  0.048  -0.093  -0.069   0.002  -0.100  -0.023   0.137   0.035  -0.033   0.114  -0.069   0.006   0.306   0.008  -0.001  -0.033
 -0.005   0.061  -0.042   0.094   0.001  -0.027  -0.091   0.019  -0.096  -0.041   0.050  -0.003   0.008   0.262  -0.010  -0.000
  0.064   0.015   0.038   0.014  -0.073  -0.091  -0.034  -0.072   0.007   0.075   0.016   0.000  -0.001  -0.010   0.329   0.001
  0.002   0.009   0.004   0.003   0.006  -0.009  -0.013   0.002  -0.001  -0.003   0.004  -0.000  -0.033  -0.000   0.001   0.004
  0.003  -0.003   0.003  -0.005  -0.002  -0.001   0.002   0.002   0.002   0.008  -0.004   0.000  -0.001  -0.030  -0.000   0.000
  0.000  -0.001  -0.012  -0.007   0.022  -0.005   0.000   0.022   0.011  -0.033  -0.007  -0.000   0.001   0.001  -0.033  -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+01 -.529E+02 -.231E+02   -.549E+00 0.540E+02 0.225E+02   -.710E+00 0.113E+01 -.973E+00   0.381E-02 0.154E-02 -.135E-02
   -.397E+02 -.115E+02 -.167E+01   0.389E+02 0.126E+02 0.106E+00   -.310E+00 0.157E+00 0.253E+00   -.209E-02 0.672E-03 -.406E-03
   -.202E+02 0.738E+00 -.132E+02   0.182E+02 0.146E-01 0.125E+02   0.127E+01 -.141E+01 0.121E+01   -.720E-03 -.679E-03 -.981E-03
   0.730E+02 -.127E+02 0.116E+02   -.731E+02 0.118E+02 -.112E+02   -.952E+00 -.410E+00 0.147E+01   0.118E-02 0.231E-02 0.789E-03
   0.108E+01 0.891E+02 -.810E+02   -.591E+00 -.891E+02 0.802E+02   0.305E+00 0.215E+00 0.323E+00   -.765E-02 -.378E-02 -.561E-02
   0.400E+02 -.120E+03 0.979E+02   -.411E+02 0.122E+03 -.980E+02   -.914E+00 -.942E+00 -.736E+00   -.748E-02 0.727E-02 0.468E-02
   -.847E+02 0.535E+02 -.531E+01   0.843E+02 -.549E+02 0.459E+01   -.452E+00 -.787E+00 -.957E+00   -.281E-02 -.273E-02 0.857E-03
   0.947E+02 0.203E+02 0.271E+02   -.941E+02 -.210E+02 -.237E+02   0.577E+00 0.853E+00 -.664E+00   0.450E-02 -.472E-02 0.478E-02
   0.994E+01 0.640E+02 -.329E+02   -.906E+01 -.640E+02 0.334E+02   -.765E+00 -.739E+00 -.144E+01   0.418E-02 -.209E-02 -.224E-02
   -.237E+02 0.130E+02 0.389E+02   0.234E+02 -.125E+02 -.389E+02   -.484E+00 -.393E+00 0.211E+00   -.411E-02 -.871E-03 0.274E-02
   0.348E+02 0.113E+02 -.174E+01   -.339E+02 -.110E+02 0.230E+01   -.124E+00 -.114E+01 -.217E+00   0.118E-02 0.468E-03 0.383E-03
   -.683E+02 -.512E+02 0.240E+02   0.684E+02 0.512E+02 -.236E+02   0.210E+01 -.212E+00 0.145E+00   0.372E-02 0.208E-02 0.197E-02
   0.286E+01 0.689E+02 0.261E+02   -.177E+01 -.693E+02 -.268E+02   0.669E-01 0.190E+00 0.288E+00   0.352E-02 -.169E-02 0.645E-03
   0.345E+02 -.449E+02 -.612E+02   -.361E+02 0.451E+02 0.608E+02   0.124E-01 0.102E+01 0.456E+00   -.449E-02 0.215E-02 -.209E-02
   0.170E+02 0.434E+02 0.160E+02   -.181E+02 -.447E+02 -.154E+02   0.646E+00 0.270E+00 -.193E+01   -.269E-02 -.324E-02 -.941E-03
   -.743E+02 -.687E+02 -.220E+02   0.750E+02 0.697E+02 0.213E+02   0.624E+00 0.237E-01 0.301E+01   0.513E-03 0.218E-02 -.221E-02
 -----------------------------------------------------------------------------------------------
   -.894E+00 0.219E+01 -.440E+00   0.711E-13 -.426E-13 -.462E-13   0.893E+00 -.218E+01 0.443E+00   -.943E-02 -.115E-02 0.102E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16332      2.29431      1.12871         1.001249      2.225140     -1.585895
      5.10368      4.86005      1.90308        -1.056161      1.295621     -1.310375
      5.39304      1.83750      1.65208        -0.776402     -0.661935      0.498328
      1.77561      4.39960      5.25435        -1.058896     -1.323553      1.859399
      3.39337      6.17596      0.07168         0.788260      0.237393     -0.542244
      3.71675      3.03501      3.74523        -1.998701      0.905632     -0.886827
      5.44160      1.50700      5.28202        -0.904944     -2.247925     -1.670278
      1.95564      1.20542      4.72218         1.172122      0.215545      2.787188
      0.49505      6.33577      0.23981         0.124477     -0.787373     -0.895523
      4.33870      5.64530      4.15823        -0.727683      0.178602      0.171739
      1.94195      4.80033      2.20484         0.800326     -0.895952      0.338926
      6.35217      3.43067      3.49692         2.239868     -0.201550      0.600032
      0.27115      0.26043      3.01064         1.155736     -0.240459     -0.439012
      3.38745      2.95265      0.25661        -1.644027      1.280244      0.065176
      3.10818      0.91285      2.34865        -0.450573     -1.044273     -1.324216
      5.51235      3.99045      6.03044         1.325167      1.066284      2.337281
 -----------------------------------------------------------------------------------
    total drift:                               -0.010181      0.001441      0.003700


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.32681098 eV

  energy  without entropy=     -175.34556160  energy(sigma->0) =     -175.33306119
 
 d Force = 0.5849359E-01[ 0.487E-01, 0.683E-01]  d Energy = 0.5855531E-01-0.617E-04
 d Force =-0.1696317E+01[-0.181E+01,-0.158E+01]  d Ewald  =-0.1696206E+01-0.111E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9852

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.326811  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.387899 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= 1.969 BETA=-0.976
     LOOP+:  cpu time    3.40: real time    3.42


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.31: 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  :  1584
 total energy-change (2. order) :-0.6183589E-01  ( 0.4853815E-05)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2110800 magnetization 

 Broyden mixing:
  rms(total) = 0.23338E-02    rms(broyden)= 0.23301E-02
  rms(prec ) = 0.30936E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6524.32002613
  -Hartree energ DENC   =      -957.48243673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10741804
  PAW double counting   =     15272.76337115   -14420.39977237
  entropy T*S    EENTRO =         0.01944038
  eigenvalues    EBANDS =      -255.19294435
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.38865563 eV

  energy without entropy =     -175.40809601  energy(sigma->0) =     -175.39513575


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




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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1006171E-03  (-0.1541771E-03)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2110681 magnetization 

 Broyden mixing:
  rms(total) = 0.22297E-02    rms(broyden)= 0.22264E-02
  rms(prec ) = 0.40446E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5627
  0.5627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6524.32002613
  -Hartree energ DENC   =      -957.46698053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10811941
  PAW double counting   =     15272.31782023   -14419.95604155
  entropy T*S    EENTRO =         0.01940070
  eigenvalues    EBANDS =      -255.20594001
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.38875624 eV

  energy without entropy =     -175.40815694  energy(sigma->0) =     -175.39522314


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.30: 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) : 0.3511437E-05  (-0.3610141E-05)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2110681 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6524.32002613
  -Hartree energ DENC   =      -957.47663454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10764900
  PAW double counting   =     15272.30810476   -14419.94617257
  entropy T*S    EENTRO =         0.01941767
  eigenvalues    EBANDS =      -255.19692339
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.38875273 eV

  energy without entropy =     -175.40817040  energy(sigma->0) =     -175.39522529


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




 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 -36.6426       2 -36.5787       3 -36.5748       4 -36.4968       5 -33.8478
       6 -34.0795       7 -33.8287       8 -33.6612       9 -35.0079      10 -34.2301
      11 -35.1121      12 -34.4755      13 -38.6956      14 -38.9832      15 -38.4696
      16 -38.3935
 
 
 
 E-fermi :   6.6142     XC(G=0): -12.6524     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7382      2.00000
      2     -24.6484      2.00000
      3     -24.4964      2.00000
      4     -24.4411      2.00000
      5     -24.3317      2.00000
      6     -24.2761      2.00000
      7     -24.2046      2.00000
      8     -24.0726      2.00000
      9     -24.0424      2.00000
     10     -23.9723      2.00000
     11     -23.8761      2.00000
     12     -23.6826      2.00000
     13      -1.3668      2.00000
     14       1.2935      2.00000
     15       1.3142      2.00000
     16       1.4076      2.00000
     17       1.7243      2.00000
     18       1.7469      2.00000
     19       1.9247      2.00000
     20       2.0852      2.00000
     21       2.2067      2.00000
     22       2.2493      2.00000
     23       2.2700      2.00000
     24       2.6140      2.00000
     25       2.7002      2.00000
     26       2.8775      2.00000
     27       2.9542      2.00000
     28       3.1595      2.00000
     29       3.2152      2.00000
     30       3.3486      2.00000
     31       3.4585      2.00000
     32       3.5574      2.00000
     33       3.6630      2.00000
     34       3.7446      2.00000
     35       3.8309      2.00000
     36       3.9017      2.00000
     37       4.0358      2.00000
     38       4.1430      2.00000
     39       4.2969      2.00000
     40       4.3508      2.00000
     41       4.5127      2.00000
     42       4.5785      2.00000
     43       4.6426      2.00000
     44       4.8289      2.00000
     45       4.9439      2.00000
     46       5.1049      2.00000
     47       5.1091      2.00000
     48       5.3414      2.00000
     49       5.5009      2.00000
     50       5.5822      2.00000
     51       5.7610      2.00000
     52       5.7807      2.00000
     53       5.8754      2.00000
     54       6.0947      2.00000
     55       6.3010      2.00000
     56       6.5239      2.05885
     57       6.7045     -0.05878
     58       6.8864     -0.00008
     59       7.0017     -0.00000
     60       7.2263     -0.00000
     61       7.3591     -0.00000
     62       7.4252     -0.00000
     63       7.5475     -0.00000
     64       7.6851     -0.00000
     65       7.7899     -0.00000
     66       7.9538     -0.00000
     67       8.1190     -0.00000
     68       8.1326     -0.00000
     69       8.2582     -0.00000
     70       8.4469     -0.00000
     71       8.5513     -0.00000
     72       8.6808     -0.00000
     73       8.7773     -0.00000
     74       8.8347     -0.00000
     75       9.0531      0.00000
     76       9.1546      0.00000
     77       9.3199      0.00000
     78       9.3691      0.00000
     79       9.5431      0.00000
     80       9.6576      0.00000
     81       9.6796      0.00000
     82       9.8465      0.00000
     83      10.0193      0.00000
     84      10.0519      0.00000
     85      10.2288      0.00000
     86      10.3430      0.00000
     87      10.4240      0.00000
     88      10.5144      0.00000
     89      10.5975      0.00000
     90      10.7504      0.00000
     91      10.9357      0.00000
     92      10.9422      0.00000
     93      11.0338      0.00000
     94      11.1126      0.00000
     95      11.3152      0.00000
     96      11.4919      0.00000
     97      11.5645      0.00000
     98      11.6096      0.00000
     99      11.8110      0.00000
    100      12.0104      0.00000
    101      12.1038      0.00000
    102      12.3683      0.00000
    103      12.7355      0.00000
    104      13.0449      0.00000
    105      13.8385      0.00000
    106      14.7661      0.00000
    107      14.8967      0.00000
    108      15.9145      0.00000
    109      16.2003      0.00000
    110      16.5212      0.00000
    111      16.6478      0.00000
    112      16.7375      0.00000
    113      17.0370      0.00000
    114      17.4002      0.00000
    115      17.5619      0.00000
    116      17.8057      0.00000
    117      18.0162      0.00000
    118      18.6144      0.00000
    119      18.8301      0.00000
    120      18.9700      0.00000
    121      19.1374      0.00000
    122      19.5134      0.00000
    123      19.9061      0.00000
    124      19.9268      0.00000
    125      19.9922      0.00000
    126      20.1563      0.00000
    127      20.4433      0.00000
    128      20.5889      0.00000
    129      20.7407      0.00000
    130      20.8006      0.00000
    131      20.9971      0.00000
    132      21.4240      0.00000
    133      21.5052      0.00000
    134      21.6402      0.00000
    135      21.7477      0.00000
    136      21.9465      0.00000
    137      22.1067      0.00000
    138      22.2694      0.00000
    139      22.5289      0.00000
    140      22.7244      0.00000
    141      22.8075      0.00000
    142      23.1550      0.00000
    143      23.2447      0.00000
    144      23.3501      0.00000
    145      23.6310      0.00000
    146      23.6457      0.00000
    147      23.8870      0.00000
    148      24.1640      0.00000
    149      24.2683      0.00000
    150      24.3293      0.00000
    151      24.5845      0.00000
    152      24.7651      0.00000
    153      24.7970      0.00000
    154      25.1123      0.00000
    155      25.1552      0.00000
    156      25.4992      0.00000
    157      25.6721      0.00000
    158      25.8260      0.00000
    159      25.9604      0.00000
    160      25.9987      0.00000
    161      26.3916      0.00000
    162      26.4645      0.00000
    163      26.7558      0.00000
    164      26.9769      0.00000
    165      27.2446      0.00000
    166      27.5106      0.00000
    167      27.6748      0.00000
    168      27.7894      0.00000
    169      27.9813      0.00000
    170      28.0329      0.00000
    171      28.4149      0.00000
    172      28.6263      0.00000
    173      28.7900      0.00000
    174      28.9615      0.00000
    175      29.1591      0.00000
    176      29.2368      0.00000
    177      29.4586      0.00000
    178      29.7105      0.00000
    179      29.8844      0.00000
    180      30.0323      0.00000
    181      30.2463      0.00000
    182      30.4454      0.00000
    183      30.5485      0.00000
    184      30.7025      0.00000
    185      31.0156      0.00000
    186      31.3745      0.00000
    187      31.4650      0.00000
    188      31.8413      0.00000
    189      32.0270      0.00000
    190      32.2000      0.00000
    191      32.4117      0.00000
    192      32.5891      0.00000
    193      32.6231      0.00000
    194      32.8938      0.00000
    195      33.0868      0.00000
    196      33.1988      0.00000
    197      33.5196      0.00000
    198      33.5740      0.00000
    199      33.6564      0.00000
    200      33.7247      0.00000
    201      33.9349      0.00000
    202      34.0127      0.00000
    203      34.0878      0.00000
    204      34.1804      0.00000
    205      34.2792      0.00000
    206      34.3647      0.00000
    207      34.4067      0.00000
    208      34.5118      0.00000
    209      34.6635      0.00000
    210      34.8597      0.00000
    211      35.0185      0.00000
    212      35.0583      0.00000
    213      35.2959      0.00000
    214      35.3204      0.00000
    215      35.6207      0.00000
    216      35.8261      0.00000
    217      36.0078      0.00000
    218      36.2208      0.00000
    219      36.3923      0.00000
    220      36.4516      0.00000
    221      36.5365      0.00000
    222      36.6951      0.00000
    223      36.8356      0.00000
    224      37.1245      0.00000
    225      37.1976      0.00000
    226      37.4504      0.00000
    227      37.5539      0.00000
    228      37.6576      0.00000
    229      37.8767      0.00000
    230      37.9834      0.00000
    231      38.3475      0.00000
    232      38.4412      0.00000
    233      38.4988      0.00000
    234      38.6801      0.00000
    235      38.7877      0.00000
    236      38.9100      0.00000
    237      38.9460      0.00000
    238      39.0950      0.00000
    239      39.1439      0.00000
    240      39.3639      0.00000
    241      39.5005      0.00000
    242      39.5636      0.00000
    243      39.7126      0.00000
    244      39.9314      0.00000
    245      39.9924      0.00000
    246      40.1850      0.00000
    247      40.3339      0.00000
    248      40.4085      0.00000
    249      40.5316      0.00000
    250      40.7726      0.00000
    251      40.8159      0.00000
    252      40.9595      0.00000
    253      41.1183      0.00000
    254      41.2986      0.00000
    255      41.3976      0.00000
    256      41.4118      0.00000
    257      41.5270      0.00000
    258      41.6012      0.00000
    259      41.6118      0.00000
    260      41.6330      0.00000
    261      41.6771      0.00000
    262      41.7041      0.00000
    263      41.7696      0.00000
    264      41.8058      0.00000
    265      41.8235      0.00000
    266      41.8609      0.00000
    267      41.8942      0.00000
    268      41.9180      0.00000
    269      41.9297      0.00000
    270      41.9688      0.00000
    271      41.9721      0.00000
    272      41.9902      0.00000
    273      42.0352      0.00000
    274      42.0659      0.00000
    275      42.1007      0.00000
    276      42.1176      0.00000
    277      42.1401      0.00000
    278      42.1562      0.00000
    279      42.1764      0.00000
    280      42.2180      0.00000
    281      42.2270      0.00000
    282      42.2760      0.00000
    283      42.3353      0.00000
    284      42.3879      0.00000
    285      42.4833      0.00000
    286      42.5276      0.00000
    287      42.5750      0.00000
    288      42.6422      0.00000
    289      42.6755      0.00000
    290      42.6987      0.00000
    291      42.8832      0.00000
    292      42.9590      0.00000
    293      43.1666      0.00000
    294      43.2649      0.00000
    295      43.3707      0.00000
    296      43.5204      0.00000
    297      43.8209      0.00000
    298      43.9686      0.00000
    299      44.0960      0.00000
    300      44.1665      0.00000
    301      44.3957      0.00000
    302      44.5726      0.00000
    303      44.7109      0.00000
    304      44.8066      0.00000
    305      44.9771      0.00000
    306      45.0448      0.00000
    307      45.1977      0.00000
    308      45.3187      0.00000
    309      45.5058      0.00000
    310      45.7803      0.00000
    311      46.0320      0.00000
    312      46.0546      0.00000
    313      46.0812      0.00000
    314      46.3039      0.00000
    315      46.4892      0.00000
    316      46.5547      0.00000
    317      46.7643      0.00000
    318      46.8413      0.00000
    319      46.9393      0.00000
    320      47.0251      0.00000
    321      47.0964      0.00000
    322      47.1478      0.00000
    323      47.2949      0.00000
    324      47.4295      0.00000
    325      47.4480      0.00000
    326      47.5177      0.00000
    327      47.5927      0.00000
    328      47.6488      0.00000
    329      47.6620      0.00000
    330      47.7373      0.00000
    331      47.8177      0.00000
    332      47.8318      0.00000
    333      47.9552      0.00000
    334      48.1138      0.00000
    335      48.1181      0.00000
    336      48.2412      0.00000
    337      48.3816      0.00000
    338      48.5519      0.00000
    339      48.6800      0.00000
    340      48.7876      0.00000
    341      48.9044      0.00000
    342      49.0635      0.00000
    343      49.1717      0.00000
    344      49.3431      0.00000
    345      49.5820      0.00000
    346      49.6972      0.00000
    347      49.8821      0.00000
    348      50.0512      0.00000
    349      50.2763      0.00000
    350      50.4210      0.00000
    351      50.4382      0.00000
    352      50.6496      0.00000
    353      50.8451      0.00000
    354      50.8729      0.00000
    355      51.1868      0.00000
    356      51.2392      0.00000
    357      51.4100      0.00000
    358      51.5928      0.00000
    359      51.7687      0.00000
    360      51.8634      0.00000
    361      52.0826      0.00000
    362      52.2554      0.00000
    363      52.5099      0.00000
    364      52.5279      0.00000
    365      52.6085      0.00000
    366      52.6318      0.00000
    367      52.8071      0.00000
    368      53.1603      0.00000
    369      53.2244      0.00000
    370      53.2888      0.00000
    371      53.4737      0.00000
    372      53.6070      0.00000
    373      53.8011      0.00000
    374      53.9301      0.00000
    375      54.0814      0.00000
    376      54.1558      0.00000
    377      54.2369      0.00000
    378      54.3806      0.00000
    379      54.6057      0.00000
    380      54.7420      0.00000
    381      54.7604      0.00000
    382      54.9167      0.00000
    383      55.0664      0.00000
    384      55.3511      0.00000
    385      55.4372      0.00000
    386      55.4858      0.00000
    387      55.5796      0.00000
    388      55.6430      0.00000
    389      55.8059      0.00000
    390      55.9940      0.00000
    391      56.1111      0.00000
    392      56.1861      0.00000
    393      56.3561      0.00000
    394      56.5865      0.00000
    395      56.7070      0.00000
    396      56.8254      0.00000
    397      56.9009      0.00000
    398      57.0540      0.00000
    399      57.2259      0.00000
    400      57.3331      0.00000
    401      57.4519      0.00000
    402      57.5688      0.00000
    403      57.6895      0.00000
    404      57.9503      0.00000
    405      58.1946      0.00000
    406      58.2078      0.00000
    407      58.3505      0.00000
    408      58.4313      0.00000
    409      58.5351      0.00000
    410      58.8475      0.00000
    411      58.9408      0.00000
    412      59.0685      0.00000
    413      59.0896      0.00000
    414      59.1842      0.00000
    415      59.2345      0.00000
    416      59.2775      0.00000
    417      59.4078      0.00000
    418      59.5292      0.00000
    419      59.6716      0.00000
    420      59.7345      0.00000
    421      60.0310      0.00000
    422      60.3750      0.00000
    423      60.4607      0.00000
    424      60.7258      0.00000
    425      60.7779      0.00000
    426      60.9326      0.00000
    427      61.0496      0.00000
    428      61.1684      0.00000
    429      61.3473      0.00000
    430      61.3778      0.00000
    431      61.5528      0.00000
    432      61.6277      0.00000
    433      61.6870      0.00000
    434      61.8323      0.00000
    435      61.8978      0.00000
    436      62.0820      0.00000
    437      62.2457      0.00000
    438      62.3854      0.00000
    439      62.5527      0.00000
    440      62.6480      0.00000
    441      62.7593      0.00000
    442      62.8296      0.00000
    443      63.0106      0.00000
    444      63.1176      0.00000
    445      63.2513      0.00000
    446      63.3938      0.00000
    447      63.6334      0.00000
    448      63.7612      0.00000
    449      63.8018      0.00000
    450      63.9085      0.00000
    451      64.0367      0.00000
    452      64.0865      0.00000
    453      64.2058      0.00000
    454      64.3584      0.00000
    455      64.5127      0.00000
    456      64.5539      0.00000
    457      64.7837      0.00000
    458      64.8858      0.00000
    459      64.9805      0.00000
    460      65.1893      0.00000
    461      65.1985      0.00000
    462      65.3302      0.00000
    463      65.4821      0.00000
    464      65.5380      0.00000
    465      65.7341      0.00000
    466      65.8920      0.00000
    467      66.0939      0.00000
    468      66.1139      0.00000
    469      66.3497      0.00000
    470      66.5108      0.00000
    471      66.6127      0.00000
    472      66.6791      0.00000
    473      67.0410      0.00000
    474      67.1476      0.00000
    475      67.3140      0.00000
    476      67.6215      0.00000
    477      67.7550      0.00000
    478      68.0973      0.00000
    479      68.4231      0.00000
    480      68.7282      0.00000
    481      68.9415      0.00000
    482      69.0843      0.00000
    483      69.1388      0.00000
    484      69.3445      0.00000
    485      69.5207      0.00000
    486      69.8567      0.00000
    487      70.0435      0.00000
    488      70.2761      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   0.018   0.012  -0.027  -0.006  -7.488   0.018   0.012
  0.018  -7.223  -0.006  -0.014   0.017   0.018  -7.448  -0.006
  0.012  -0.006  -7.254  -0.001   0.018   0.012  -0.006  -7.479
 -0.027  -0.014  -0.001  -7.262   0.011  -0.027  -0.014  -0.001
 -0.006   0.017   0.018   0.011  -7.273  -0.006   0.017   0.018
 -7.488   0.018   0.012  -0.027  -0.006  -7.702   0.017   0.012
  0.018  -7.448  -0.006  -0.014   0.017   0.017  -7.663  -0.006
  0.012  -0.006  -7.479  -0.001   0.018   0.012  -0.006  -7.693
 -0.027  -0.014  -0.001  -7.487   0.011  -0.027  -0.014  -0.001
 -0.006   0.017   0.018   0.011  -7.497  -0.006   0.017   0.018
  0.011   0.014  -0.011  -0.011   0.015   0.011   0.014  -0.011
  0.021   0.029  -0.022  -0.023   0.030   0.021   0.029  -0.023
 -0.021   0.010   0.014  -0.004   0.020  -0.022   0.010   0.014
 -0.004  -0.020   0.016  -0.019   0.004  -0.004  -0.020   0.016
 -0.023  -0.004   0.020   0.018  -0.032  -0.024  -0.004   0.020
 -0.028   0.015   0.019  -0.004   0.029  -0.028   0.015   0.020
 -0.004  -0.028   0.022  -0.024   0.005  -0.005  -0.028   0.023
 -0.032  -0.004   0.025   0.025  -0.041  -0.033  -0.005   0.026
 total augmentation occupancy for first ion, spin component:           1
  2.547  -0.425  -0.254   0.150  -0.312  -3.633   0.540   0.294  -0.215   0.358  -0.223  -0.004   0.050  -0.004   0.058   0.002
 -0.425   1.514  -0.026   0.292   0.166   0.518  -2.398   0.043  -0.377  -0.152   0.126  -0.011  -0.092   0.061   0.016   0.009
 -0.254  -0.026   1.636  -0.352  -0.116   0.299   0.039  -2.422   0.428   0.250   0.194   0.005  -0.070  -0.046   0.039   0.004
  0.150   0.292  -0.352   2.142   0.121  -0.207  -0.389   0.410  -3.240  -0.097   0.146   0.007   0.002   0.095   0.019   0.003
 -0.312   0.166  -0.116   0.121   2.010   0.364  -0.168   0.251  -0.098  -3.126  -0.006  -0.024  -0.103   0.002  -0.071   0.006
 -3.633   0.518   0.299  -0.207   0.364   5.620  -0.516  -0.396   0.081  -0.433   0.287   0.019  -0.027  -0.029  -0.087  -0.010
  0.540  -2.398   0.039  -0.389  -0.168  -0.516   4.316  -0.017   0.428   0.105  -0.076   0.029   0.135  -0.089  -0.035  -0.013
  0.294   0.043  -2.422   0.410   0.251  -0.396  -0.017   4.013  -0.531  -0.431  -0.290  -0.014   0.035   0.021  -0.071   0.003
 -0.215  -0.377   0.428  -3.240  -0.098   0.081   0.428  -0.531   5.257  -0.015  -0.178  -0.024  -0.034  -0.100   0.003  -0.000
  0.358  -0.152   0.250  -0.097  -3.126  -0.433   0.105  -0.431  -0.015   5.179   0.101   0.043   0.115  -0.042   0.074  -0.004
 -0.223   0.126   0.194   0.146  -0.006   0.287  -0.076  -0.290  -0.178   0.101   2.007  -0.076  -0.067   0.048   0.014   0.003
 -0.004  -0.011   0.005   0.007  -0.024   0.019   0.029  -0.014  -0.024   0.043  -0.076   0.006   0.006  -0.003  -0.000  -0.000
  0.050  -0.092  -0.070   0.002  -0.103  -0.027   0.135   0.035  -0.034   0.115  -0.067   0.006   0.306   0.008  -0.002  -0.033
 -0.004   0.061  -0.046   0.095   0.002  -0.029  -0.089   0.021  -0.100  -0.042   0.048  -0.003   0.008   0.261  -0.010  -0.000
  0.058   0.016   0.039   0.019  -0.071  -0.087  -0.035  -0.071   0.003   0.074   0.014  -0.000  -0.002  -0.010   0.327   0.001
  0.002   0.009   0.004   0.003   0.006  -0.010  -0.013   0.003  -0.000  -0.004   0.003  -0.000  -0.033  -0.000   0.001   0.004
  0.002  -0.003   0.003  -0.005  -0.002  -0.000   0.001   0.002   0.001   0.009  -0.003   0.000  -0.000  -0.030  -0.000   0.000
  0.001  -0.001  -0.013  -0.008   0.023  -0.005   0.001   0.023   0.013  -0.035  -0.008  -0.000   0.001   0.001  -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
 -----------------------------------------------------------------------------------------------
   0.157E+01 -.528E+02 -.237E+02   0.305E+00 0.539E+02 0.230E+02   -.715E+00 0.107E+01 -.877E+00   -.192E-02 -.102E-02 0.779E-03
   -.398E+02 -.115E+02 0.591E-01   0.390E+02 0.126E+02 -.176E+01   -.222E+00 0.187E+00 0.212E+00   -.686E-04 0.468E-04 0.141E-02
   -.195E+02 0.792E+00 -.115E+02   0.173E+02 -.108E+00 0.107E+02   0.133E+01 -.143E+01 0.112E+01   0.348E-03 -.299E-03 0.564E-03
   0.742E+02 -.128E+02 0.120E+02   -.744E+02 0.119E+02 -.116E+02   -.915E+00 -.389E+00 0.140E+01   0.288E-03 -.113E-02 -.350E-03
   -.722E+00 0.910E+02 -.840E+02   0.130E+01 -.911E+02 0.833E+02   0.337E+00 0.205E+00 0.297E+00   0.621E-02 0.334E-02 0.550E-03
   0.413E+02 -.119E+03 0.994E+02   -.425E+02 0.120E+03 -.996E+02   -.873E+00 -.860E+00 -.720E+00   0.563E-02 -.243E-02 -.418E-02
   -.876E+02 0.525E+02 -.642E+01   0.872E+02 -.538E+02 0.582E+01   -.450E+00 -.837E+00 -.971E+00   -.193E-03 -.262E-02 -.111E-02
   0.980E+02 0.186E+02 0.305E+02   -.975E+02 -.191E+02 -.274E+02   0.518E+00 0.813E+00 -.593E+00   -.199E-02 0.213E-03 -.432E-03
   0.113E+02 0.634E+02 -.333E+02   -.105E+02 -.634E+02 0.338E+02   -.817E+00 -.641E+00 -.142E+01   -.224E-02 0.266E-02 0.127E-02
   -.242E+02 0.138E+02 0.390E+02   0.239E+02 -.132E+02 -.391E+02   -.478E+00 -.470E+00 0.202E+00   0.191E-02 0.115E-02 -.131E-02
   0.356E+02 0.118E+02 -.212E+01   -.346E+02 -.115E+02 0.267E+01   -.232E+00 -.115E+01 -.175E+00   -.317E-03 -.220E-03 -.796E-04
   -.693E+02 -.514E+02 0.234E+02   0.694E+02 0.515E+02 -.229E+02   0.206E+01 -.104E+00 0.189E+00   -.198E-02 -.132E-02 -.199E-02
   0.128E+01 0.688E+02 0.259E+02   -.931E-01 -.693E+02 -.267E+02   0.106E+00 0.150E+00 0.342E+00   -.265E-02 0.141E-02 -.617E-03
   0.341E+02 -.448E+02 -.634E+02   -.358E+02 0.450E+02 0.631E+02   0.285E-01 0.986E+00 0.561E+00   0.232E-02 -.193E-02 0.155E-02
   0.172E+02 0.417E+02 0.155E+02   -.183E+02 -.430E+02 -.149E+02   0.642E+00 0.405E+00 -.193E+01   0.123E-02 0.275E-03 0.293E-05
   -.745E+02 -.679E+02 -.221E+02   0.752E+02 0.689E+02 0.215E+02   0.555E+00 -.392E-02 0.302E+01   -.171E-02 -.198E-02 0.157E-02
 -----------------------------------------------------------------------------------------------
   -.888E+00 0.208E+01 -.644E+00   0.426E-13 -.426E-13 0.284E-13   0.876E+00 -.207E+01 0.656E+00   0.487E-02 -.386E-02 -.238E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16146      2.29288      1.12492         1.154775      2.178033     -1.570575
      5.09695      4.86514      1.91267        -0.965164      1.305863     -1.488665
      5.39929      1.84391      1.66125        -0.898670     -0.747879      0.296432
      1.78084      4.39200      5.25984        -1.088542     -1.282919      1.771572
      3.38787      6.18446      0.06679         0.920804      0.126888     -0.430587
      3.71782      3.04010      3.74382        -2.022026      0.780351     -0.924374
      5.43520      1.50526      5.28160        -0.819029     -2.166277     -1.573409
      1.96023      1.20181      4.72780         1.036415      0.265896      2.560158
      0.49723      6.32984      0.23709         0.059499     -0.620661     -0.886617
      4.33434      5.64759      4.16153        -0.731355      0.123980      0.165924
      1.94427      4.80100      2.20129         0.713642     -0.872060      0.368162
      6.35256      3.42637      3.49319         2.196674     -0.077796      0.724094
      0.26337      0.26041      3.01342         1.289584     -0.319630     -0.378088
      3.39302      2.95688      0.24797        -1.662576      1.185923      0.251547
      3.10657      0.90478      2.34829        -0.454280     -0.834739     -1.263914
      5.51725      3.99607      6.03314         1.263024      0.956370      2.387645
 -----------------------------------------------------------------------------------
    total drift:                               -0.007225      0.001343      0.009305


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.38875273 eV

  energy  without entropy=     -175.40817040  energy(sigma->0) =     -175.39522529
 
 d Force = 0.6185392E-01[ 0.517E-01, 0.720E-01]  d Energy = 0.6194175E-01-0.878E-04
 d Force =-0.1717986E+01[-0.184E+01,-0.160E+01]  d Ewald  =-0.1717843E+01-0.143E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9843

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.388753  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.449841 eV

  maximum distance moved by ions :      0.19E-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= 1.968 BETA=-0.974
     LOOP+:  cpu time    3.40: real time    3.41


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.33: 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  :  1600
 total energy-change (2. order) :-0.6326645E-01  ( 0.1176029E-06)
 number of electron     112.0000036 magnetization 
 augmentation part       25.2114433 magnetization 

 Broyden mixing:
  rms(total) = 0.20799E-02    rms(broyden)= 0.20754E-02
  rms(prec ) = 0.23425E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6522.57944820
  -Hartree energ DENC   =      -959.25130482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10888976
  PAW double counting   =     15276.17948700   -14423.82334817
  entropy T*S    EENTRO =         0.02031389
  eigenvalues    EBANDS =      -255.21996311
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.45202269 eV

  energy without entropy =     -175.47233658  energy(sigma->0) =     -175.45879399


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




----------------------------------------- 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    0.39: 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) :-0.1049481E-03  (-0.1602404E-03)
 number of electron     112.0000036 magnetization 
 augmentation part       25.2114130 magnetization 

 Broyden mixing:
  rms(total) = 0.13469E-02    rms(broyden)= 0.13443E-02
  rms(prec ) = 0.17665E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1652
  1.1652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6522.57944820
  -Hartree energ DENC   =      -959.25522173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10871562
  PAW double counting   =     15275.68302648   -14423.32747887
  entropy T*S    EENTRO =         0.02031555
  eigenvalues    EBANDS =      -255.21573573
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.45212764 eV

  energy without entropy =     -175.47244319  energy(sigma->0) =     -175.45889949


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




----------------------------------------- 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    0.31: 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    0.61

 eigenvalue-minimisations  :   735
 total energy-change (2. order) :-0.1565877E-07  (-0.3285149E-05)
 number of electron     112.0000036 magnetization 
 augmentation part       25.2114130 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6522.57944820
  -Hartree energ DENC   =      -959.25357465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10869911
  PAW double counting   =     15275.52939186   -14423.17393077
  entropy T*S    EENTRO =         0.02031914
  eigenvalues    EBANDS =      -255.21731639
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.45212766 eV

  energy without entropy =     -175.47244680  energy(sigma->0) =     -175.45890070


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




 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 -36.6427       2 -36.5793       3 -36.5700       4 -36.5007       5 -33.8304
       6 -34.0785       7 -33.8366       8 -33.6583       9 -35.0100      10 -34.2196
      11 -35.1162      12 -34.4751      13 -38.7086      14 -38.9891      15 -38.4704
      16 -38.3931
 
 
 
 E-fermi :   6.6206     XC(G=0): -12.6523     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7355      2.00000
      2     -24.6461      2.00000
      3     -24.4943      2.00000
      4     -24.4495      2.00000
      5     -24.3309      2.00000
      6     -24.2666      2.00000
      7     -24.2085      2.00000
      8     -24.0731      2.00000
      9     -24.0360      2.00000
     10     -23.9687      2.00000
     11     -23.8794      2.00000
     12     -23.6608      2.00000
     13      -1.3665      2.00000
     14       1.2928      2.00000
     15       1.3194      2.00000
     16       1.4085      2.00000
     17       1.7242      2.00000
     18       1.7427      2.00000
     19       1.9237      2.00000
     20       2.0811      2.00000
     21       2.2097      2.00000
     22       2.2475      2.00000
     23       2.2701      2.00000
     24       2.6155      2.00000
     25       2.7019      2.00000
     26       2.8776      2.00000
     27       2.9584      2.00000
     28       3.1658      2.00000
     29       3.2149      2.00000
     30       3.3481      2.00000
     31       3.4605      2.00000
     32       3.5489      2.00000
     33       3.6723      2.00000
     34       3.7499      2.00000
     35       3.8318      2.00000
     36       3.9033      2.00000
     37       4.0385      2.00000
     38       4.1381      2.00000
     39       4.2896      2.00000
     40       4.3572      2.00000
     41       4.5083      2.00000
     42       4.5810      2.00000
     43       4.6387      2.00000
     44       4.8236      2.00000
     45       4.9338      2.00000
     46       5.0932      2.00000
     47       5.0957      2.00000
     48       5.3490      2.00000
     49       5.5164      2.00000
     50       5.5718      2.00000
     51       5.7456      2.00000
     52       5.7790      2.00000
     53       5.8693      2.00000
     54       6.0838      2.00000
     55       6.3048      2.00000
     56       6.5271      2.06379
     57       6.7142     -0.06374
     58       6.8992     -0.00005
     59       7.0065     -0.00000
     60       7.2225     -0.00000
     61       7.3577     -0.00000
     62       7.4290     -0.00000
     63       7.5481     -0.00000
     64       7.6991     -0.00000
     65       7.7970     -0.00000
     66       7.9621     -0.00000
     67       8.1061     -0.00000
     68       8.1323     -0.00000
     69       8.2649     -0.00000
     70       8.4399     -0.00000
     71       8.5452     -0.00000
     72       8.6793     -0.00000
     73       8.7847     -0.00000
     74       8.8408     -0.00000
     75       9.0552      0.00000
     76       9.1573      0.00000
     77       9.3203      0.00000
     78       9.3782      0.00000
     79       9.5352      0.00000
     80       9.6570      0.00000
     81       9.6948      0.00000
     82       9.8507      0.00000
     83      10.0200      0.00000
     84      10.0580      0.00000
     85      10.2217      0.00000
     86      10.3390      0.00000
     87      10.4264      0.00000
     88      10.5264      0.00000
     89      10.5904      0.00000
     90      10.7510      0.00000
     91      10.9332      0.00000
     92      10.9428      0.00000
     93      11.0280      0.00000
     94      11.0975      0.00000
     95      11.3059      0.00000
     96      11.5028      0.00000
     97      11.5568      0.00000
     98      11.6222      0.00000
     99      11.7964      0.00000
    100      12.0200      0.00000
    101      12.1010      0.00000
    102      12.3622      0.00000
    103      12.7288      0.00000
    104      13.0501      0.00000
    105      13.8434      0.00000
    106      14.7420      0.00000
    107      14.8857      0.00000
    108      15.9024      0.00000
    109      16.1984      0.00000
    110      16.5182      0.00000
    111      16.6571      0.00000
    112      16.7444      0.00000
    113      17.0365      0.00000
    114      17.4121      0.00000
    115      17.5573      0.00000
    116      17.8044      0.00000
    117      18.0053      0.00000
    118      18.6202      0.00000
    119      18.8441      0.00000
    120      19.0065      0.00000
    121      19.1518      0.00000
    122      19.5157      0.00000
    123      19.9019      0.00000
    124      19.9199      0.00000
    125      19.9905      0.00000
    126      20.1522      0.00000
    127      20.4386      0.00000
    128      20.5917      0.00000
    129      20.7383      0.00000
    130      20.8118      0.00000
    131      20.9996      0.00000
    132      21.4161      0.00000
    133      21.4932      0.00000
    134      21.6522      0.00000
    135      21.7305      0.00000
    136      21.9381      0.00000
    137      22.1043      0.00000
    138      22.2622      0.00000
    139      22.5269      0.00000
    140      22.7185      0.00000
    141      22.7980      0.00000
    142      23.1692      0.00000
    143      23.2467      0.00000
    144      23.3549      0.00000
    145      23.6284      0.00000
    146      23.6508      0.00000
    147      23.8513      0.00000
    148      24.1609      0.00000
    149      24.2617      0.00000
    150      24.3188      0.00000
    151      24.5646      0.00000
    152      24.7649      0.00000
    153      24.7859      0.00000
    154      25.1149      0.00000
    155      25.1760      0.00000
    156      25.4930      0.00000
    157      25.6738      0.00000
    158      25.8345      0.00000
    159      25.9589      0.00000
    160      26.0097      0.00000
    161      26.3954      0.00000
    162      26.4930      0.00000
    163      26.7763      0.00000
    164      26.9954      0.00000
    165      27.2371      0.00000
    166      27.5278      0.00000
    167      27.6622      0.00000
    168      27.8032      0.00000
    169      27.9903      0.00000
    170      28.0588      0.00000
    171      28.4264      0.00000
    172      28.6175      0.00000
    173      28.8036      0.00000
    174      28.9450      0.00000
    175      29.1334      0.00000
    176      29.2510      0.00000
    177      29.4301      0.00000
    178      29.7074      0.00000
    179      29.8746      0.00000
    180      30.0414      0.00000
    181      30.2401      0.00000
    182      30.4343      0.00000
    183      30.5729      0.00000
    184      30.6952      0.00000
    185      31.0248      0.00000
    186      31.3665      0.00000
    187      31.4673      0.00000
    188      31.8392      0.00000
    189      31.9984      0.00000
    190      32.1989      0.00000
    191      32.4068      0.00000
    192      32.5879      0.00000
    193      32.6465      0.00000
    194      32.9155      0.00000
    195      33.1050      0.00000
    196      33.2234      0.00000
    197      33.5320      0.00000
    198      33.5718      0.00000
    199      33.6438      0.00000
    200      33.7275      0.00000
    201      33.9352      0.00000
    202      34.0011      0.00000
    203      34.0954      0.00000
    204      34.1865      0.00000
    205      34.2802      0.00000
    206      34.3624      0.00000
    207      34.4036      0.00000
    208      34.5078      0.00000
    209      34.6588      0.00000
    210      34.8637      0.00000
    211      35.0132      0.00000
    212      35.0444      0.00000
    213      35.2995      0.00000
    214      35.3154      0.00000
    215      35.6316      0.00000
    216      35.8341      0.00000
    217      36.0243      0.00000
    218      36.2186      0.00000
    219      36.3782      0.00000
    220      36.4510      0.00000
    221      36.5223      0.00000
    222      36.6981      0.00000
    223      36.8394      0.00000
    224      37.1255      0.00000
    225      37.2265      0.00000
    226      37.4482      0.00000
    227      37.5505      0.00000
    228      37.6381      0.00000
    229      37.8559      0.00000
    230      37.9782      0.00000
    231      38.3434      0.00000
    232      38.4139      0.00000
    233      38.5012      0.00000
    234      38.6751      0.00000
    235      38.7969      0.00000
    236      38.8973      0.00000
    237      38.9442      0.00000
    238      39.0939      0.00000
    239      39.1557      0.00000
    240      39.3600      0.00000
    241      39.5030      0.00000
    242      39.5662      0.00000
    243      39.7115      0.00000
    244      39.9158      0.00000
    245      39.9783      0.00000
    246      40.1629      0.00000
    247      40.3372      0.00000
    248      40.4081      0.00000
    249      40.5285      0.00000
    250      40.7723      0.00000
    251      40.8217      0.00000
    252      40.9793      0.00000
    253      41.1278      0.00000
    254      41.3051      0.00000
    255      41.3937      0.00000
    256      41.4119      0.00000
    257      41.5164      0.00000
    258      41.5981      0.00000
    259      41.6101      0.00000
    260      41.6257      0.00000
    261      41.6777      0.00000
    262      41.7036      0.00000
    263      41.7565      0.00000
    264      41.8007      0.00000
    265      41.8190      0.00000
    266      41.8590      0.00000
    267      41.8909      0.00000
    268      41.9161      0.00000
    269      41.9349      0.00000
    270      41.9636      0.00000
    271      41.9656      0.00000
    272      41.9893      0.00000
    273      42.0365      0.00000
    274      42.0640      0.00000
    275      42.1082      0.00000
    276      42.1241      0.00000
    277      42.1385      0.00000
    278      42.1553      0.00000
    279      42.1808      0.00000
    280      42.2218      0.00000
    281      42.2273      0.00000
    282      42.2793      0.00000
    283      42.3340      0.00000
    284      42.3882      0.00000
    285      42.4845      0.00000
    286      42.5332      0.00000
    287      42.5840      0.00000
    288      42.6525      0.00000
    289      42.6780      0.00000
    290      42.7082      0.00000
    291      42.8883      0.00000
    292      42.9548      0.00000
    293      43.1622      0.00000
    294      43.2690      0.00000
    295      43.3849      0.00000
    296      43.5316      0.00000
    297      43.7999      0.00000
    298      43.9503      0.00000
    299      44.0889      0.00000
    300      44.1765      0.00000
    301      44.4019      0.00000
    302      44.5606      0.00000
    303      44.7004      0.00000
    304      44.7971      0.00000
    305      44.9661      0.00000
    306      45.0534      0.00000
    307      45.1986      0.00000
    308      45.3232      0.00000
    309      45.5162      0.00000
    310      45.7924      0.00000
    311      46.0301      0.00000
    312      46.0559      0.00000
    313      46.0997      0.00000
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    315      46.4815      0.00000
    316      46.5516      0.00000
    317      46.7374      0.00000
    318      46.8423      0.00000
    319      46.9333      0.00000
    320      47.0224      0.00000
    321      47.0981      0.00000
    322      47.1340      0.00000
    323      47.2952      0.00000
    324      47.4277      0.00000
    325      47.4505      0.00000
    326      47.5261      0.00000
    327      47.5954      0.00000
    328      47.6423      0.00000
    329      47.6735      0.00000
    330      47.7408      0.00000
    331      47.8161      0.00000
    332      47.8335      0.00000
    333      47.9651      0.00000
    334      48.1108      0.00000
    335      48.1327      0.00000
    336      48.2114      0.00000
    337      48.3868      0.00000
    338      48.5703      0.00000
    339      48.6681      0.00000
    340      48.7706      0.00000
    341      48.8909      0.00000
    342      49.0895      0.00000
    343      49.1778      0.00000
    344      49.3318      0.00000
    345      49.5860      0.00000
    346      49.6888      0.00000
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    348      50.0490      0.00000
    349      50.2608      0.00000
    350      50.4222      0.00000
    351      50.4470      0.00000
    352      50.6393      0.00000
    353      50.8317      0.00000
    354      50.8897      0.00000
    355      51.1927      0.00000
    356      51.2548      0.00000
    357      51.4133      0.00000
    358      51.6084      0.00000
    359      51.7721      0.00000
    360      51.8779      0.00000
    361      52.0813      0.00000
    362      52.2487      0.00000
    363      52.5168      0.00000
    364      52.5416      0.00000
    365      52.6123      0.00000
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    367      52.8122      0.00000
    368      53.1608      0.00000
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    370      53.2854      0.00000
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    372      53.6063      0.00000
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    375      54.0781      0.00000
    376      54.1246      0.00000
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    381      54.7522      0.00000
    382      54.9357      0.00000
    383      55.0609      0.00000
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    385      55.4405      0.00000
    386      55.4809      0.00000
    387      55.5951      0.00000
    388      55.6302      0.00000
    389      55.8077      0.00000
    390      56.0012      0.00000
    391      56.0909      0.00000
    392      56.1775      0.00000
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    394      56.5900      0.00000
    395      56.7216      0.00000
    396      56.8490      0.00000
    397      56.9135      0.00000
    398      57.0455      0.00000
    399      57.2349      0.00000
    400      57.3450      0.00000
    401      57.4398      0.00000
    402      57.5515      0.00000
    403      57.6760      0.00000
    404      57.9677      0.00000
    405      58.1821      0.00000
    406      58.2060      0.00000
    407      58.3632      0.00000
    408      58.4327      0.00000
    409      58.5376      0.00000
    410      58.8640      0.00000
    411      58.9479      0.00000
    412      59.0717      0.00000
    413      59.0979      0.00000
    414      59.1699      0.00000
    415      59.2389      0.00000
    416      59.2821      0.00000
    417      59.3976      0.00000
    418      59.5152      0.00000
    419      59.6711      0.00000
    420      59.7226      0.00000
    421      60.0488      0.00000
    422      60.3814      0.00000
    423      60.4616      0.00000
    424      60.7136      0.00000
    425      60.7715      0.00000
    426      60.9385      0.00000
    427      61.0710      0.00000
    428      61.1620      0.00000
    429      61.3498      0.00000
    430      61.3844      0.00000
    431      61.5373      0.00000
    432      61.6197      0.00000
    433      61.6604      0.00000
    434      61.8245      0.00000
    435      61.9022      0.00000
    436      62.0771      0.00000
    437      62.2499      0.00000
    438      62.3840      0.00000
    439      62.5437      0.00000
    440      62.6280      0.00000
    441      62.7543      0.00000
    442      62.8274      0.00000
    443      63.0077      0.00000
    444      63.1146      0.00000
    445      63.2594      0.00000
    446      63.3898      0.00000
    447      63.6082      0.00000
    448      63.7747      0.00000
    449      63.7873      0.00000
    450      63.9109      0.00000
    451      64.0316      0.00000
    452      64.1209      0.00000
    453      64.1950      0.00000
    454      64.3582      0.00000
    455      64.5174      0.00000
    456      64.5492      0.00000
    457      64.7722      0.00000
    458      64.8909      0.00000
    459      64.9907      0.00000
    460      65.1942      0.00000
    461      65.2075      0.00000
    462      65.3320      0.00000
    463      65.4733      0.00000
    464      65.5520      0.00000
    465      65.7449      0.00000
    466      65.8937      0.00000
    467      66.0912      0.00000
    468      66.1085      0.00000
    469      66.3453      0.00000
    470      66.5292      0.00000
    471      66.6074      0.00000
    472      66.6934      0.00000
    473      67.0251      0.00000
    474      67.1441      0.00000
    475      67.3165      0.00000
    476      67.6352      0.00000
    477      67.7546      0.00000
    478      68.0827      0.00000
    479      68.4246      0.00000
    480      68.7191      0.00000
    481      68.9561      0.00000
    482      69.0966      0.00000
    483      69.1359      0.00000
    484      69.4157      0.00000
    485      69.5586      0.00000
    486      69.8681      0.00000
    487      70.0159      0.00000
    488      70.3011      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   0.019   0.013  -0.027  -0.006  -7.488   0.018   0.013
  0.019  -7.223  -0.006  -0.015   0.017   0.018  -7.448  -0.006
  0.013  -0.006  -7.254  -0.001   0.018   0.013  -0.006  -7.479
 -0.027  -0.015  -0.001  -7.263   0.012  -0.027  -0.015  -0.001
 -0.006   0.017   0.018   0.012  -7.273  -0.006   0.017   0.018
 -7.488   0.018   0.013  -0.027  -0.006  -7.702   0.018   0.012
  0.018  -7.448  -0.006  -0.015   0.017   0.018  -7.663  -0.006
  0.013  -0.006  -7.479  -0.001   0.018   0.012  -0.006  -7.694
 -0.027  -0.015  -0.001  -7.488   0.012  -0.027  -0.015  -0.001
 -0.006   0.017   0.018   0.012  -7.497  -0.006   0.017   0.018
  0.011   0.014  -0.011  -0.012   0.015   0.011   0.014  -0.012
  0.022   0.029  -0.023  -0.025   0.030   0.023   0.029  -0.023
 -0.023   0.011   0.014  -0.004   0.020  -0.023   0.011   0.014
 -0.004  -0.020   0.016  -0.021   0.004  -0.004  -0.020   0.016
 -0.023  -0.004   0.021   0.020  -0.035  -0.024  -0.004   0.022
 -0.030   0.016   0.019  -0.004   0.028  -0.031   0.016   0.019
 -0.004  -0.027   0.023  -0.027   0.006  -0.004  -0.027   0.024
 -0.032  -0.004   0.028   0.027  -0.045  -0.032  -0.004   0.028
 total augmentation occupancy for first ion, spin component:           1
  2.538  -0.430  -0.254   0.149  -0.309  -3.621   0.548   0.293  -0.213   0.356  -0.223  -0.005   0.050  -0.002   0.053   0.003
 -0.430   1.514  -0.028   0.287   0.166   0.527  -2.399   0.046  -0.371  -0.150   0.126  -0.011  -0.091   0.060   0.018   0.008
 -0.254  -0.028   1.634  -0.358  -0.113   0.298   0.042  -2.414   0.438   0.246   0.189   0.005  -0.070  -0.049   0.039   0.004
  0.149   0.287  -0.358   2.132   0.115  -0.205  -0.383   0.421  -3.230  -0.088   0.154   0.008   0.003   0.095   0.023   0.002
 -0.309   0.166  -0.113   0.115   1.995   0.362  -0.166   0.247  -0.089  -3.105  -0.001  -0.024  -0.105   0.003  -0.069   0.007
 -3.621   0.527   0.298  -0.205   0.362   5.603  -0.527  -0.392   0.079  -0.432   0.283   0.021  -0.030  -0.030  -0.082  -0.011
  0.548  -2.399   0.042  -0.383  -0.166  -0.527   4.317  -0.018   0.420   0.103  -0.077   0.029   0.133  -0.086  -0.036  -0.012
  0.293   0.046  -2.414   0.421   0.247  -0.392  -0.018   4.002  -0.545  -0.427  -0.282  -0.014   0.034   0.024  -0.070   0.003
 -0.213  -0.371   0.438  -3.230  -0.089   0.079   0.420  -0.545   5.246  -0.025  -0.182  -0.026  -0.035  -0.102  -0.001  -0.000
  0.356  -0.150   0.246  -0.088  -3.105  -0.432   0.103  -0.427  -0.025   5.152   0.098   0.044   0.115  -0.043   0.074  -0.004
 -0.223   0.126   0.189   0.154  -0.001   0.283  -0.077  -0.282  -0.182   0.098   2.003  -0.076  -0.066   0.046   0.012   0.003
 -0.005  -0.011   0.005   0.008  -0.024   0.021   0.029  -0.014  -0.026   0.044  -0.076   0.006   0.006  -0.002  -0.000  -0.000
  0.050  -0.091  -0.070   0.003  -0.105  -0.030   0.133   0.034  -0.035   0.115  -0.066   0.006   0.306   0.007  -0.004  -0.033
 -0.002   0.060  -0.049   0.095   0.003  -0.030  -0.086   0.024  -0.102  -0.043   0.046  -0.002   0.007   0.259  -0.010  -0.000
  0.053   0.018   0.039   0.023  -0.069  -0.082  -0.036  -0.070  -0.001   0.074   0.012  -0.000  -0.004  -0.010   0.325   0.001
  0.003   0.008   0.004   0.002   0.007  -0.011  -0.012   0.003  -0.000  -0.004   0.003  -0.000  -0.033  -0.000   0.001   0.004
  0.002  -0.003   0.003  -0.004  -0.003   0.000   0.001   0.002  -0.000   0.010  -0.003   0.000  -0.000  -0.029  -0.000   0.000
  0.001  -0.001  -0.013  -0.009   0.024  -0.006   0.001   0.023   0.015  -0.037  -0.008  -0.000   0.001   0.001  -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    0.25: real time    0.25
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.116E+01 -.526E+02 -.244E+02   0.836E+00 0.537E+02 0.236E+02   -.711E+00 0.101E+01 -.777E+00   0.115E-02 0.375E-02 0.797E-03
   -.400E+02 -.114E+02 0.158E+01   0.392E+02 0.125E+02 -.340E+01   -.126E+00 0.213E+00 0.163E+00   -.213E-02 -.541E-03 0.283E-02
   -.189E+02 0.785E+00 -.976E+01   0.165E+02 -.172E+00 0.882E+01   0.137E+01 -.144E+01 0.102E+01   -.206E-02 0.182E-02 0.216E-02
   0.755E+02 -.130E+02 0.125E+02   -.757E+02 0.121E+02 -.121E+02   -.880E+00 -.365E+00 0.132E+01   0.381E-02 0.213E-02 -.202E-02
   -.242E+01 0.929E+02 -.871E+02   0.312E+01 -.931E+02 0.865E+02   0.364E+00 0.204E+00 0.266E+00   -.401E-02 -.125E-01 -.134E-02
   0.424E+02 -.118E+03 0.101E+03   -.436E+02 0.119E+03 -.101E+03   -.838E+00 -.786E+00 -.704E+00   -.433E-02 0.151E-01 -.400E-02
   -.905E+02 0.512E+02 -.742E+01   0.902E+02 -.523E+02 0.692E+01   -.445E+00 -.888E+00 -.976E+00   -.510E-02 -.599E-02 -.173E-02
   0.101E+03 0.168E+02 0.341E+02   -.101E+03 -.173E+02 -.313E+02   0.467E+00 0.766E+00 -.515E+00   0.366E-02 -.199E-02 0.210E-02
   0.127E+02 0.628E+02 -.338E+02   -.118E+02 -.627E+02 0.343E+02   -.868E+00 -.546E+00 -.140E+01   0.172E-02 -.455E-02 0.950E-03
   -.247E+02 0.146E+02 0.392E+02   0.245E+02 -.140E+02 -.393E+02   -.471E+00 -.551E+00 0.195E+00   -.223E-02 -.421E-02 -.212E-02
   0.364E+02 0.121E+02 -.253E+01   -.355E+02 -.118E+02 0.306E+01   -.335E+00 -.116E+01 -.141E+00   0.150E-02 -.789E-03 0.110E-02
   -.701E+02 -.516E+02 0.228E+02   0.702E+02 0.517E+02 -.222E+02   0.202E+01 0.186E-02 0.237E+00   0.120E-03 0.519E-02 -.273E-02
   -.381E+00 0.686E+02 0.258E+02   0.165E+01 -.691E+02 -.265E+02   0.147E+00 0.115E+00 0.395E+00   -.119E-02 -.657E-02 -.155E-02
   0.334E+02 -.448E+02 -.655E+02   -.351E+02 0.449E+02 0.652E+02   0.467E-01 0.956E+00 0.660E+00   -.240E-02 0.586E-02 0.662E-03
   0.176E+02 0.401E+02 0.149E+02   -.187E+02 -.412E+02 -.142E+02   0.632E+00 0.533E+00 -.191E+01   0.175E-02 -.359E-02 -.681E-03
   -.746E+02 -.669E+02 -.221E+02   0.753E+02 0.678E+02 0.215E+02   0.480E+00 -.405E-01 0.303E+01   -.126E-02 0.482E-02 0.181E-02
 -----------------------------------------------------------------------------------------------
   -.847E+00 0.199E+01 -.846E+00   0.000E+00 -.284E-13 -.178E-13   0.854E+00 -.198E+01 0.859E+00   -.110E-01 -.204E-02 -.375E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16009      2.29236      1.12055         1.285928      2.113331     -1.543514
      5.08995      4.87068      1.92151        -0.855316      1.308269     -1.653151
      5.40509      1.84991      1.67041        -1.016944     -0.826338      0.085620
      1.78554      4.38400      5.26596        -1.120209     -1.235021      1.668481
      3.38285      6.19288      0.06180         1.052751      0.019049     -0.305694
      3.71803      3.04543      3.74204        -2.030826      0.652696     -0.958791
      5.42856      1.50264      5.28051        -0.727280     -2.060360     -1.469828
      1.96517      1.19837      4.73441         0.889378      0.319593      2.306266
      0.49939      6.32387      0.23423        -0.009265     -0.457923     -0.869863
      4.32990      5.64986      4.16481        -0.730105      0.059528      0.161355
      1.94672      4.80147      2.19788         0.629300     -0.843894      0.385999
      6.35340      3.42212      3.48967         2.139143      0.049256      0.854394
      0.25598      0.26032      3.01607         1.419205     -0.387325     -0.316012
      3.39814      2.96130      0.23951        -1.656375      1.091096      0.435046
      3.10490      0.89666      2.34767        -0.466237     -0.632132     -1.190720
      5.52234      4.00180      6.03629         1.192610      0.830386      2.419299
 -----------------------------------------------------------------------------------
    total drift:                               -0.004241      0.000211      0.008887


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.45212766 eV

  energy  without entropy=     -175.47244680  energy(sigma->0) =     -175.45890070
 
 d Force = 0.6331100E-01[ 0.527E-01, 0.739E-01]  d Energy = 0.6337493E-01-0.639E-04
 d Force =-0.1740751E+01[-0.186E+01,-0.162E+01]  d Ewald  =-0.1740578E+01-0.173E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9840

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.452128  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.513216 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.973
     LOOP+:  cpu time    3.44: real time    3.46


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.37: 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  :  1616
 total energy-change (2. order) :-0.6276456E-01  (-0.5349229E-05)
 number of electron     112.0000020 magnetization 
 augmentation part       25.2118478 magnetization 

 Broyden mixing:
  rms(total) = 0.31721E-02    rms(broyden)= 0.31688E-02
  rms(prec ) = 0.33628E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6520.81589743
  -Hartree energ DENC   =      -961.05405635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10906264
  PAW double counting   =     15277.61234062   -14425.26117776
  entropy T*S    EENTRO =         0.02117788
  eigenvalues    EBANDS =      -255.23934698
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.51489220 eV

  energy without entropy =     -175.53607009  energy(sigma->0) =     -175.52195150


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




----------------------------------------- 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    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1297478E-03  (-0.1830472E-03)
 number of electron     112.0000020 magnetization 
 augmentation part       25.2115832 magnetization 

 Broyden mixing:
  rms(total) = 0.21975E-02    rms(broyden)= 0.21956E-02
  rms(prec ) = 0.24817E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4749
  1.4749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6520.81589743
  -Hartree energ DENC   =      -961.06495391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10874121
  PAW double counting   =     15278.40801655   -14426.05650578
  entropy T*S    EENTRO =         0.02118861
  eigenvalues    EBANDS =      -255.22925923
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.51502195 eV

  energy without entropy =     -175.53621056  energy(sigma->0) =     -175.52208482


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    0.31: real time    0.31
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.62: real time    0.62

 eigenvalue-minimisations  :   745
 total energy-change (2. order) : 0.1632266E-05  (-0.3813586E-05)
 number of electron     112.0000020 magnetization 
 augmentation part       25.2115832 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6520.81589743
  -Hartree energ DENC   =      -961.05516749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10910032
  PAW double counting   =     15278.92557129   -14426.57405598
  entropy T*S    EENTRO =         0.02118153
  eigenvalues    EBANDS =      -255.23868238
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.51502032 eV

  energy without entropy =     -175.53620185  energy(sigma->0) =     -175.52208083


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




 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 -36.6416       2 -36.5817       3 -36.5648       4 -36.5054       5 -33.8117
       6 -34.0791       7 -33.8446       8 -33.6547       9 -35.0110      10 -34.2096
      11 -35.1197      12 -34.4759      13 -38.7214      14 -38.9939      15 -38.4712
      16 -38.3924
 
 
 
 E-fermi :   6.6275     XC(G=0): -12.6522     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7334      2.00000
      2     -24.6444      2.00000
      3     -24.4932      2.00000
      4     -24.4591      2.00000
      5     -24.3306      2.00000
      6     -24.2571      2.00000
      7     -24.2112      2.00000
      8     -24.0753      2.00000
      9     -24.0285      2.00000
     10     -23.9642      2.00000
     11     -23.8825      2.00000
     12     -23.6363      2.00000
     13      -1.3661      2.00000
     14       1.2920      2.00000
     15       1.3250      2.00000
     16       1.4107      2.00000
     17       1.7224      2.00000
     18       1.7408      2.00000
     19       1.9233      2.00000
     20       2.0770      2.00000
     21       2.2109      2.00000
     22       2.2470      2.00000
     23       2.2714      2.00000
     24       2.6171      2.00000
     25       2.7025      2.00000
     26       2.8768      2.00000
     27       2.9623      2.00000
     28       3.1706      2.00000
     29       3.2144      2.00000
     30       3.3466      2.00000
     31       3.4628      2.00000
     32       3.5414      2.00000
     33       3.6825      2.00000
     34       3.7556      2.00000
     35       3.8321      2.00000
     36       3.9061      2.00000
     37       4.0404      2.00000
     38       4.1338      2.00000
     39       4.2811      2.00000
     40       4.3629      2.00000
     41       4.5024      2.00000
     42       4.5849      2.00000
     43       4.6358      2.00000
     44       4.8188      2.00000
     45       4.9247      2.00000
     46       5.0796      2.00000
     47       5.0853      2.00000
     48       5.3543      2.00000
     49       5.5302      2.00000
     50       5.5616      2.00000
     51       5.7288      2.00000
     52       5.7803      2.00000
     53       5.8626      2.00000
     54       6.0726      2.00000
     55       6.3085      2.00000
     56       6.5294      2.06831
     57       6.7255     -0.06829
     58       6.9125     -0.00003
     59       7.0099     -0.00000
     60       7.2187     -0.00000
     61       7.3570     -0.00000
     62       7.4336     -0.00000
     63       7.5482     -0.00000
     64       7.7136     -0.00000
     65       7.8035     -0.00000
     66       7.9706     -0.00000
     67       8.0923     -0.00000
     68       8.1307     -0.00000
     69       8.2719     -0.00000
     70       8.4317     -0.00000
     71       8.5396     -0.00000
     72       8.6767     -0.00000
     73       8.7931     -0.00000
     74       8.8479     -0.00000
     75       9.0572      0.00000
     76       9.1594      0.00000
     77       9.3227      0.00000
     78       9.3861      0.00000
     79       9.5284      0.00000
     80       9.6553      0.00000
     81       9.7121      0.00000
     82       9.8548      0.00000
     83      10.0202      0.00000
     84      10.0626      0.00000
     85      10.2148      0.00000
     86      10.3352      0.00000
     87      10.4288      0.00000
     88      10.5384      0.00000
     89      10.5810      0.00000
     90      10.7520      0.00000
     91      10.9303      0.00000
     92      10.9425      0.00000
     93      11.0237      0.00000
     94      11.0816      0.00000
     95      11.2968      0.00000
     96      11.5067      0.00000
     97      11.5577      0.00000
     98      11.6351      0.00000
     99      11.7822      0.00000
    100      12.0292      0.00000
    101      12.0990      0.00000
    102      12.3572      0.00000
    103      12.7220      0.00000
    104      13.0563      0.00000
    105      13.8480      0.00000
    106      14.7176      0.00000
    107      14.8747      0.00000
    108      15.8904      0.00000
    109      16.1966      0.00000
    110      16.5147      0.00000
    111      16.6675      0.00000
    112      16.7518      0.00000
    113      17.0354      0.00000
    114      17.4235      0.00000
    115      17.5526      0.00000
    116      17.8060      0.00000
    117      17.9953      0.00000
    118      18.6255      0.00000
    119      18.8608      0.00000
    120      19.0375      0.00000
    121      19.1696      0.00000
    122      19.5176      0.00000
    123      19.8980      0.00000
    124      19.9135      0.00000
    125      19.9898      0.00000
    126      20.1476      0.00000
    127      20.4346      0.00000
    128      20.5930      0.00000
    129      20.7356      0.00000
    130      20.8226      0.00000
    131      20.9989      0.00000
    132      21.4057      0.00000
    133      21.4810      0.00000
    134      21.6633      0.00000
    135      21.7145      0.00000
    136      21.9312      0.00000
    137      22.1027      0.00000
    138      22.2557      0.00000
    139      22.5259      0.00000
    140      22.7110      0.00000
    141      22.7870      0.00000
    142      23.1835      0.00000
    143      23.2440      0.00000
    144      23.3636      0.00000
    145      23.6277      0.00000
    146      23.6529      0.00000
    147      23.8154      0.00000
    148      24.1571      0.00000
    149      24.2553      0.00000
    150      24.3073      0.00000
    151      24.5471      0.00000
    152      24.7485      0.00000
    153      24.7908      0.00000
    154      25.1183      0.00000
    155      25.1983      0.00000
    156      25.4871      0.00000
    157      25.6731      0.00000
    158      25.8371      0.00000
    159      25.9563      0.00000
    160      26.0276      0.00000
    161      26.3987      0.00000
    162      26.5228      0.00000
    163      26.7970      0.00000
    164      27.0141      0.00000
    165      27.2326      0.00000
    166      27.5426      0.00000
    167      27.6472      0.00000
    168      27.8209      0.00000
    169      27.9986      0.00000
    170      28.0848      0.00000
    171      28.4392      0.00000
    172      28.6083      0.00000
    173      28.8161      0.00000
    174      28.9251      0.00000
    175      29.1096      0.00000
    176      29.2648      0.00000
    177      29.3956      0.00000
    178      29.7080      0.00000
    179      29.8609      0.00000
    180      30.0510      0.00000
    181      30.2352      0.00000
    182      30.4261      0.00000
    183      30.5977      0.00000
    184      30.6899      0.00000
    185      31.0356      0.00000
    186      31.3574      0.00000
    187      31.4708      0.00000
    188      31.8352      0.00000
    189      31.9723      0.00000
    190      32.1940      0.00000
    191      32.4031      0.00000
    192      32.5866      0.00000
    193      32.6743      0.00000
    194      32.9377      0.00000
    195      33.1200      0.00000
    196      33.2496      0.00000
    197      33.5480      0.00000
    198      33.5647      0.00000
    199      33.6330      0.00000
    200      33.7327      0.00000
    201      33.9354      0.00000
    202      33.9917      0.00000
    203      34.1037      0.00000
    204      34.1934      0.00000
    205      34.2793      0.00000
    206      34.3563      0.00000
    207      34.4057      0.00000
    208      34.5031      0.00000
    209      34.6538      0.00000
    210      34.8638      0.00000
    211      34.9999      0.00000
    212      35.0383      0.00000
    213      35.2881      0.00000
    214      35.3244      0.00000
    215      35.6429      0.00000
    216      35.8432      0.00000
    217      36.0410      0.00000
    218      36.2132      0.00000
    219      36.3609      0.00000
    220      36.4516      0.00000
    221      36.5150      0.00000
    222      36.6992      0.00000
    223      36.8394      0.00000
    224      37.1288      0.00000
    225      37.2536      0.00000
    226      37.4481      0.00000
    227      37.5480      0.00000
    228      37.6196      0.00000
    229      37.8368      0.00000
    230      37.9729      0.00000
    231      38.3395      0.00000
    232      38.3862      0.00000
    233      38.5042      0.00000
    234      38.6672      0.00000
    235      38.8044      0.00000
    236      38.8846      0.00000
    237      38.9420      0.00000
    238      39.0901      0.00000
    239      39.1657      0.00000
    240      39.3570      0.00000
    241      39.5073      0.00000
    242      39.5726      0.00000
    243      39.7100      0.00000
    244      39.8977      0.00000
    245      39.9635      0.00000
    246      40.1406      0.00000
    247      40.3404      0.00000
    248      40.4083      0.00000
    249      40.5294      0.00000
    250      40.7722      0.00000
    251      40.8269      0.00000
    252      41.0019      0.00000
    253      41.1376      0.00000
    254      41.3116      0.00000
    255      41.3845      0.00000
    256      41.4154      0.00000
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    260      41.6186      0.00000
    261      41.6794      0.00000
    262      41.7010      0.00000
    263      41.7434      0.00000
    264      41.7948      0.00000
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    273      42.0385      0.00000
    274      42.0635      0.00000
    275      42.1166      0.00000
    276      42.1295      0.00000
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    278      42.1532      0.00000
    279      42.1863      0.00000
    280      42.2285      0.00000
    281      42.2294      0.00000
    282      42.2828      0.00000
    283      42.3334      0.00000
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    289      42.6812      0.00000
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    291      42.8934      0.00000
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    310      45.8041      0.00000
    311      46.0281      0.00000
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    445      63.2648      0.00000
    446      63.3923      0.00000
    447      63.5838      0.00000
    448      63.7618      0.00000
    449      63.7990      0.00000
    450      63.9109      0.00000
    451      64.0247      0.00000
    452      64.1529      0.00000
    453      64.1847      0.00000
    454      64.3620      0.00000
    455      64.5117      0.00000
    456      64.5547      0.00000
    457      64.7598      0.00000
    458      64.8954      0.00000
    459      64.9992      0.00000
    460      65.1879      0.00000
    461      65.2247      0.00000
    462      65.3329      0.00000
    463      65.4663      0.00000
    464      65.5595      0.00000
    465      65.7623      0.00000
    466      65.8953      0.00000
    467      66.0852      0.00000
    468      66.1086      0.00000
    469      66.3370      0.00000
    470      66.5508      0.00000
    471      66.6013      0.00000
    472      66.7074      0.00000
    473      67.0131      0.00000
    474      67.1382      0.00000
    475      67.3203      0.00000
    476      67.6467      0.00000
    477      67.7572      0.00000
    478      68.0682      0.00000
    479      68.4294      0.00000
    480      68.7038      0.00000
    481      68.9492      0.00000
    482      69.1082      0.00000
    483      69.1360      0.00000
    484      69.4404      0.00000
    485      69.5552      0.00000
    486      69.8584      0.00000
    487      69.9882      0.00000
    488      70.3540      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   0.019   0.014  -0.027  -0.006  -7.488   0.019   0.014
  0.019  -7.223  -0.006  -0.016   0.017   0.019  -7.448  -0.006
  0.014  -0.006  -7.254  -0.000   0.018   0.014  -0.006  -7.479
 -0.027  -0.016  -0.000  -7.264   0.013  -0.027  -0.016  -0.000
 -0.006   0.017   0.018   0.013  -7.273  -0.006   0.017   0.018
 -7.488   0.019   0.014  -0.027  -0.006  -7.702   0.019   0.013
  0.019  -7.448  -0.006  -0.016   0.017   0.019  -7.663  -0.006
  0.014  -0.006  -7.479  -0.000   0.018   0.013  -0.006  -7.694
 -0.027  -0.016  -0.000  -7.488   0.013  -0.027  -0.015  -0.001
 -0.006   0.017   0.018   0.013  -7.497  -0.006   0.017   0.018
  0.012   0.014  -0.011  -0.013   0.015   0.012   0.014  -0.012
  0.023   0.029  -0.023  -0.027   0.030   0.024   0.029  -0.023
 -0.025   0.012   0.013  -0.003   0.019  -0.025   0.012   0.014
 -0.003  -0.019   0.017  -0.023   0.005  -0.004  -0.019   0.017
 -0.023  -0.003   0.023   0.021  -0.037  -0.023  -0.004   0.023
 -0.032   0.016   0.019  -0.004   0.027  -0.033   0.016   0.019
 -0.004  -0.026   0.024  -0.030   0.006  -0.004  -0.027   0.024
 -0.031  -0.004   0.029   0.028  -0.048  -0.032  -0.004   0.029
 total augmentation occupancy for first ion, spin component:           1
  2.527  -0.436  -0.252   0.149  -0.305  -3.607   0.556   0.292  -0.211   0.353  -0.223  -0.005   0.050  -0.000   0.048   0.003
 -0.436   1.515  -0.029   0.281   0.165   0.536  -2.401   0.049  -0.365  -0.149   0.125  -0.010  -0.089   0.058   0.020   0.008
 -0.252  -0.029   1.631  -0.365  -0.109   0.297   0.045  -2.407   0.448   0.243   0.185   0.005  -0.070  -0.052   0.040   0.004
  0.149   0.281  -0.365   2.121   0.109  -0.204  -0.377   0.431  -3.218  -0.079   0.163   0.008   0.003   0.095   0.027   0.002
 -0.305   0.165  -0.109   0.109   1.980   0.359  -0.165   0.244  -0.079  -3.084   0.003  -0.025  -0.106   0.003  -0.067   0.007
 -3.607   0.536   0.297  -0.204   0.359   5.583  -0.537  -0.388   0.077  -0.430   0.278   0.022  -0.032  -0.031  -0.078  -0.011
  0.556  -2.401   0.045  -0.377  -0.165  -0.537   4.319  -0.020   0.412   0.102  -0.078   0.029   0.129  -0.082  -0.037  -0.011
  0.292   0.049  -2.407   0.431   0.244  -0.388  -0.020   3.991  -0.559  -0.424  -0.274  -0.014   0.033   0.026  -0.069   0.003
 -0.211  -0.365   0.448  -3.218  -0.079   0.077   0.412  -0.559   5.233  -0.036  -0.187  -0.027  -0.036  -0.103  -0.005   0.000
  0.353  -0.149   0.243  -0.079  -3.084  -0.430   0.102  -0.424  -0.036   5.125   0.094   0.044   0.115  -0.044   0.073  -0.004
 -0.223   0.125   0.185   0.163   0.003   0.278  -0.078  -0.274  -0.187   0.094   2.000  -0.076  -0.064   0.044   0.010   0.003
 -0.005  -0.010   0.005   0.008  -0.025   0.022   0.029  -0.014  -0.027   0.044  -0.076   0.006   0.005  -0.002  -0.000  -0.000
  0.050  -0.089  -0.070   0.003  -0.106  -0.032   0.129   0.033  -0.036   0.115  -0.064   0.005   0.306   0.006  -0.005  -0.033
 -0.000   0.058  -0.052   0.095   0.003  -0.031  -0.082   0.026  -0.103  -0.044   0.044  -0.002   0.006   0.258  -0.011  -0.000
  0.048   0.020   0.040   0.027  -0.067  -0.078  -0.037  -0.069  -0.005   0.073   0.010  -0.000  -0.005  -0.011   0.324   0.001
  0.003   0.008   0.004   0.002   0.007  -0.011  -0.011   0.003   0.000  -0.004   0.003  -0.000  -0.033  -0.000   0.001   0.004
  0.002  -0.003   0.004  -0.003  -0.003   0.001   0.001   0.002  -0.001   0.010  -0.002   0.000  -0.000  -0.029  -0.000   0.000
  0.002  -0.002  -0.013  -0.010   0.025  -0.006   0.002   0.024   0.017  -0.039  -0.008  -0.000   0.001   0.001  -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
 -----------------------------------------------------------------------------------------------
   0.105E+01 -.523E+02 -.252E+02   0.104E+01 0.534E+02 0.244E+02   -.695E+00 0.935E+00 -.675E+00   0.435E-02 -.145E-02 -.300E-03
   -.403E+02 -.112E+02 0.289E+01   0.396E+02 0.123E+02 -.479E+01   -.225E-01 0.237E+00 0.110E+00   0.315E-02 0.178E-02 -.562E-02
   -.184E+02 0.727E+00 -.806E+01   0.159E+02 -.178E+00 0.701E+01   0.139E+01 -.144E+01 0.926E+00   0.633E-02 -.186E-02 -.322E-02
   0.767E+02 -.133E+02 0.129E+02   -.770E+02 0.125E+02 -.126E+02   -.846E+00 -.334E+00 0.123E+01   -.297E-02 0.375E-02 0.587E-02
   -.402E+01 0.949E+02 -.902E+02   0.484E+01 -.952E+02 0.898E+02   0.386E+00 0.209E+00 0.233E+00   -.216E-01 0.146E-02 -.801E-03
   0.431E+02 -.116E+03 0.102E+03   -.444E+02 0.118E+03 -.102E+03   -.813E+00 -.722E+00 -.686E+00   -.126E-01 0.138E-02 0.226E-02
   -.934E+02 0.496E+02 -.828E+01   0.932E+02 -.506E+02 0.788E+01   -.436E+00 -.941E+00 -.974E+00   0.570E-02 -.350E-02 0.861E-02
   0.105E+03 0.151E+02 0.378E+02   -.105E+03 -.154E+02 -.353E+02   0.425E+00 0.710E+00 -.431E+00   -.417E-02 -.800E-02 0.808E-02
   0.140E+02 0.621E+02 -.343E+02   -.131E+02 -.620E+02 0.349E+02   -.917E+00 -.454E+00 -.138E+01   0.847E-02 -.744E-03 0.946E-03
   -.253E+02 0.156E+02 0.395E+02   0.250E+02 -.150E+02 -.395E+02   -.464E+00 -.634E+00 0.190E+00   -.402E-02 0.113E-02 0.531E-02
   0.373E+02 0.124E+02 -.295E+01   -.364E+02 -.121E+02 0.346E+01   -.435E+00 -.116E+01 -.116E+00   -.345E-02 0.176E-02 -.417E-02
   -.707E+02 -.518E+02 0.222E+02   0.708E+02 0.519E+02 -.215E+02   0.197E+01 0.103E+00 0.289E+00   0.906E-02 0.240E-03 -.587E-05
   -.210E+01 0.684E+02 0.257E+02   0.345E+01 -.690E+02 -.264E+02   0.192E+00 0.833E-01 0.447E+00   0.101E-01 0.125E-02 -.364E-02
   0.326E+02 -.448E+02 -.674E+02   -.342E+02 0.448E+02 0.673E+02   0.684E-01 0.925E+00 0.754E+00   -.966E-02 -.847E-04 0.234E-02
   0.180E+02 0.384E+02 0.143E+02   -.191E+02 -.395E+02 -.135E+02   0.618E+00 0.653E+00 -.189E+01   -.916E-02 -.192E-02 -.702E-02
   -.745E+02 -.657E+02 -.219E+02   0.752E+02 0.664E+02 0.213E+02   0.397E+00 -.813E-01 0.303E+01   0.498E-02 0.360E-02 0.493E-05
 -----------------------------------------------------------------------------------------------
   -.815E+00 0.192E+01 -.106E+01   -.426E-13 0.426E-13 -.568E-13   0.824E+00 -.192E+01 0.106E+01   -.156E-01 -.122E-02 0.864E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.15926      2.29270      1.11564         1.394869      2.033714     -1.504157
      5.08271      4.87665      1.92955        -0.730436      1.301967     -1.799161
      5.41038      1.85548      1.67945        -1.129799     -0.898719     -0.131747
      1.78972      4.37563      5.27265        -1.153580     -1.176064      1.550184
      3.37835      6.20118      0.05676         1.181634     -0.091099     -0.164202
      3.71739      3.05095      3.73988        -2.030333      0.524469     -0.985768
      5.42171      1.49920      5.27883        -0.628788     -1.931091     -1.363383
      1.97042      1.19511      4.74188         0.731882      0.378364      2.029862
      0.50152      6.31789      0.23122        -0.080819     -0.301527     -0.845774
      4.32538      5.65211      4.16808        -0.725394     -0.016621      0.156330
      1.94925      4.80176      2.19460         0.548726     -0.812705      0.393521
      6.35469      3.41795      3.48638         2.068045      0.179663      0.987962
      0.24901      0.26014      3.01862         1.544735     -0.445855     -0.253776
      3.40284      2.96587      0.23128        -1.625901      0.996090      0.613881
      3.10315      0.88853      2.34682        -0.484292     -0.437844     -1.106683
      5.52761      4.00761      6.03989         1.113451      0.696257      2.433976
 -----------------------------------------------------------------------------------
    total drift:                               -0.005999     -0.001000      0.011065


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.51502032 eV

  energy  without entropy=     -175.53620185  energy(sigma->0) =     -175.52208083
 
 d Force = 0.6283591E-01[ 0.519E-01, 0.738E-01]  d Energy = 0.6289266E-01-0.568E-04
 d Force =-0.1763749E+01[-0.189E+01,-0.164E+01]  d Ewald  =-0.1763551E+01-0.198E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9841

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.515020  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.576109 eV

  maximum distance moved by ions :      0.19E-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= 1.968 BETA=-0.974
     LOOP+:  cpu time    3.48: real time    3.50


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.37: 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  :  1632
 total energy-change (2. order) :-0.6036613E-01  (-0.1867347E-04)
 number of electron     112.0000000 magnetization 
 augmentation part       25.2121379 magnetization 

 Broyden mixing:
  rms(total) = 0.19415E-02    rms(broyden)= 0.19341E-02
  rms(prec ) = 0.25911E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6519.03106573
  -Hartree energ DENC   =      -962.89669054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10792687
  PAW double counting   =     15283.89695884   -14431.54469865
  entropy T*S    EENTRO =         0.02167997
  eigenvalues    EBANDS =      -255.24477557
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.57538808 eV

  energy without entropy =     -175.59706806  energy(sigma->0) =     -175.58261474


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2187496E-03  (-0.2693122E-03)
 number of electron     112.0000000 magnetization 
 augmentation part       25.2122361 magnetization 

 Broyden mixing:
  rms(total) = 0.15628E-02    rms(broyden)= 0.15595E-02
  rms(prec ) = 0.29460E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6717
  0.6717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6519.03106573
  -Hartree energ DENC   =      -962.88392064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10855538
  PAW double counting   =     15283.97167868   -14431.62015464
  entropy T*S    EENTRO =         0.02167735
  eigenvalues    EBANDS =      -255.25639694
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.57560683 eV

  energy without entropy =     -175.59728418  energy(sigma->0) =     -175.58283262


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




----------------------------------------- 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    0.31: 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  :   758
 total energy-change (2. order) : 0.3474773E-05  (-0.5280647E-05)
 number of electron     112.0000000 magnetization 
 augmentation part       25.2122361 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6519.03106573
  -Hartree energ DENC   =      -962.89526370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10804212
  PAW double counting   =     15284.11006377   -14431.75809557
  entropy T*S    EENTRO =         0.02167951
  eigenvalues    EBANDS =      -255.24600998
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.57560336 eV

  energy without entropy =     -175.59728287  energy(sigma->0) =     -175.58282986


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




 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 -36.6417       2 -36.5818       3 -36.5595       4 -36.5101       5 -33.7926
       6 -34.0786       7 -33.8514       8 -33.6512       9 -35.0116      10 -34.1998
      11 -35.1224      12 -34.4785      13 -38.7339      14 -38.9980      15 -38.4733
      16 -38.3927
 
 
 
 E-fermi :   6.6349     XC(G=0): -12.6521     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7302      2.00000
      2     -24.6418      2.00000
      3     -24.4911      2.00000
      4     -24.4700      2.00000
      5     -24.3311      2.00000
      6     -24.2494      2.00000
      7     -24.2108      2.00000
      8     -24.0777      2.00000
      9     -24.0197      2.00000
     10     -23.9594      2.00000
     11     -23.8854      2.00000
     12     -23.6101      2.00000
     13      -1.3656      2.00000
     14       1.2911      2.00000
     15       1.3308      2.00000
     16       1.4142      2.00000
     17       1.7192      2.00000
     18       1.7414      2.00000
     19       1.9235      2.00000
     20       2.0734      2.00000
     21       2.2114      2.00000
     22       2.2470      2.00000
     23       2.2738      2.00000
     24       2.6187      2.00000
     25       2.7023      2.00000
     26       2.8754      2.00000
     27       2.9654      2.00000
     28       3.1733      2.00000
     29       3.2143      2.00000
     30       3.3438      2.00000
     31       3.4659      2.00000
     32       3.5348      2.00000
     33       3.6926      2.00000
     34       3.7616      2.00000
     35       3.8323      2.00000
     36       3.9097      2.00000
     37       4.0418      2.00000
     38       4.1300      2.00000
     39       4.2724      2.00000
     40       4.3671      2.00000
     41       4.4957      2.00000
     42       4.5901      2.00000
     43       4.6336      2.00000
     44       4.8147      2.00000
     45       4.9168      2.00000
     46       5.0668      2.00000
     47       5.0759      2.00000
     48       5.3566      2.00000
     49       5.5380      2.00000
     50       5.5551      2.00000
     51       5.7145      2.00000
     52       5.7818      2.00000
     53       5.8556      2.00000
     54       6.0615      2.00000
     55       6.3120      2.00000
     56       6.5309      2.07081
     57       6.7387     -0.07079
     58       6.9262     -0.00002
     59       7.0119     -0.00000
     60       7.2152     -0.00000
     61       7.3570     -0.00000
     62       7.4388     -0.00000
     63       7.5478     -0.00000
     64       7.7282     -0.00000
     65       7.8089     -0.00000
     66       7.9794     -0.00000
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    488      70.2855      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
 -7.264   0.020   0.015  -0.027  -0.006  -7.488   0.020   0.014
  0.020  -7.223  -0.006  -0.016   0.017   0.020  -7.448  -0.006
  0.015  -0.006  -7.254  -0.000   0.019   0.014  -0.006  -7.479
 -0.027  -0.016  -0.000  -7.264   0.014  -0.027  -0.016  -0.000
 -0.006   0.017   0.019   0.014  -7.273  -0.006   0.017   0.018
 -7.488   0.020   0.014  -0.027  -0.006  -7.703   0.020   0.014
  0.020  -7.448  -0.006  -0.016   0.017   0.020  -7.663  -0.005
  0.014  -0.006  -7.479  -0.000   0.018   0.014  -0.005  -7.694
 -0.027  -0.016  -0.000  -7.489   0.014  -0.027  -0.016  -0.000
 -0.006   0.017   0.018   0.014  -7.497  -0.006   0.017   0.018
  0.012   0.014  -0.011  -0.014   0.015   0.013   0.014  -0.012
  0.024   0.029  -0.023  -0.028   0.030   0.025   0.029  -0.023
 -0.026   0.012   0.013  -0.003   0.019  -0.026   0.012   0.013
 -0.003  -0.018   0.017  -0.024   0.005  -0.003  -0.019   0.017
 -0.022  -0.003   0.023   0.022  -0.039  -0.023  -0.003   0.024
 -0.034   0.017   0.018  -0.004   0.026  -0.034   0.017   0.018
 -0.004  -0.025   0.024  -0.032   0.006  -0.004  -0.026   0.025
 -0.030  -0.004   0.030   0.029  -0.050  -0.031  -0.004   0.030
 total augmentation occupancy for first ion, spin component:           1
  2.514  -0.441  -0.251   0.148  -0.302  -3.591   0.564   0.290  -0.208   0.351  -0.223  -0.006   0.049   0.002   0.043   0.003
 -0.441   1.517  -0.031   0.276   0.164   0.544  -2.405   0.052  -0.358  -0.147   0.125  -0.010  -0.086   0.056   0.021   0.007
 -0.251  -0.031   1.630  -0.371  -0.106   0.296   0.048  -2.401   0.457   0.240   0.180   0.005  -0.069  -0.054   0.040   0.004
  0.148   0.276  -0.371   2.110   0.102  -0.201  -0.371   0.441  -3.207  -0.069   0.172   0.009   0.004   0.093   0.031   0.002
 -0.302   0.164  -0.106   0.102   1.966   0.356  -0.163   0.241  -0.068  -3.064   0.006  -0.025  -0.106   0.003  -0.065   0.007
 -3.591   0.544   0.296  -0.201   0.356   5.562  -0.546  -0.384   0.073  -0.427   0.274   0.023  -0.033  -0.033  -0.073  -0.011
  0.564  -2.405   0.048  -0.371  -0.163  -0.546   4.324  -0.022   0.404   0.101  -0.079   0.029   0.125  -0.078  -0.037  -0.010
  0.290   0.052  -2.401   0.441   0.241  -0.384  -0.022   3.983  -0.572  -0.421  -0.266  -0.014   0.033   0.027  -0.067   0.003
 -0.208  -0.358   0.457  -3.207  -0.068   0.073   0.404  -0.572   5.220  -0.048  -0.192  -0.028  -0.037  -0.102  -0.008   0.001
  0.351  -0.147   0.240  -0.069  -3.064  -0.427   0.101  -0.421  -0.048   5.100   0.091   0.045   0.113  -0.044   0.072  -0.004
 -0.223   0.125   0.180   0.172   0.006   0.274  -0.079  -0.266  -0.192   0.091   1.996  -0.076  -0.061   0.042   0.009   0.003
 -0.006  -0.010   0.005   0.009  -0.025   0.023   0.029  -0.014  -0.028   0.045  -0.076   0.006   0.005  -0.002  -0.000  -0.000
  0.049  -0.086  -0.069   0.004  -0.106  -0.033   0.125   0.033  -0.037   0.113  -0.061   0.005   0.306   0.006  -0.006  -0.034
  0.002   0.056  -0.054   0.093   0.003  -0.033  -0.078   0.027  -0.102  -0.044   0.042  -0.002   0.006   0.256  -0.011  -0.000
  0.043   0.021   0.040   0.031  -0.065  -0.073  -0.037  -0.067  -0.008   0.072   0.009  -0.000  -0.006  -0.011   0.322   0.002
  0.003   0.007   0.004   0.002   0.007  -0.011  -0.010   0.003   0.001  -0.004   0.003  -0.000  -0.034  -0.000   0.002   0.004
  0.001  -0.002   0.004  -0.003  -0.003   0.001   0.001   0.002  -0.002   0.010  -0.002   0.000  -0.000  -0.029  -0.000   0.000
  0.002  -0.002  -0.014  -0.011   0.025  -0.007   0.002   0.024   0.018  -0.040  -0.008  -0.000   0.001   0.001  -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
 -----------------------------------------------------------------------------------------------
   0.124E+01 -.519E+02 -.262E+02   0.914E+00 0.530E+02 0.253E+02   -.669E+00 0.855E+00 -.571E+00   -.225E-02 -.382E-04 0.120E-02
   -.406E+02 -.109E+02 0.396E+01   0.400E+02 0.119E+02 -.594E+01   0.838E-01 0.260E+00 0.500E-01   0.281E-03 -.985E-03 0.213E-02
   -.180E+02 0.605E+00 -.644E+01   0.154E+02 -.127E+00 0.525E+01   0.140E+01 -.144E+01 0.833E+00   -.883E-04 0.613E-04 0.111E-02
   0.778E+02 -.138E+02 0.134E+02   -.782E+02 0.130E+02 -.131E+02   -.811E+00 -.301E+00 0.113E+01   0.149E-02 -.127E-02 -.241E-02
   -.556E+01 0.969E+02 -.933E+02   0.646E+01 -.973E+02 0.931E+02   0.398E+00 0.223E+00 0.190E+00   0.518E-02 0.532E-02 -.311E-02
   0.436E+02 -.115E+03 0.103E+03   -.448E+02 0.116E+03 -.104E+03   -.795E+00 -.666E+00 -.668E+00   0.539E-02 0.925E-03 -.353E-03
   -.963E+02 0.477E+02 -.898E+01   0.962E+02 -.485E+02 0.869E+01   -.423E+00 -.994E+00 -.965E+00   -.301E-02 -.926E-03 -.347E-02
   0.109E+03 0.134E+02 0.416E+02   -.109E+03 -.136E+02 -.396E+02   0.393E+00 0.647E+00 -.340E+00   -.383E-04 0.299E-02 -.179E-02
   0.152E+02 0.614E+02 -.349E+02   -.144E+02 -.612E+02 0.354E+02   -.963E+00 -.363E+00 -.136E+01   -.279E-02 0.251E-02 0.118E-02
   -.258E+02 0.167E+02 0.399E+02   0.255E+02 -.160E+02 -.399E+02   -.457E+00 -.719E+00 0.186E+00   0.201E-02 0.726E-03 -.178E-02
   0.383E+02 0.126E+02 -.340E+01   -.373E+02 -.122E+02 0.388E+01   -.529E+00 -.115E+01 -.974E-01   0.416E-03 -.692E-03 0.919E-03
   -.711E+02 -.519E+02 0.216E+02   0.711E+02 0.520E+02 -.208E+02   0.192E+01 0.198E+00 0.344E+00   -.322E-02 -.109E-02 -.190E-02
   -.384E+01 0.682E+02 0.256E+02   0.527E+01 -.687E+02 -.263E+02   0.239E+00 0.576E-01 0.499E+00   -.356E-02 0.409E-03 0.631E-03
   0.314E+02 -.447E+02 -.692E+02   -.331E+02 0.448E+02 0.692E+02   0.877E-01 0.894E+00 0.842E+00   0.313E-02 -.165E-02 0.708E-03
   0.185E+02 0.368E+02 0.134E+02   -.196E+02 -.378E+02 -.126E+02   0.600E+00 0.771E+00 -.186E+01   0.238E-02 0.886E-03 0.159E-02
   -.744E+02 -.642E+02 -.217E+02   0.751E+02 0.649E+02 0.211E+02   0.308E+00 -.128E+00 0.302E+01   -.289E-02 -.216E-02 0.117E-02
 -----------------------------------------------------------------------------------------------
   -.794E+00 0.186E+01 -.123E+01   0.000E+00 0.284E-13 0.782E-13   0.782E+00 -.186E+01 0.124E+01   0.242E-02 0.501E-02 -.418E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.15901      2.29385      1.11019         1.480567      1.937395     -1.451877
      5.07529      4.88305      1.93673        -0.593889      1.288220     -1.929574
      5.41514      1.86061      1.68830        -1.233163     -0.964930     -0.351809
      1.79337      4.36692      5.27985        -1.187112     -1.107443      1.418852
      3.37442      6.20931      0.05173         1.304455     -0.200227     -0.010454
      3.71590      3.05661      3.73735        -2.017700      0.396265     -1.006638
      5.41471      1.49501      5.27660        -0.522182     -1.779678     -1.255775
      1.97588      1.19207      4.75008         0.563281      0.440252      1.731561
      0.50359      6.31194      0.22808        -0.151294     -0.149777     -0.813033
      4.32077      5.65432      4.17132        -0.719013     -0.102324      0.152686
      1.95186      4.80187      2.19146         0.470635     -0.778954      0.390587
      6.35640      3.41388      3.48337         1.987363      0.310167      1.123735
      0.24247      0.25988      3.02107         1.667348     -0.491303     -0.192066
      3.40712      2.97058      0.22330        -1.578151      0.900583      0.788440
      3.10133      0.88044      2.34574        -0.508306     -0.247804     -1.015623
      5.53302      4.01348      6.04395         1.028279      0.554661      2.430589
 -----------------------------------------------------------------------------------
    total drift:                               -0.008880      0.005101      0.009600


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.57560336 eV

  energy  without entropy=     -175.59728287  energy(sigma->0) =     -175.58282986
 
 d Force = 0.6051327E-01[ 0.491E-01, 0.719E-01]  d Energy = 0.6058304E-01-0.698E-04
 d Force =-0.1785044E+01[-0.191E+01,-0.166E+01]  d Ewald  =-0.1784832E+01-0.212E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9847

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.575603  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.636692 eV

  maximum distance moved by ions :      0.19E-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= 1.969 BETA=-0.975
     LOOP+:  cpu time    3.49: real time    3.51


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.39: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.43

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5620481E-01  (-0.7336108E-04)
 number of electron     111.9999983 magnetization 
 augmentation part       25.2128548 magnetization 

 Broyden mixing:
  rms(total) = 0.36142E-02    rms(broyden)= 0.35755E-02
  rms(prec ) = 0.60890E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6517.22899127
  -Hartree energ DENC   =      -964.74103346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10640691
  PAW double counting   =     15289.88964921   -14437.53431077
  entropy T*S    EENTRO =         0.01666326
  eigenvalues    EBANDS =      -255.25851216
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.63181164 eV

  energy without entropy =     -175.64847490  energy(sigma->0) =     -175.63736606


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




----------------------------------------- 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    0.39: 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) :-0.2623891E-03  (-0.3234007E-03)
 number of electron     111.9999983 magnetization 
 augmentation part       25.2129424 magnetization 

 Broyden mixing:
  rms(total) = 0.31634E-02    rms(broyden)= 0.31570E-02
  rms(prec ) = 0.56386E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  0.6544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6517.22899127
  -Hartree energ DENC   =      -964.72023133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10709713
  PAW double counting   =     15289.79582998   -14437.43998815
  entropy T*S    EENTRO =         0.01591980
  eigenvalues    EBANDS =      -255.27864640
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.63207403 eV

  energy without entropy =     -175.64799384  energy(sigma->0) =     -175.63738063


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




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


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

 eigenvalue-minimisations  :   771
 total energy-change (2. order) : 0.1389123E-04  (-0.7161011E-05)
 number of electron     111.9999983 magnetization 
 augmentation part       25.2129424 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6517.22899127
  -Hartree energ DENC   =      -964.73461532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10664875
  PAW double counting   =     15289.93737736   -14437.58026641
  entropy T*S    EENTRO =         0.01610117
  eigenvalues    EBANDS =      -255.26614738
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.63206014 eV

  energy without entropy =     -175.64816131  energy(sigma->0) =     -175.63742720


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




 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 -36.6412       2 -36.5832       3 -36.5543       4 -36.5134       5 -33.7740
       6 -34.0780       7 -33.8603       8 -33.6491       9 -35.0077      10 -34.1916
      11 -35.1236      12 -34.4824      13 -38.7460      14 -39.0006      15 -38.4749
      16 -38.3925
 
 
 
 E-fermi :   6.6151     XC(G=0): -12.6519     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7271      2.00000
      2     -24.6393      2.00000
      3     -24.4904      2.00000
      4     -24.4829      2.00000
      5     -24.3335      2.00000
      6     -24.2458      2.00000
      7     -24.2087      2.00000
      8     -24.0820      2.00000
      9     -24.0116      2.00000
     10     -23.9557      2.00000
     11     -23.8884      2.00000
     12     -23.5841      2.00000
     13      -1.3650      2.00000
     14       1.2905      2.00000
     15       1.3366      2.00000
     16       1.4193      2.00000
     17       1.7157      2.00000
     18       1.7431      2.00000
     19       1.9244      2.00000
     20       2.0706      2.00000
     21       2.2117      2.00000
     22       2.2469      2.00000
     23       2.2769      2.00000
     24       2.6206      2.00000
     25       2.7013      2.00000
     26       2.8736      2.00000
     27       2.9674      2.00000
     28       3.1735      2.00000
     29       3.2150      2.00000
     30       3.3398      2.00000
     31       3.4696      2.00000
     32       3.5294      2.00000
     33       3.7025      2.00000
     34       3.7680      2.00000
     35       3.8327      2.00000
     36       3.9145      2.00000
     37       4.0434      2.00000
     38       4.1263      2.00000
     39       4.2641      2.00000
     40       4.3694      2.00000
     41       4.4881      2.00000
     42       4.5962      2.00000
     43       4.6314      2.00000
     44       4.8112      2.00000
     45       4.9108      2.00000
     46       5.0550      2.00000
     47       5.0669      2.00000
     48       5.3561      2.00000
     49       5.5318      2.00000
     50       5.5598      2.00000
     51       5.7048      2.00000
     52       5.7825      2.00000
     53       5.8485      2.00000
     54       6.0504      2.00000
     55       6.3150      2.00001
     56       6.5309      2.04507
     57       6.7539     -0.04507
     58       6.9398     -0.00000
     59       7.0129     -0.00000
     60       7.2120     -0.00000
     61       7.3578     -0.00000
     62       7.4447     -0.00000
     63       7.5467     -0.00000
     64       7.7427     -0.00000
     65       7.8128     -0.00000
     66       7.9880     -0.00000
     67       8.0676     -0.00000
     68       8.1231     -0.00000
     69       8.2860     -0.00000
     70       8.4142     -0.00000
     71       8.5308     -0.00000
     72       8.6706     -0.00000
     73       8.8045     -0.00000
     74       8.8697     -0.00000
     75       9.0603      0.00000
     76       9.1627      0.00000
     77       9.3326      0.00000
     78       9.3994      0.00000
     79       9.5200      0.00000
     80       9.6479      0.00000
     81       9.7503      0.00000
     82       9.8629      0.00000
     83      10.0184      0.00000
     84      10.0663      0.00000
     85      10.2038      0.00000
     86      10.3278      0.00000
     87      10.4336      0.00000
     88      10.5519      0.00000
     89      10.5677      0.00000
     90      10.7542      0.00000
     91      10.9215      0.00000
     92      10.9395      0.00000
     93      11.0156      0.00000
     94      11.0548      0.00000
     95      11.2798      0.00000
     96      11.4943      0.00000
     97      11.5817      0.00000
     98      11.6608      0.00000
     99      11.7573      0.00000
    100      12.0464      0.00000
    101      12.0976      0.00000
    102      12.3509      0.00000
    103      12.7086      0.00000
    104      13.0712      0.00000
    105      13.8553      0.00000
    106      14.6686      0.00000
    107      14.8536      0.00000
    108      15.8682      0.00000
    109      16.1935      0.00000
    110      16.5084      0.00000
    111      16.6899      0.00000
    112      16.7668      0.00000
    113      17.0317      0.00000
    114      17.4421      0.00000
    115      17.5444      0.00000
    116      17.8163      0.00000
    117      17.9805      0.00000
    118      18.6359      0.00000
    119      18.9007      0.00000
    120      19.0789      0.00000
    121      19.2182      0.00000
    122      19.5193      0.00000
    123      19.8912      0.00000
    124      19.9034      0.00000
    125      19.9946      0.00000
    126      20.1371      0.00000
    127      20.4287      0.00000
    128      20.5897      0.00000
    129      20.7300      0.00000
    130      20.8423      0.00000
    131      20.9873      0.00000
    132      21.3764      0.00000
    133      21.4580      0.00000
    134      21.6752      0.00000
    135      21.6922      0.00000
    136      21.9221      0.00000
    137      22.1018      0.00000
    138      22.2450      0.00000
    139      22.5259      0.00000
    140      22.6905      0.00000
    141      22.7627      0.00000
    142      23.2107      0.00000
    143      23.2268      0.00000
    144      23.3878      0.00000
    145      23.6342      0.00000
    146      23.6415      0.00000
    147      23.7530      0.00000
    148      24.1474      0.00000
    149      24.2402      0.00000
    150      24.2815      0.00000
    151      24.5244      0.00000
    152      24.7104      0.00000
    153      24.8076      0.00000
    154      25.1280      0.00000
    155      25.2440      0.00000
    156      25.4765      0.00000
    157      25.6649      0.00000
    158      25.8242      0.00000
    159      25.9605      0.00000
    160      26.0694      0.00000
    161      26.4053      0.00000
    162      26.5835      0.00000
    163      26.8400      0.00000
    164      27.0477      0.00000
    165      27.2339      0.00000
    166      27.5678      0.00000
    167      27.6121      0.00000
    168      27.8630      0.00000
    169      28.0149      0.00000
    170      28.1344      0.00000
    171      28.4689      0.00000
    172      28.5906      0.00000
    173      28.8291      0.00000
    174      28.8807      0.00000
    175      29.0741      0.00000
    176      29.2845      0.00000
    177      29.3202      0.00000
    178      29.7163      0.00000
    179      29.8330      0.00000
    180      30.0625      0.00000
    181      30.2289      0.00000
    182      30.4195      0.00000
    183      30.6438      0.00000
    184      30.6881      0.00000
    185      31.0613      0.00000
    186      31.3380      0.00000
    187      31.4793      0.00000
    188      31.8109      0.00000
    189      31.9387      0.00000
    190      32.1746      0.00000
    191      32.3989      0.00000
    192      32.5915      0.00000
    193      32.7340      0.00000
    194      32.9822      0.00000
    195      33.1382      0.00000
    196      33.3004      0.00000
    197      33.5457      0.00000
    198      33.5881      0.00000
    199      33.6155      0.00000
    200      33.7519      0.00000
    201      33.9284      0.00000
    202      33.9861      0.00000
    203      34.1212      0.00000
    204      34.2040      0.00000
    205      34.2728      0.00000
    206      34.3445      0.00000
    207      34.4199      0.00000
    208      34.4957      0.00000
    209      34.6426      0.00000
    210      34.8523      0.00000
    211      34.9735      0.00000
    212      35.0274      0.00000
    213      35.2606      0.00000
    214      35.3470      0.00000
    215      35.6671      0.00000
    216      35.8641      0.00000
    217      36.0703      0.00000
    218      36.1953      0.00000
    219      36.3233      0.00000
    220      36.4419      0.00000
    221      36.5256      0.00000
    222      36.6974      0.00000
    223      36.8301      0.00000
    224      37.1402      0.00000
    225      37.2958      0.00000
    226      37.4579      0.00000
    227      37.5463      0.00000
    228      37.5883      0.00000
    229      37.8036      0.00000
    230      37.9651      0.00000
    231      38.3284      0.00000
    232      38.3363      0.00000
    233      38.5106      0.00000
    234      38.6441      0.00000
    235      38.8030      0.00000
    236      38.8696      0.00000
    237      38.9361      0.00000
    238      39.0739      0.00000
    239      39.1820      0.00000
    240      39.3477      0.00000
    241      39.5198      0.00000
    242      39.6028      0.00000
    243      39.7011      0.00000
    244      39.8558      0.00000
    245      39.9351      0.00000
    246      40.1038      0.00000
    247      40.3414      0.00000
    248      40.4102      0.00000
    249      40.5409      0.00000
    250      40.7784      0.00000
    251      40.8319      0.00000
    252      41.0487      0.00000
    253      41.1563      0.00000
    254      41.3229      0.00000
    255      41.3661      0.00000
    256      41.4129      0.00000
    257      41.4912      0.00000
    258      41.5821      0.00000
    259      41.6019      0.00000
    260      41.6105      0.00000
    261      41.6839      0.00000
    262      41.6932      0.00000
    263      41.7215      0.00000
    264      41.7787      0.00000
    265      41.8063      0.00000
    266      41.8542      0.00000
    267      41.8895      0.00000
    268      41.9146      0.00000
    269      41.9390      0.00000
    270      41.9477      0.00000
    271      41.9607      0.00000
    272      41.9917      0.00000
    273      42.0428      0.00000
    274      42.0658      0.00000
    275      42.1234      0.00000
    276      42.1326      0.00000
    277      42.1486      0.00000
    278      42.1514      0.00000
    279      42.2007      0.00000
    280      42.2312      0.00000
    281      42.2519      0.00000
    282      42.2891      0.00000
    283      42.3323      0.00000
    284      42.3868      0.00000
    285      42.4786      0.00000
    286      42.5556      0.00000
    287      42.6038      0.00000
    288      42.6773      0.00000
    289      42.6890      0.00000
    290      42.7442      0.00000
    291      42.9033      0.00000
    292      42.9514      0.00000
    293      43.1309      0.00000
    294      43.2806      0.00000
    295      43.4298      0.00000
    296      43.5689      0.00000
    297      43.7276      0.00000
    298      43.8961      0.00000
    299      44.0321      0.00000
    300      44.2421      0.00000
    301      44.3885      0.00000
    302      44.5432      0.00000
    303      44.6907      0.00000
    304      44.7853      0.00000
    305      44.9076      0.00000
    306      45.0930      0.00000
    307      45.1987      0.00000
    308      45.3384      0.00000
    309      45.5692      0.00000
    310      45.8190      0.00000
    311      46.0287      0.00000
    312      46.0482      0.00000
    313      46.1691      0.00000
    314      46.2660      0.00000
    315      46.4779      0.00000
    316      46.5560      0.00000
    317      46.6478      0.00000
    318      46.8406      0.00000
    319      46.9207      0.00000
    320      47.0235      0.00000
    321      47.0970      0.00000
    322      47.1213      0.00000
    323      47.2919      0.00000
    324      47.4209      0.00000
    325      47.4550      0.00000
    326      47.5361      0.00000
    327      47.6015      0.00000
    328      47.6101      0.00000
    329      47.7159      0.00000
    330      47.7472      0.00000
    331      47.8067      0.00000
    332      47.8444      0.00000
    333      47.9926      0.00000
    334      48.0866      0.00000
    335      48.1189      0.00000
    336      48.1922      0.00000
    337      48.4049      0.00000
    338      48.5377      0.00000
    339      48.7037      0.00000
    340      48.7174      0.00000
    341      48.8643      0.00000
    342      49.1731      0.00000
    343      49.2075      0.00000
    344      49.3263      0.00000
    345      49.5739      0.00000
    346      49.6612      0.00000
    347      49.9291      0.00000
    348      50.0311      0.00000
    349      50.2178      0.00000
    350      50.4144      0.00000
    351      50.4723      0.00000
    352      50.6095      0.00000
    353      50.8101      0.00000
    354      50.9274      0.00000
    355      51.2100      0.00000
    356      51.2897      0.00000
    357      51.4248      0.00000
    358      51.6458      0.00000
    359      51.7648      0.00000
    360      51.9507      0.00000
    361      52.0557      0.00000
    362      52.2377      0.00000
    363      52.4802      0.00000
    364      52.5419      0.00000
    365      52.6580      0.00000
    366      52.7286      0.00000
    367      52.8342      0.00000
    368      53.1395      0.00000
    369      53.1871      0.00000
    370      53.2728      0.00000
    371      53.4821      0.00000
    372      53.6017      0.00000
    373      53.7586      0.00000
    374      53.9075      0.00000
    375      54.0002      0.00000
    376      54.0826      0.00000
    377      54.1745      0.00000
    378      54.3800      0.00000
    379      54.6526      0.00000
    380      54.7246      0.00000
    381      54.7514      0.00000
    382      54.9536      0.00000
    383      55.0303      0.00000
    384      55.4084      0.00000
    385      55.4519      0.00000
    386      55.4670      0.00000
    387      55.6121      0.00000
    388      55.6449      0.00000
    389      55.8004      0.00000
    390      56.0068      0.00000
    391      56.0348      0.00000
    392      56.1493      0.00000
    393      56.3054      0.00000
    394      56.6227      0.00000
    395      56.7623      0.00000
    396      56.8999      0.00000
    397      56.9509      0.00000
    398      57.0255      0.00000
    399      57.2517      0.00000
    400      57.3720      0.00000
    401      57.4098      0.00000
    402      57.5146      0.00000
    403      57.6682      0.00000
    404      57.9877      0.00000
    405      58.1296      0.00000
    406      58.2090      0.00000
    407      58.3819      0.00000
    408      58.4881      0.00000
    409      58.5409      0.00000
    410      58.8938      0.00000
    411      58.9478      0.00000
    412      59.0700      0.00000
    413      59.0953      0.00000
    414      59.1417      0.00000
    415      59.2405      0.00000
    416      59.2692      0.00000
    417      59.4116      0.00000
    418      59.5146      0.00000
    419      59.6745      0.00000
    420      59.7100      0.00000
    421      60.0960      0.00000
    422      60.3924      0.00000
    423      60.4789      0.00000
    424      60.6659      0.00000
    425      60.7553      0.00000
    426      60.9837      0.00000
    427      61.0610      0.00000
    428      61.1771      0.00000
    429      61.3394      0.00000
    430      61.4085      0.00000
    431      61.4918      0.00000
    432      61.5975      0.00000
    433      61.6138      0.00000
    434      61.8060      0.00000
    435      61.9084      0.00000
    436      62.0828      0.00000
    437      62.2502      0.00000
    438      62.3778      0.00000
    439      62.5182      0.00000
    440      62.5781      0.00000
    441      62.7398      0.00000
    442      62.8312      0.00000
    443      63.0113      0.00000
    444      63.1145      0.00000
    445      63.2719      0.00000
    446      63.4115      0.00000
    447      63.5424      0.00000
    448      63.7342      0.00000
    449      63.8238      0.00000
    450      63.9065      0.00000
    451      64.0074      0.00000
    452      64.1585      0.00000
    453      64.2166      0.00000
    454      64.3746      0.00000
    455      64.4904      0.00000
    456      64.5827      0.00000
    457      64.7330      0.00000
    458      64.9012      0.00000
    459      65.0093      0.00000
    460      65.1681      0.00000
    461      65.2554      0.00000
    462      65.3350      0.00000
    463      65.4543      0.00000
    464      65.5614      0.00000
    465      65.8069      0.00000
    466      65.9073      0.00000
    467      66.0711      0.00000
    468      66.1203      0.00000
    469      66.3126      0.00000
    470      66.5806      0.00000
    471      66.5981      0.00000
    472      66.7276      0.00000
    473      67.0096      0.00000
    474      67.1215      0.00000
    475      67.3277      0.00000
    476      67.6621      0.00000
    477      67.7733      0.00000
    478      68.0430      0.00000
    479      68.4515      0.00000
    480      68.6685      0.00000
    481      68.9467      0.00000
    482      69.1134      0.00000
    483      69.1640      0.00000
    484      69.4141      0.00000
    485      69.6001      0.00000
    486      69.7568      0.00000
    487      69.9689      0.00000
    488      70.1679      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
 -7.264   0.021   0.015  -0.027  -0.006  -7.489   0.021   0.015
  0.021  -7.224  -0.006  -0.017   0.017   0.021  -7.449  -0.005
  0.015  -0.006  -7.254   0.000   0.018   0.015  -0.005  -7.479
 -0.027  -0.017   0.000  -7.265   0.015  -0.027  -0.017   0.000
 -0.006   0.017   0.018   0.015  -7.273  -0.006   0.017   0.018
 -7.489   0.021   0.015  -0.027  -0.006  -7.703   0.021   0.015
  0.021  -7.449  -0.005  -0.017   0.017   0.021  -7.664  -0.005
  0.015  -0.005  -7.479   0.000   0.018   0.015  -0.005  -7.694
 -0.027  -0.017   0.000  -7.489   0.015  -0.027  -0.017   0.000
 -0.006   0.017   0.018   0.015  -7.498  -0.006   0.017   0.018
  0.013   0.014  -0.011  -0.015   0.015   0.013   0.014  -0.012
  0.026   0.029  -0.023  -0.030   0.030   0.026   0.029  -0.023
 -0.026   0.012   0.012  -0.003   0.018  -0.026   0.013   0.013
 -0.003  -0.017   0.017  -0.025   0.005  -0.003  -0.018   0.017
 -0.021  -0.003   0.024   0.023  -0.040  -0.022  -0.003   0.024
 -0.034   0.017   0.017  -0.003   0.025  -0.035   0.017   0.018
 -0.003  -0.024   0.024  -0.033   0.006  -0.003  -0.024   0.025
 -0.029  -0.003   0.030   0.030  -0.051  -0.029  -0.003   0.031
 total augmentation occupancy for first ion, spin component:           1
  2.499  -0.445  -0.250   0.146  -0.297  -3.571   0.570   0.288  -0.205   0.347  -0.222  -0.006   0.047   0.003   0.038   0.003
 -0.445   1.519  -0.033   0.270   0.163   0.551  -2.408   0.055  -0.351  -0.146   0.126  -0.010  -0.082   0.054   0.022   0.007
 -0.250  -0.033   1.628  -0.375  -0.103   0.295   0.051  -2.394   0.465   0.238   0.174   0.005  -0.069  -0.056   0.040   0.004
  0.146   0.270  -0.375   2.096   0.095  -0.198  -0.364   0.450  -3.192  -0.059   0.181   0.009   0.004   0.090   0.034   0.002
 -0.297   0.163  -0.103   0.095   1.950   0.353  -0.161   0.238  -0.057  -3.043   0.009  -0.025  -0.106   0.004  -0.064   0.007
 -3.571   0.551   0.295  -0.198   0.353   5.536  -0.554  -0.380   0.069  -0.424   0.269   0.024  -0.032  -0.033  -0.069  -0.011
  0.570  -2.408   0.051  -0.364  -0.161  -0.554   4.329  -0.024   0.395   0.100  -0.081   0.029   0.119  -0.073  -0.038  -0.009
  0.288   0.055  -2.394   0.450   0.238  -0.380  -0.024   3.973  -0.584  -0.419  -0.259  -0.014   0.032   0.027  -0.066   0.003
 -0.205  -0.351   0.465  -3.192  -0.057   0.069   0.395  -0.584   5.203  -0.061  -0.197  -0.030  -0.037  -0.100  -0.011   0.001
  0.347  -0.146   0.238  -0.059  -3.043  -0.424   0.100  -0.419  -0.061   5.074   0.088   0.045   0.111  -0.044   0.071  -0.005
 -0.222   0.126   0.174   0.181   0.009   0.269  -0.081  -0.259  -0.197   0.088   1.993  -0.076  -0.058   0.040   0.008   0.003
 -0.006  -0.010   0.005   0.009  -0.025   0.024   0.029  -0.014  -0.030   0.045  -0.076   0.006   0.005  -0.002  -0.001  -0.000
  0.047  -0.082  -0.069   0.004  -0.106  -0.032   0.119   0.032  -0.037   0.111  -0.058   0.005   0.306   0.005  -0.006  -0.034
  0.003   0.054  -0.056   0.090   0.004  -0.033  -0.073   0.027  -0.100  -0.044   0.040  -0.002   0.005   0.255  -0.012  -0.000
  0.038   0.022   0.040   0.034  -0.064  -0.069  -0.038  -0.066  -0.011   0.071   0.008  -0.001  -0.006  -0.012   0.321   0.002
  0.003   0.007   0.004   0.002   0.007  -0.011  -0.009   0.003   0.001  -0.005   0.003  -0.000  -0.034  -0.000   0.002   0.004
  0.001  -0.002   0.004  -0.002  -0.003   0.001   0.001   0.002  -0.003   0.011  -0.002   0.000  -0.000  -0.029   0.000  -0.000
  0.002  -0.002  -0.014  -0.012   0.025  -0.007   0.002   0.024   0.019  -0.040  -0.008  -0.000   0.001   0.001  -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
 -----------------------------------------------------------------------------------------------
   0.170E+01 -.514E+02 -.273E+02   0.467E+00 0.525E+02 0.264E+02   -.634E+00 0.762E+00 -.473E+00   0.843E-02 -.663E-02 -.532E-02
   -.411E+02 -.104E+02 0.482E+01   0.405E+02 0.113E+02 -.683E+01   0.181E+00 0.281E+00 -.101E-01   0.512E-03 0.682E-02 -.920E-02
   -.179E+02 0.431E+00 -.488E+01   0.152E+02 -.175E-01 0.356E+01   0.140E+01 -.143E+01 0.741E+00   -.174E-02 -.630E-02 -.363E-02
   0.788E+02 -.143E+02 0.139E+02   -.793E+02 0.136E+02 -.137E+02   -.777E+00 -.255E+00 0.103E+01   -.133E-02 0.308E-02 0.528E-02
   -.693E+01 0.989E+02 -.963E+02   0.796E+01 -.995E+02 0.963E+02   0.400E+00 0.261E+00 0.131E+00   -.171E-01 0.852E-02 -.517E-02
   0.438E+02 -.114E+03 0.104E+03   -.450E+02 0.115E+03 -.105E+03   -.782E+00 -.626E+00 -.646E+00   -.140E-01 -.134E-01 0.861E-02
   -.993E+02 0.456E+02 -.953E+01   0.993E+02 -.461E+02 0.933E+01   -.396E+00 -.104E+01 -.966E+00   0.128E-02 -.597E-02 0.808E-02
   0.113E+03 0.118E+02 0.455E+02   -.113E+03 -.118E+02 -.439E+02   0.379E+00 0.568E+00 -.252E+00   0.148E-02 -.118E-01 0.906E-02
   0.163E+02 0.606E+02 -.355E+02   -.156E+02 -.604E+02 0.361E+02   -.100E+01 -.276E+00 -.133E+01   0.863E-02 0.113E-02 -.353E-02
   -.263E+02 0.178E+02 0.403E+02   0.261E+02 -.172E+02 -.403E+02   -.452E+00 -.802E+00 0.198E+00   -.647E-02 0.668E-02 0.729E-02
   0.393E+02 0.127E+02 -.385E+01   -.383E+02 -.123E+02 0.432E+01   -.614E+00 -.113E+01 -.792E-01   -.103E-05 0.638E-02 -.349E-02
   -.713E+02 -.520E+02 0.211E+02   0.713E+02 0.522E+02 -.202E+02   0.185E+01 0.276E+00 0.400E+00   0.690E-02 -.295E-02 0.624E-02
   -.562E+01 0.679E+02 0.256E+02   0.709E+01 -.685E+02 -.263E+02   0.294E+00 0.309E-01 0.549E+00   0.127E-01 0.393E-02 0.106E-02
   0.301E+02 -.447E+02 -.709E+02   -.317E+02 0.447E+02 0.710E+02   0.960E-01 0.862E+00 0.926E+00   -.105E-01 -.287E-02 -.245E-02
   0.191E+02 0.352E+02 0.126E+02   -.202E+02 -.362E+02 -.117E+02   0.593E+00 0.873E+00 -.181E+01   -.685E-02 -.136E-04 -.384E-02
   -.742E+02 -.625E+02 -.213E+02   0.749E+02 0.631E+02 0.207E+02   0.225E+00 -.182E+00 0.299E+01   0.568E-02 0.332E-02 -.241E-02
 -----------------------------------------------------------------------------------------------
   -.753E+00 0.184E+01 -.139E+01   0.128E-12 0.213E-13 0.568E-13   0.756E+00 -.182E+01 0.140E+01   -.124E-01 -.101E-01 0.657E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.15935      2.29576      1.10425         1.537310      1.821033     -1.389142
      5.06775      4.88987      1.94303        -0.461532      1.261437     -2.028237
      5.41932      1.86527      1.69687        -1.323068     -1.022105     -0.574946
      1.79648      4.35791      5.28752        -1.223441     -1.018312      1.273191
      3.37110      6.21722      0.04677         1.414779     -0.301490      0.163849
      3.71359      3.06235      3.73444        -1.999703      0.269876     -1.012022
      5.40760      1.49013      5.27389        -0.383444     -1.591986     -1.159633
      1.98150      1.18925      4.75888         0.385047      0.510079      1.394618
      0.50560      6.30606      0.22481        -0.224825     -0.005580     -0.771451
      4.31608      5.65648      4.17455        -0.705419     -0.203489      0.155992
      1.95454      4.80181      2.18845         0.397111     -0.740091      0.387696
      6.35851      3.40994      3.48063         1.893309      0.432951      1.254621
      0.23639      0.25952      3.02345         1.778679     -0.530068     -0.133781
      3.41101      2.97541      0.21562        -1.512622      0.801146      0.958035
      3.09943      0.87243      2.34447        -0.526597     -0.075592     -0.908902
      5.53856      4.01937      6.04846         0.944883      0.396278      2.397734
 -----------------------------------------------------------------------------------
    total drift:                               -0.009534      0.004088      0.007623


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.63206014 eV

  energy  without entropy=     -175.64816131  energy(sigma->0) =     -175.63742720
 
 d Force = 0.5634404E-01[ 0.445E-01, 0.682E-01]  d Energy = 0.5645679E-01-0.113E-03
 d Force =-0.1802300E+01[-0.193E+01,-0.167E+01]  d Ewald  =-0.1802074E+01-0.226E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9857

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.632060  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.693148 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.975
     LOOP+:  cpu time    3.51: real time    3.53


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.42: real time    1.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.46

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5035674E-01  (-0.1801733E-03)
 number of electron     111.9999974 magnetization 
 augmentation part       25.2130076 magnetization 

 Broyden mixing:
  rms(total) = 0.33741E-02    rms(broyden)= 0.33187E-02
  rms(prec ) = 0.63265E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.41715420
  -Hartree energ DENC   =      -966.61000038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10282184
  PAW double counting   =     15296.15281568   -14443.78072473
  entropy T*S    EENTRO =         0.01052033
  eigenvalues    EBANDS =      -255.26619610
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.68243077 eV

  energy without entropy =     -175.69295110  energy(sigma->0) =     -175.68593755


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




----------------------------------------- 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    0.39: 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  :   975
 total energy-change (2. order) :-0.2626076E-03  (-0.3064849E-03)
 number of electron     111.9999974 magnetization 
 augmentation part       25.2136759 magnetization 

 Broyden mixing:
  rms(total) = 0.37936E-02    rms(broyden)= 0.37867E-02
  rms(prec ) = 0.81877E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4447
  0.4447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.41715420
  -Hartree energ DENC   =      -966.59017131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10366356
  PAW double counting   =     15296.24572269   -14443.87611561
  entropy T*S    EENTRO =         0.01083549
  eigenvalues    EBANDS =      -255.28327734
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.68269338 eV

  energy without entropy =     -175.69352887  energy(sigma->0) =     -175.68630521


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




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


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

 eigenvalue-minimisations  :   788
 total energy-change (2. order) : 0.3470866E-04  (-0.7671494E-05)
 number of electron     111.9999974 magnetization 
 augmentation part       25.2136759 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.41715420
  -Hartree energ DENC   =      -966.59781150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10318443
  PAW double counting   =     15296.29665274   -14443.92743060
  entropy T*S    EENTRO =         0.01075822
  eigenvalues    EBANDS =      -255.27561935
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.68265867 eV

  energy without entropy =     -175.69341689  energy(sigma->0) =     -175.68624474


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




 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 -36.6405       2 -36.5819       3 -36.5486       4 -36.5179       5 -33.7547
       6 -34.0775       7 -33.8685       8 -33.6467       9 -35.0042      10 -34.1828
      11 -35.1243      12 -34.4881      13 -38.7578      14 -39.0024      15 -38.4775
      16 -38.3932
 
 
 
 E-fermi :   6.6934     XC(G=0): -12.6518     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7229      2.00000
      2     -24.6368      2.00000
      3     -24.5016      2.00000
      4     -24.4858      2.00000
      5     -24.3364      2.00000
      6     -24.2453      2.00000
      7     -24.2029      2.00000
      8     -24.0864      2.00000
      9     -24.0025      2.00000
     10     -23.9519      2.00000
     11     -23.8899      2.00000
     12     -23.5576      2.00000
     13      -1.3643      2.00000
     14       1.2899      2.00000
     15       1.3426      2.00000
     16       1.4258      2.00000
     17       1.7123      2.00000
     18       1.7456      2.00000
     19       1.9259      2.00000
     20       2.0685      2.00000
     21       2.2128      2.00000
     22       2.2466      2.00000
     23       2.2804      2.00000
     24       2.6226      2.00000
     25       2.6997      2.00000
     26       2.8714      2.00000
     27       2.9681      2.00000
     28       3.1710      2.00000
     29       3.2167      2.00000
     30       3.3347      2.00000
     31       3.4738      2.00000
     32       3.5251      2.00000
     33       3.7115      2.00000
     34       3.7746      2.00000
     35       3.8338      2.00000
     36       3.9199      2.00000
     37       4.0452      2.00000
     38       4.1223      2.00000
     39       4.2568      2.00000
     40       4.3700      2.00000
     41       4.4805      2.00000
     42       4.6026      2.00000
     43       4.6291      2.00000
     44       4.8085      2.00000
     45       4.9068      2.00000
     46       5.0437      2.00000
     47       5.0592      2.00000
     48       5.3526      2.00000
     49       5.5204      2.00000
     50       5.5666      2.00000
     51       5.7003      2.00000
     52       5.7823      2.00000
     53       5.8419      2.00000
     54       6.0398      2.00000
     55       6.3175      2.00000
     56       6.5296      2.02180
     57       6.7706     -0.02161
     58       6.9517     -0.00019
     59       7.0138     -0.00000
     60       7.2091     -0.00000
     61       7.3591     -0.00000
     62       7.4511     -0.00000
     63       7.5449     -0.00000
     64       7.7564     -0.00000
     65       7.8153     -0.00000
     66       7.9955     -0.00000
     67       8.0597     -0.00000
     68       8.1178     -0.00000
     69       8.2927     -0.00000
     70       8.4054     -0.00000
     71       8.5278     -0.00000
     72       8.6676     -0.00000
     73       8.8050     -0.00000
     74       8.8849     -0.00000
     75       9.0610      0.00000
     76       9.1646      0.00000
     77       9.3399      0.00000
     78       9.4047      0.00000
     79       9.5184      0.00000
     80       9.6418      0.00000
     81       9.7701      0.00000
     82       9.8671      0.00000
     83      10.0162      0.00000
     84      10.0655      0.00000
     85      10.2005      0.00000
     86      10.3238      0.00000
     87      10.4359      0.00000
     88      10.5406      0.00000
     89      10.5773      0.00000
     90      10.7547      0.00000
     91      10.9150      0.00000
     92      10.9389      0.00000
     93      11.0049      0.00000
     94      11.0509      0.00000
     95      11.2722      0.00000
     96      11.4853      0.00000
     97      11.5963      0.00000
     98      11.6731      0.00000
     99      11.7473      0.00000
    100      12.0543      0.00000
    101      12.0983      0.00000
    102      12.3497      0.00000
    103      12.7019      0.00000
    104      13.0797      0.00000
    105      13.8578      0.00000
    106      14.6442      0.00000
    107      14.8440      0.00000
    108      15.8580      0.00000
    109      16.1920      0.00000
    110      16.5065      0.00000
    111      16.7013      0.00000
    112      16.7739      0.00000
    113      17.0292      0.00000
    114      17.4487      0.00000
    115      17.5414      0.00000
    116      17.8237      0.00000
    117      17.9770      0.00000
    118      18.6411      0.00000
    119      18.9231      0.00000
    120      19.0907      0.00000
    121      19.2468      0.00000
    122      19.5188      0.00000
    123      19.8877      0.00000
    124      19.9001      0.00000
    125      19.9995      0.00000
    126      20.1310      0.00000
    127      20.4266      0.00000
    128      20.5848      0.00000
    129      20.7277      0.00000
    130      20.8521      0.00000
    131      20.9766      0.00000
    132      21.3575      0.00000
    133      21.4480      0.00000
    134      21.6663      0.00000
    135      21.6958      0.00000
    136      21.9200      0.00000
    137      22.1024      0.00000
    138      22.2410      0.00000
    139      22.5263      0.00000
    140      22.6775      0.00000
    141      22.7507      0.00000
    142      23.2143      0.00000
    143      23.2226      0.00000
    144      23.4003      0.00000
    145      23.6241      0.00000
    146      23.6420      0.00000
    147      23.7317      0.00000
    148      24.1421      0.00000
    149      24.2291      0.00000
    150      24.2675      0.00000
    151      24.5224      0.00000
    152      24.6931      0.00000
    153      24.8153      0.00000
    154      25.1338      0.00000
    155      25.2657      0.00000
    156      25.4721      0.00000
    157      25.6575      0.00000
    158      25.8118      0.00000
    159      25.9661      0.00000
    160      26.0911      0.00000
    161      26.4088      0.00000
    162      26.6134      0.00000
    163      26.8623      0.00000
    164      27.0609      0.00000
    165      27.2397      0.00000
    166      27.5803      0.00000
    167      27.5925      0.00000
    168      27.8853      0.00000
    169      28.0232      0.00000
    170      28.1570      0.00000
    171      28.4851      0.00000
    172      28.5832      0.00000
    173      28.8156      0.00000
    174      28.8687      0.00000
    175      29.0644      0.00000
    176      29.2759      0.00000
    177      29.2957      0.00000
    178      29.7227      0.00000
    179      29.8222      0.00000
    180      30.0630      0.00000
    181      30.2269      0.00000
    182      30.4210      0.00000
    183      30.6571      0.00000
    184      30.6980      0.00000
    185      31.0756      0.00000
    186      31.3285      0.00000
    187      31.4838      0.00000
    188      31.7873      0.00000
    189      31.9338      0.00000
    190      32.1625      0.00000
    191      32.3978      0.00000
    192      32.5977      0.00000
    193      32.7644      0.00000
    194      33.0036      0.00000
    195      33.1419      0.00000
    196      33.3197      0.00000
    197      33.5396      0.00000
    198      33.6084      0.00000
    199      33.6094      0.00000
    200      33.7672      0.00000
    201      33.9208      0.00000
    202      33.9902      0.00000
    203      34.1298      0.00000
    204      34.2078      0.00000
    205      34.2685      0.00000
    206      34.3410      0.00000
    207      34.4298      0.00000
    208      34.4917      0.00000
    209      34.6352      0.00000
    210      34.8435      0.00000
    211      34.9623      0.00000
    212      35.0205      0.00000
    213      35.2468      0.00000
    214      35.3592      0.00000
    215      35.6801      0.00000
    216      35.8747      0.00000
    217      36.0814      0.00000
    218      36.1835      0.00000
    219      36.3070      0.00000
    220      36.4339      0.00000
    221      36.5350      0.00000
    222      36.6941      0.00000
    223      36.8248      0.00000
    224      37.1430      0.00000
    225      37.3106      0.00000
    226      37.4677      0.00000
    227      37.5466      0.00000
    228      37.5781      0.00000
    229      37.7896      0.00000
    230      37.9644      0.00000
    231      38.3042      0.00000
    232      38.3317      0.00000
    233      38.5136      0.00000
    234      38.6291      0.00000
    235      38.7918      0.00000
    236      38.8692      0.00000
    237      38.9336      0.00000
    238      39.0622      0.00000
    239      39.1898      0.00000
    240      39.3396      0.00000
    241      39.5275      0.00000
    242      39.6261      0.00000
    243      39.6925      0.00000
    244      39.8334      0.00000
    245      39.9231      0.00000
    246      40.0907      0.00000
    247      40.3392      0.00000
    248      40.4115      0.00000
    249      40.5506      0.00000
    250      40.7844      0.00000
    251      40.8315      0.00000
    252      41.0703      0.00000
    253      41.1643      0.00000
    254      41.3268      0.00000
    255      41.3585      0.00000
    256      41.4039      0.00000
    257      41.4877      0.00000
    258      41.5735      0.00000
    259      41.5996      0.00000
    260      41.6102      0.00000
    261      41.6849      0.00000
    262      41.6891      0.00000
    263      41.7141      0.00000
    264      41.7688      0.00000
    265      41.8036      0.00000
    266      41.8546      0.00000
    267      41.8893      0.00000
    268      41.9140      0.00000
    269      41.9363      0.00000
    270      41.9440      0.00000
    271      41.9636      0.00000
    272      41.9937      0.00000
    273      42.0446      0.00000
    274      42.0686      0.00000
    275      42.1209      0.00000
    276      42.1323      0.00000
    277      42.1523      0.00000
    278      42.1593      0.00000
    279      42.2106      0.00000
    280      42.2314      0.00000
    281      42.2659      0.00000
    282      42.2923      0.00000
    283      42.3321      0.00000
    284      42.3854      0.00000
    285      42.4746      0.00000
    286      42.5643      0.00000
    287      42.6085      0.00000
    288      42.6833      0.00000
    289      42.6940      0.00000
    290      42.7544      0.00000
    291      42.9069      0.00000
    292      42.9557      0.00000
    293      43.1160      0.00000
    294      43.2821      0.00000
    295      43.4447      0.00000
    296      43.5812      0.00000
    297      43.7083      0.00000
    298      43.8803      0.00000
    299      44.0099      0.00000
    300      44.2582      0.00000
    301      44.3740      0.00000
    302      44.5491      0.00000
    303      44.6913      0.00000
    304      44.7893      0.00000
    305      44.8856      0.00000
    306      45.1009      0.00000
    307      45.2084      0.00000
    308      45.3430      0.00000
    309      45.5907      0.00000
    310      45.8190      0.00000
    311      46.0284      0.00000
    312      46.0466      0.00000
    313      46.1872      0.00000
    314      46.2513      0.00000
    315      46.4845      0.00000
    316      46.5601      0.00000
    317      46.6254      0.00000
    318      46.8344      0.00000
    319      46.9187      0.00000
    320      47.0252      0.00000
    321      47.0887      0.00000
    322      47.1374      0.00000
    323      47.2905      0.00000
    324      47.4196      0.00000
    325      47.4531      0.00000
    326      47.5361      0.00000
    327      47.5988      0.00000
    328      47.6035      0.00000
    329      47.7227      0.00000
    330      47.7514      0.00000
    331      47.8087      0.00000
    332      47.8466      0.00000
    333      47.9975      0.00000
    334      48.0769      0.00000
    335      48.0986      0.00000
    336      48.2087      0.00000
    337      48.4058      0.00000
    338      48.5153      0.00000
    339      48.6802      0.00000
    340      48.7422      0.00000
    341      48.8618      0.00000
    342      49.1905      0.00000
    343      49.2294      0.00000
    344      49.3334      0.00000
    345      49.5639      0.00000
    346      49.6517      0.00000
    347      49.9364      0.00000
    348      50.0224      0.00000
    349      50.2067      0.00000
    350      50.4087      0.00000
    351      50.4730      0.00000
    352      50.6043      0.00000
    353      50.8082      0.00000
    354      50.9307      0.00000
    355      51.2195      0.00000
    356      51.2971      0.00000
    357      51.4310      0.00000
    358      51.6474      0.00000
    359      51.7716      0.00000
    360      51.9742      0.00000
    361      52.0431      0.00000
    362      52.2402      0.00000
    363      52.4754      0.00000
    364      52.5304      0.00000
    365      52.6640      0.00000
    366      52.7634      0.00000
    367      52.8499      0.00000
    368      53.1308      0.00000
    369      53.1768      0.00000
    370      53.2678      0.00000
    371      53.4943      0.00000
    372      53.5960      0.00000
    373      53.7440      0.00000
    374      53.9071      0.00000
    375      53.9735      0.00000
    376      54.0801      0.00000
    377      54.1560      0.00000
    378      54.3787      0.00000
    379      54.6434      0.00000
    380      54.7314      0.00000
    381      54.7514      0.00000
    382      54.9454      0.00000
    383      55.0181      0.00000
    384      55.3945      0.00000
    385      55.4544      0.00000
    386      55.4804      0.00000
    387      55.6160      0.00000
    388      55.6618      0.00000
    389      55.7923      0.00000
    390      55.9949      0.00000
    391      56.0279      0.00000
    392      56.1412      0.00000
    393      56.2988      0.00000
    394      56.6347      0.00000
    395      56.7770      0.00000
    396      56.9083      0.00000
    397      56.9548      0.00000
    398      57.0266      0.00000
    399      57.2584      0.00000
    400      57.3766      0.00000
    401      57.3991      0.00000
    402      57.5095      0.00000
    403      57.6747      0.00000
    404      57.9795      0.00000
    405      58.1119      0.00000
    406      58.2153      0.00000
    407      58.3850      0.00000
    408      58.5150      0.00000
    409      58.5417      0.00000
    410      58.8987      0.00000
    411      58.9412      0.00000
    412      59.0508      0.00000
    413      59.0960      0.00000
    414      59.1383      0.00000
    415      59.2431      0.00000
    416      59.2548      0.00000
    417      59.4420      0.00000
    418      59.5145      0.00000
    419      59.6681      0.00000
    420      59.7258      0.00000
    421      60.1077      0.00000
    422      60.3971      0.00000
    423      60.4823      0.00000
    424      60.6489      0.00000
    425      60.7528      0.00000
    426      61.0024      0.00000
    427      61.0496      0.00000
    428      61.1710      0.00000
    429      61.3365      0.00000
    430      61.4125      0.00000
    431      61.4850      0.00000
    432      61.5860      0.00000
    433      61.6140      0.00000
    434      61.8068      0.00000
    435      61.9035      0.00000
    436      62.0873      0.00000
    437      62.2438      0.00000
    438      62.3761      0.00000
    439      62.5123      0.00000
    440      62.5690      0.00000
    441      62.7343      0.00000
    442      62.8362      0.00000
    443      63.0203      0.00000
    444      63.1153      0.00000
    445      63.2772      0.00000
    446      63.4243      0.00000
    447      63.5281      0.00000
    448      63.7252      0.00000
    449      63.8305      0.00000
    450      63.9020      0.00000
    451      63.9975      0.00000
    452      64.1501      0.00000
    453      64.2400      0.00000
    454      64.3775      0.00000
    455      64.4849      0.00000
    456      64.5994      0.00000
    457      64.7189      0.00000
    458      64.9019      0.00000
    459      65.0095      0.00000
    460      65.1557      0.00000
    461      65.2672      0.00000
    462      65.3379      0.00000
    463      65.4483      0.00000
    464      65.5619      0.00000
    465      65.8266      0.00000
    466      65.9209      0.00000
    467      66.0684      0.00000
    468      66.1272      0.00000
    469      66.2991      0.00000
    470      66.5662      0.00000
    471      66.6168      0.00000
    472      66.7343      0.00000
    473      67.0176      0.00000
    474      67.1122      0.00000
    475      67.3310      0.00000
    476      67.6675      0.00000
    477      67.7855      0.00000
    478      68.0322      0.00000
    479      68.4642      0.00000
    480      68.6490      0.00000
    481      68.9261      0.00000
    482      69.1131      0.00000
    483      69.1810      0.00000
    484      69.4139      0.00000
    485      69.5723      0.00000
    486      69.7373      0.00000
    487      69.9864      0.00000
    488      70.0620      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
 -7.264   0.022   0.016  -0.027  -0.006  -7.489   0.022   0.016
  0.022  -7.224  -0.006  -0.018   0.017   0.022  -7.449  -0.005
  0.016  -0.006  -7.254   0.001   0.018   0.016  -0.005  -7.479
 -0.027  -0.018   0.001  -7.265   0.016  -0.027  -0.018   0.001
 -0.006   0.017   0.018   0.016  -7.273  -0.006   0.017   0.018
 -7.489   0.022   0.016  -0.027  -0.006  -7.703   0.022   0.016
  0.022  -7.449  -0.005  -0.018   0.017   0.022  -7.664  -0.005
  0.016  -0.005  -7.479   0.001   0.018   0.016  -0.005  -7.694
 -0.027  -0.018   0.001  -7.490   0.016  -0.027  -0.017   0.001
 -0.006   0.017   0.018   0.016  -7.498  -0.006   0.017   0.018
  0.013   0.014  -0.011  -0.016   0.015   0.014   0.014  -0.012
  0.027   0.029  -0.023  -0.032   0.030   0.027   0.029  -0.023
 -0.026   0.013   0.012  -0.003   0.017  -0.026   0.013   0.012
 -0.003  -0.017   0.017  -0.025   0.005  -0.003  -0.017   0.017
 -0.020  -0.003   0.023   0.023  -0.040  -0.021  -0.003   0.024
 -0.034   0.017   0.016  -0.003   0.024  -0.035   0.017   0.017
 -0.003  -0.023   0.024  -0.033   0.007  -0.003  -0.023   0.024
 -0.028  -0.003   0.030   0.030  -0.051  -0.028  -0.003   0.031
 total augmentation occupancy for first ion, spin component:           1
  2.483  -0.450  -0.248   0.144  -0.293  -3.551   0.576   0.287  -0.201   0.344  -0.222  -0.007   0.044   0.005   0.033   0.004
 -0.450   1.522  -0.036   0.264   0.161   0.557  -2.415   0.058  -0.345  -0.145   0.127  -0.010  -0.077   0.051   0.023   0.006
 -0.248  -0.036   1.628  -0.380  -0.101   0.294   0.054  -2.389   0.473   0.236   0.169   0.005  -0.068  -0.057   0.039   0.004
  0.144   0.264  -0.380   2.085   0.087  -0.195  -0.358   0.458  -3.180  -0.047   0.189   0.010   0.005   0.086   0.038   0.002
 -0.293   0.161  -0.101   0.087   1.937   0.349  -0.159   0.236  -0.045  -3.026   0.011  -0.025  -0.105   0.004  -0.062   0.007
 -3.551   0.557   0.294  -0.195   0.349   5.510  -0.562  -0.377   0.064  -0.420   0.265   0.025  -0.030  -0.034  -0.064  -0.011
  0.576  -2.415   0.054  -0.358  -0.159  -0.562   4.337  -0.026   0.386   0.099  -0.084   0.029   0.113  -0.067  -0.039  -0.008
  0.287   0.058  -2.389   0.458   0.236  -0.377  -0.026   3.967  -0.596  -0.417  -0.251  -0.014   0.031   0.027  -0.064   0.003
 -0.201  -0.345   0.473  -3.180  -0.045   0.064   0.386  -0.596   5.189  -0.075  -0.202  -0.031  -0.038  -0.097  -0.014   0.001
  0.344  -0.145   0.236  -0.047  -3.026  -0.420   0.099  -0.417  -0.075   5.053   0.086   0.045   0.108  -0.044   0.070  -0.005
 -0.222   0.127   0.169   0.189   0.011   0.265  -0.084  -0.251  -0.202   0.086   1.990  -0.076  -0.054   0.037   0.007   0.003
 -0.007  -0.010   0.005   0.010  -0.025   0.025   0.029  -0.014  -0.031   0.045  -0.076   0.006   0.005  -0.002  -0.001  -0.000
  0.044  -0.077  -0.068   0.005  -0.105  -0.030   0.113   0.031  -0.038   0.108  -0.054   0.005   0.306   0.004  -0.007  -0.034
  0.005   0.051  -0.057   0.086   0.004  -0.034  -0.067   0.027  -0.097  -0.044   0.037  -0.002   0.004   0.254  -0.012   0.000
  0.033   0.023   0.039   0.038  -0.062  -0.064  -0.039  -0.064  -0.014   0.070   0.007  -0.001  -0.007  -0.012   0.320   0.002
  0.004   0.006   0.004   0.002   0.007  -0.011  -0.008   0.003   0.001  -0.005   0.003  -0.000  -0.034   0.000   0.002   0.004
  0.001  -0.002   0.004  -0.001  -0.004   0.002   0.000   0.002  -0.003   0.011  -0.001   0.000   0.000  -0.029   0.000  -0.000
  0.003  -0.002  -0.013  -0.013   0.025  -0.007   0.002   0.023   0.020  -0.040  -0.008  -0.000   0.001   0.001  -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
 -----------------------------------------------------------------------------------------------
   0.246E+01 -.508E+02 -.285E+02   -.292E+00 0.519E+02 0.275E+02   -.589E+00 0.666E+00 -.372E+00   -.248E-02 0.816E-03 0.447E-02
   -.417E+02 -.974E+01 0.541E+01   0.411E+02 0.107E+02 -.745E+01   0.280E+00 0.299E+00 -.730E-01   -.234E-02 -.223E-02 0.663E-02
   -.178E+02 0.188E+00 -.342E+01   0.151E+02 0.150E+00 0.197E+01   0.138E+01 -.141E+01 0.653E+00   -.935E-03 -.205E-04 0.105E-02
   0.798E+02 -.150E+02 0.144E+02   -.803E+02 0.143E+02 -.142E+02   -.739E+00 -.207E+00 0.925E+00   0.443E-02 0.476E-03 -.276E-02
   -.822E+01 0.101E+03 -.992E+02   0.933E+01 -.102E+03 0.995E+02   0.389E+00 0.306E+00 0.637E-01   0.134E-01 0.144E-02 0.412E-02
   0.437E+02 -.113E+03 0.105E+03   -.449E+02 0.113E+03 -.106E+03   -.778E+00 -.588E+00 -.622E+00   0.734E-02 0.250E-02 -.182E-02
   -.102E+03 0.432E+02 -.990E+01   0.102E+03 -.435E+02 0.980E+01   -.367E+00 -.109E+01 -.958E+00   -.169E-02 -.668E-03 -.356E-02
   0.117E+03 0.102E+02 0.495E+02   -.117E+03 -.101E+02 -.483E+02   0.372E+00 0.480E+00 -.155E+00   0.177E-02 0.844E-02 -.942E-02
   0.174E+02 0.598E+02 -.361E+02   -.167E+02 -.595E+02 0.367E+02   -.104E+01 -.190E+00 -.130E+01   -.443E-02 0.253E-02 0.238E-02
   -.268E+02 0.190E+02 0.408E+02   0.266E+02 -.184E+02 -.408E+02   -.447E+00 -.886E+00 0.210E+00   0.269E-02 -.167E-02 -.365E-02
   0.403E+02 0.127E+02 -.432E+01   -.393E+02 -.123E+02 0.476E+01   -.694E+00 -.111E+01 -.665E-01   0.157E-02 -.231E-02 0.112E-02
   -.712E+02 -.521E+02 0.206E+02   0.713E+02 0.523E+02 -.196E+02   0.178E+01 0.351E+00 0.455E+00   -.432E-02 0.101E-02 -.437E-02
   -.736E+01 0.676E+02 0.256E+02   0.890E+01 -.681E+02 -.263E+02   0.348E+00 0.817E-02 0.596E+00   -.872E-02 -.382E-03 -.469E-03
   0.286E+02 -.447E+02 -.725E+02   -.301E+02 0.446E+02 0.726E+02   0.102E+00 0.834E+00 0.101E+01   0.659E-02 -.248E-02 0.279E-02
   0.197E+02 0.337E+02 0.116E+02   -.208E+02 -.346E+02 -.106E+02   0.583E+00 0.974E+00 -.176E+01   0.419E-02 0.329E-03 0.119E-02
   -.738E+02 -.606E+02 -.208E+02   0.746E+02 0.611E+02 0.202E+02   0.135E+00 -.237E+00 0.294E+01   -.756E-02 -.312E-02 0.145E-02
 -----------------------------------------------------------------------------------------------
   -.732E+00 0.180E+01 -.153E+01   0.568E-13 -.213E-13 -.213E-13   0.714E+00 -.180E+01 0.154E+01   0.948E-02 0.466E-02 -.861E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16031      2.29837      1.09783         1.572865      1.691878     -1.312507
      5.06013      4.89711      1.94842        -0.320429      1.225799     -2.110173
      5.42292      1.86944      1.70508        -1.398462     -1.074946     -0.793756
      1.79906      4.34861      5.29558        -1.256591     -0.920612      1.118563
      3.36841      6.22490      0.04196         1.510949     -0.400783      0.346536
      3.71047      3.06811      3.73114        -1.970351      0.147597     -1.010671
      5.40043      1.48465      5.27072        -0.238385     -1.394601     -1.065041
      1.98720      1.18670      4.76814         0.198728      0.576140      1.050148
      0.50753      6.30026      0.22143        -0.292623      0.132364     -0.723408
      4.31131      5.65856      4.17777        -0.690464     -0.310150      0.158128
      1.95726      4.80159      2.18557         0.327251     -0.699995      0.376137
      6.36099      3.40616      3.47821         1.791704      0.553878      1.383233
      0.23076      0.25905      3.02576         1.884559     -0.557351     -0.079845
      3.41452      2.98034      0.20825        -1.434732      0.704174      1.124533
      3.09745      0.86451      2.34302        -0.547420      0.094349     -0.800909
      5.54423      4.02526      6.05341         0.855088      0.239726      2.346899
 -----------------------------------------------------------------------------------
    total drift:                               -0.008314      0.007467      0.007870


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.68265867 eV

  energy  without entropy=     -175.69341689  energy(sigma->0) =     -175.68624474
 
 d Force = 0.5054075E-01[ 0.384E-01, 0.627E-01]  d Energy = 0.5059853E-01-0.578E-04
 d Force =-0.1812061E+01[-0.194E+01,-0.168E+01]  d Ewald  =-0.1811837E+01-0.224E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9871

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.682659  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.743747 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= 1.974 BETA=-0.980
     LOOP+:  cpu time    3.54: real time    3.56


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.40: real time    1.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4350521E-01  (-0.9361593E-04)
 number of electron     111.9999975 magnetization 
 augmentation part       25.2143139 magnetization 

 Broyden mixing:
  rms(total) = 0.51213E-02    rms(broyden)= 0.51132E-02
  rms(prec ) = 0.84016E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.60682201
  -Hartree energ DENC   =      -968.40475433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.10026727
  PAW double counting   =     15302.75196177   -14450.37183264
  entropy T*S    EENTRO =         0.00768172
  eigenvalues    EBANDS =      -255.33329629
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.72619859 eV

  energy without entropy =     -175.73388031  energy(sigma->0) =     -175.72875916


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




----------------------------------------- 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    0.39: 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) :-0.3281865E-03  (-0.3834041E-03)
 number of electron     111.9999975 magnetization 
 augmentation part       25.2131529 magnetization 

 Broyden mixing:
  rms(total) = 0.42349E-02    rms(broyden)= 0.42302E-02
  rms(prec ) = 0.86641E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6728
  0.6728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.60682201
  -Hartree energ DENC   =      -968.48080313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09737377
  PAW double counting   =     15303.21927453   -14450.83991083
  entropy T*S    EENTRO =         0.00794514
  eigenvalues    EBANDS =      -255.25996717
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.72652677 eV

  energy without entropy =     -175.73447191  energy(sigma->0) =     -175.72917515


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: real time    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.64: real time    0.65

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.2793187E-04  (-0.8951506E-05)
 number of electron     111.9999975 magnetization 
 augmentation part       25.2131529 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.60682201
  -Hartree energ DENC   =      -968.42616884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09942142
  PAW double counting   =     15303.19279024   -14450.81610892
  entropy T*S    EENTRO =         0.00789338
  eigenvalues    EBANDS =      -255.30979174
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.72649884 eV

  energy without entropy =     -175.73439222  energy(sigma->0) =     -175.72912997


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




 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 -36.6399       2 -36.5845       3 -36.5446       4 -36.5190       5 -33.7344
       6 -34.0795       7 -33.8781       8 -33.6451       9 -35.0002      10 -34.1745
      11 -35.1235      12 -34.4959      13 -38.7702      14 -39.0035      15 -38.4793
      16 -38.3930
 
 
 
 E-fermi :   6.7126     XC(G=0): -12.6516     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7209      2.00000
      2     -24.6371      2.00000
      3     -24.5169      2.00000
      4     -24.4857      2.00000
      5     -24.3403      2.00000
      6     -24.2480      2.00000
      7     -24.1943      2.00000
      8     -24.0934      2.00000
      9     -23.9936      2.00000
     10     -23.9481      2.00000
     11     -23.8924      2.00000
     12     -23.5292      2.00000
     13      -1.3636      2.00000
     14       1.2890      2.00000
     15       1.3480      2.00000
     16       1.4331      2.00000
     17       1.7088      2.00000
     18       1.7484      2.00000
     19       1.9275      2.00000
     20       2.0664      2.00000
     21       2.2141      2.00000
     22       2.2457      2.00000
     23       2.2840      2.00000
     24       2.6245      2.00000
     25       2.6973      2.00000
     26       2.8689      2.00000
     27       2.9679      2.00000
     28       3.1661      2.00000
     29       3.2185      2.00000
     30       3.3288      2.00000
     31       3.4777      2.00000
     32       3.5220      2.00000
     33       3.7193      2.00000
     34       3.7811      2.00000
     35       3.8352      2.00000
     36       3.9262      2.00000
     37       4.0479      2.00000
     38       4.1178      2.00000
     39       4.2504      2.00000
     40       4.3693      2.00000
     41       4.4719      2.00000
     42       4.6083      2.00000
     43       4.6265      2.00000
     44       4.8063      2.00000
     45       4.9048      2.00000
     46       5.0330      2.00000
     47       5.0518      2.00000
     48       5.3470      2.00000
     49       5.5086      2.00000
     50       5.5712      2.00000
     51       5.7016      2.00000
     52       5.7808      2.00000
     53       5.8363      2.00000
     54       6.0298      2.00000
     55       6.3194      2.00000
     56       6.5288      2.01015
     57       6.7872     -0.00976
     58       6.9601     -0.00038
     59       7.0170     -0.00001
     60       7.2058     -0.00000
     61       7.3601     -0.00000
     62       7.4573     -0.00000
     63       7.5424     -0.00000
     64       7.7688     -0.00000
     65       7.8163     -0.00000
     66       8.0005     -0.00000
     67       8.0567     -0.00000
     68       8.1121     -0.00000
     69       8.2989     -0.00000
     70       8.3962     -0.00000
     71       8.5257     -0.00000
     72       8.6643     -0.00000
     73       8.8027     -0.00000
     74       8.9016     -0.00000
     75       9.0605     -0.00000
     76       9.1666      0.00000
     77       9.3481      0.00000
     78       9.4088      0.00000
     79       9.5183      0.00000
     80       9.6343      0.00000
     81       9.7888      0.00000
     82       9.8711      0.00000
     83      10.0130      0.00000
     84      10.0636      0.00000
     85      10.1990      0.00000
     86      10.3191      0.00000
     87      10.4377      0.00000
     88      10.5271      0.00000
     89      10.5885      0.00000
     90      10.7537      0.00000
     91      10.9075      0.00000
     92      10.9397      0.00000
     93      10.9897      0.00000
     94      11.0534      0.00000
     95      11.2652      0.00000
     96      11.4756      0.00000
     97      11.6100      0.00000
     98      11.6838      0.00000
     99      11.7397      0.00000
    100      12.0607      0.00000
    101      12.0998      0.00000
    102      12.3490      0.00000
    103      12.6950      0.00000
    104      13.0881      0.00000
    105      13.8600      0.00000
    106      14.6201      0.00000
    107      14.8355      0.00000
    108      15.8479      0.00000
    109      16.1902      0.00000
    110      16.5055      0.00000
    111      16.7129      0.00000
    112      16.7804      0.00000
    113      17.0266      0.00000
    114      17.4533      0.00000
    115      17.5395      0.00000
    116      17.8312      0.00000
    117      17.9766      0.00000
    118      18.6464      0.00000
    119      18.9468      0.00000
    120      19.0984      0.00000
    121      19.2759      0.00000
    122      19.5171      0.00000
    123      19.8850      0.00000
    124      19.8983      0.00000
    125      20.0048      0.00000
    126      20.1239      0.00000
    127      20.4251      0.00000
    128      20.5776      0.00000
    129      20.7262      0.00000
    130      20.8615      0.00000
    131      20.9633      0.00000
    132      21.3367      0.00000
    133      21.4394      0.00000
    134      21.6543      0.00000
    135      21.7019      0.00000
    136      21.9188      0.00000
    137      22.1040      0.00000
    138      22.2381      0.00000
    139      22.5265      0.00000
    140      22.6627      0.00000
    141      22.7397      0.00000
    142      23.2003      0.00000
    143      23.2326      0.00000
    144      23.4122      0.00000
    145      23.6002      0.00000
    146      23.6516      0.00000
    147      23.7176      0.00000
    148      24.1368      0.00000
    149      24.2141      0.00000
    150      24.2530      0.00000
    151      24.5282      0.00000
    152      24.6775      0.00000
    153      24.8218      0.00000
    154      25.1402      0.00000
    155      25.2860      0.00000
    156      25.4685      0.00000
    157      25.6479      0.00000
    158      25.7978      0.00000
    159      25.9720      0.00000
    160      26.1126      0.00000
    161      26.4131      0.00000
    162      26.6419      0.00000
    163      26.8848      0.00000
    164      27.0710      0.00000
    165      27.2481      0.00000
    166      27.5716      0.00000
    167      27.5944      0.00000
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    244      39.8114      0.00000
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    246      40.0813      0.00000
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    272      41.9964      0.00000
    273      42.0467      0.00000
    274      42.0723      0.00000
    275      42.1176      0.00000
    276      42.1323      0.00000
    277      42.1550      0.00000
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    300      44.2621      0.00000
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    332      47.8480      0.00000
    333      47.9976      0.00000
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    336      48.2256      0.00000
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    338      48.4951      0.00000
    339      48.6552      0.00000
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    342      49.2049      0.00000
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    400      57.3756      0.00000
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    420      59.7476      0.00000
    421      60.1170      0.00000
    422      60.4040      0.00000
    423      60.4816      0.00000
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    426      61.0185      0.00000
    427      61.0395      0.00000
    428      61.1566      0.00000
    429      61.3345      0.00000
    430      61.4106      0.00000
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    432      61.5774      0.00000
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    436      62.0899      0.00000
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    439      62.5078      0.00000
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    441      62.7286      0.00000
    442      62.8425      0.00000
    443      63.0352      0.00000
    444      63.1156      0.00000
    445      63.2851      0.00000
    446      63.4373      0.00000
    447      63.5194      0.00000
    448      63.7196      0.00000
    449      63.8331      0.00000
    450      63.8964      0.00000
    451      63.9874      0.00000
    452      64.1429      0.00000
    453      64.2593      0.00000
    454      64.3755      0.00000
    455      64.4869      0.00000
    456      64.6168      0.00000
    457      64.7062      0.00000
    458      64.9002      0.00000
    459      65.0061      0.00000
    460      65.1427      0.00000
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    467      66.0706      0.00000
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    473      67.0279      0.00000
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    477      67.7999      0.00000
    478      68.0234      0.00000
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    480      68.6303      0.00000
    481      68.9156      0.00000
    482      69.1257      0.00000
    483      69.2021      0.00000
    484      69.4750      0.00000
    485      69.6252      0.00000
    486      69.7744      0.00000
    487      69.9855      0.00000
    488      70.0657      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
 -7.265   0.023   0.017  -0.027  -0.006  -7.489   0.022   0.017
  0.023  -7.224  -0.005  -0.018   0.017   0.022  -7.449  -0.005
  0.017  -0.005  -7.254   0.001   0.018   0.017  -0.005  -7.479
 -0.027  -0.018   0.001  -7.265   0.017  -0.027  -0.018   0.001
 -0.006   0.017   0.018   0.017  -7.273  -0.006   0.017   0.018
 -7.489   0.022   0.017  -0.027  -0.006  -7.704   0.022   0.016
  0.022  -7.449  -0.005  -0.018   0.017   0.022  -7.664  -0.005
  0.017  -0.005  -7.479   0.001   0.018   0.016  -0.005  -7.693
 -0.027  -0.018   0.001  -7.490   0.016  -0.027  -0.018   0.001
 -0.006   0.017   0.018   0.016  -7.497  -0.006   0.017   0.017
  0.014   0.014  -0.011  -0.016   0.015   0.014   0.014  -0.012
  0.028   0.029  -0.023  -0.033   0.029   0.028   0.029  -0.023
 -0.025   0.012   0.011  -0.003   0.016  -0.026   0.012   0.011
 -0.003  -0.016   0.017  -0.025   0.005  -0.003  -0.016   0.017
 -0.019  -0.003   0.023   0.023  -0.039  -0.019  -0.003   0.023
 -0.034   0.017   0.015  -0.003   0.022  -0.034   0.017   0.016
 -0.003  -0.021   0.023  -0.033   0.007  -0.003  -0.022   0.024
 -0.026  -0.003   0.030   0.030  -0.051  -0.026  -0.003   0.030
 total augmentation occupancy for first ion, spin component:           1
  2.466  -0.453  -0.246   0.142  -0.289  -3.529   0.581   0.285  -0.196   0.339  -0.221  -0.007   0.041   0.006   0.028   0.004
 -0.453   1.527  -0.038   0.259   0.159   0.562  -2.423   0.061  -0.339  -0.143   0.128  -0.010  -0.072   0.048   0.024   0.005
 -0.246  -0.038   1.628  -0.383  -0.099   0.293   0.057  -2.384   0.480   0.234   0.164   0.005  -0.067  -0.057   0.039   0.004
  0.142   0.259  -0.383   2.072   0.079  -0.190  -0.351   0.466  -3.166  -0.035   0.198   0.010   0.006   0.081   0.040   0.001
 -0.289   0.159  -0.099   0.079   1.924   0.344  -0.158   0.234  -0.032  -3.009   0.012  -0.025  -0.103   0.004  -0.060   0.007
 -3.529   0.562   0.293  -0.190   0.344   5.481  -0.567  -0.374   0.057  -0.415   0.261   0.026  -0.027  -0.034  -0.059  -0.011
  0.581  -2.423   0.057  -0.351  -0.158  -0.567   4.346  -0.028   0.378   0.098  -0.088   0.030   0.107  -0.061  -0.039  -0.007
  0.285   0.061  -2.384   0.466   0.234  -0.374  -0.028   3.961  -0.606  -0.415  -0.243  -0.014   0.030   0.026  -0.062   0.002
 -0.196  -0.339   0.480  -3.166  -0.032   0.057   0.378  -0.606   5.171  -0.090  -0.207  -0.032  -0.038  -0.092  -0.017   0.001
  0.339  -0.143   0.234  -0.035  -3.009  -0.415   0.098  -0.415  -0.090   5.031   0.084   0.044   0.105  -0.043   0.069  -0.005
 -0.221   0.128   0.164   0.198   0.012   0.261  -0.088  -0.243  -0.207   0.084   1.988  -0.076  -0.050   0.034   0.006   0.003
 -0.007  -0.010   0.005   0.010  -0.025   0.026   0.030  -0.014  -0.032   0.044  -0.076   0.006   0.005  -0.001  -0.001  -0.000
  0.041  -0.072  -0.067   0.006  -0.103  -0.027   0.107   0.030  -0.038   0.105  -0.050   0.005   0.306   0.003  -0.007  -0.034
  0.006   0.048  -0.057   0.081   0.004  -0.034  -0.061   0.026  -0.092  -0.043   0.034  -0.001   0.003   0.253  -0.013   0.000
  0.028   0.024   0.039   0.040  -0.060  -0.059  -0.039  -0.062  -0.017   0.069   0.006  -0.001  -0.007  -0.013   0.319   0.002
  0.004   0.005   0.004   0.001   0.007  -0.011  -0.007   0.002   0.001  -0.005   0.003  -0.000  -0.034   0.000   0.002   0.004
  0.001  -0.002   0.004  -0.001  -0.004   0.002  -0.000   0.002  -0.004   0.011  -0.001   0.000   0.000  -0.029   0.000  -0.000
  0.003  -0.002  -0.013  -0.013   0.024  -0.007   0.003   0.023   0.020  -0.040  -0.008  -0.000   0.001   0.001  -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
 -----------------------------------------------------------------------------------------------
   0.347E+01 -.502E+02 -.298E+02   -.135E+01 0.511E+02 0.288E+02   -.533E+00 0.567E+00 -.269E+00   -.109E-04 0.856E-02 -.529E-02
   -.423E+02 -.898E+01 0.578E+01   0.417E+02 0.985E+01 -.781E+01   0.387E+00 0.316E+00 -.141E+00   0.294E-02 -.230E-02 -.263E-02
   -.180E+02 -.103E+00 -.205E+01   0.152E+02 0.377E+00 0.481E+00   0.135E+01 -.140E+01 0.569E+00   0.770E-02 0.107E-02 -.392E-02
   0.807E+02 -.159E+02 0.149E+02   -.813E+02 0.152E+02 -.148E+02   -.697E+00 -.159E+00 0.815E+00   -.626E-02 0.774E-02 0.995E-03
   -.930E+01 0.103E+03 -.102E+03   0.106E+02 -.104E+03 0.103E+03   0.377E+00 0.356E+00 -.398E-02   -.197E-01 -.310E-01 -.164E-01
   0.434E+02 -.111E+03 0.106E+03   -.445E+02 0.112E+03 -.107E+03   -.782E+00 -.555E+00 -.593E+00   -.179E-01 0.268E-01 0.209E-01
   -.105E+03 0.406E+02 -.101E+02   0.105E+03 -.407E+02 0.101E+02   -.339E+00 -.114E+01 -.943E+00   0.120E-01 -.427E-03 0.509E-02
   0.120E+03 0.875E+01 0.534E+02   -.121E+03 -.848E+01 -.526E+02   0.371E+00 0.387E+00 -.536E-01   -.987E-02 -.836E-02 0.143E-02
   0.184E+02 0.589E+02 -.367E+02   -.177E+02 -.585E+02 0.373E+02   -.107E+01 -.112E+00 -.128E+01   0.731E-02 -.132E-01 -.680E-02
   -.273E+02 0.203E+02 0.413E+02   0.271E+02 -.197E+02 -.414E+02   -.443E+00 -.972E+00 0.219E+00   -.549E-02 -.833E-02 0.109E-01
   0.413E+02 0.126E+02 -.479E+01   -.403E+02 -.122E+02 0.521E+01   -.770E+00 -.108E+01 -.634E-01   -.547E-02 -.142E-02 0.723E-03
   -.710E+02 -.521E+02 0.201E+02   0.710E+02 0.524E+02 -.191E+02   0.171E+01 0.423E+00 0.513E+00   0.135E-01 0.881E-02 0.102E-01
   -.911E+01 0.672E+02 0.256E+02   0.107E+02 -.678E+02 -.263E+02   0.399E+00 -.944E-02 0.636E+00   0.794E-02 -.789E-02 0.380E-02
   0.269E+02 -.447E+02 -.738E+02   -.283E+02 0.445E+02 0.741E+02   0.114E+00 0.807E+00 0.108E+01   -.100E-01 0.136E-01 -.988E-02
   0.204E+02 0.322E+02 0.105E+02   -.215E+02 -.330E+02 -.952E+01   0.563E+00 0.107E+01 -.171E+01   -.883E-02 -.757E-02 -.262E-03
   -.734E+02 -.586E+02 -.201E+02   0.741E+02 0.590E+02 0.195E+02   0.340E-01 -.287E+00 0.289E+01   0.133E-01 0.752E-02 -.969E-02
 -----------------------------------------------------------------------------------------------
   -.655E+00 0.180E+01 -.166E+01   0.142E-13 -.711E-14 -.782E-13   0.665E+00 -.179E+01 0.167E+01   -.189E-01 -.642E-02 -.870E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16189      2.30163      1.09097         1.589964      1.556536     -1.221431
      5.05248      4.90474      1.95289        -0.164221      1.184621     -2.177399
      5.42590      1.87314      1.71287        -1.461342     -1.119450     -1.003538
      1.80110      4.33906      5.30400        -1.284763     -0.820503      0.952799
      3.36640      6.23231      0.03735         1.604498     -0.501568      0.534925
      3.70657      3.07387      3.72746        -1.931818      0.025741     -1.003699
      5.39326      1.47866      5.26714        -0.100560     -1.190430     -0.972010
      1.99291      1.18441      4.77772         0.012228      0.640196      0.708105
      0.50938      6.29456      0.21794        -0.359596      0.263409     -0.668873
      4.30645      5.66055      4.18098        -0.670609     -0.421920      0.150021
      1.96001      4.80123      2.18280         0.262334     -0.663049      0.353616
      6.36382      3.40253      3.47611         1.677017      0.672494      1.504616
      0.22560      0.25847      3.02802         1.979063     -0.572058     -0.031991
      3.41768      2.98535      0.20120        -1.336148      0.606559      1.284951
      3.09538      0.85671      2.34143        -0.574870      0.258800     -0.691443
      5.55000      4.03113      6.05878         0.749802      0.087488      2.287975
 -----------------------------------------------------------------------------------
    total drift:                               -0.009021      0.006864      0.006626


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.72649884 eV

  energy  without entropy=     -175.73439222  energy(sigma->0) =     -175.72912997
 
 d Force = 0.4377427E-01[ 0.316E-01, 0.560E-01]  d Energy = 0.4384017E-01-0.659E-04
 d Force =-0.1810553E+01[-0.194E+01,-0.168E+01]  d Ewald  =-0.1810332E+01-0.220E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9888

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.726499  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.787587 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= 1.981 BETA=-0.987
     LOOP+:  cpu time    3.55: real time    3.57


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


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

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3632338E-01  (-0.7671935E-04)
 number of electron     111.9999983 magnetization 
 augmentation part       25.2148016 magnetization 

 Broyden mixing:
  rms(total) = 0.37680E-02    rms(broyden)= 0.37622E-02
  rms(prec ) = 0.66828E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6511.81250703
  -Hartree energ DENC   =      -970.24245836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09413548
  PAW double counting   =     15310.48434800   -14458.10465405
  entropy T*S    EENTRO =         0.00633586
  eigenvalues    EBANDS =      -255.33090955
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.76285015 eV

  energy without entropy =     -175.76918601  energy(sigma->0) =     -175.76496210


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




----------------------------------------- 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) :-0.2474111E-03  (-0.2866325E-03)
 number of electron     111.9999983 magnetization 
 augmentation part       25.2140810 magnetization 

 Broyden mixing:
  rms(total) = 0.44223E-02    rms(broyden)= 0.44187E-02
  rms(prec ) = 0.10295E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4544
  0.4544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6511.81250703
  -Hartree energ DENC   =      -970.22838482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09488080
  PAW double counting   =     15310.39255049   -14458.01345082
  entropy T*S    EENTRO =         0.00648213
  eigenvalues    EBANDS =      -255.34403718
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.76309756 eV

  energy without entropy =     -175.76957969  energy(sigma->0) =     -175.76525827


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




----------------------------------------- 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    0.32: 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  :   797
 total energy-change (2. order) : 0.3846721E-04  (-0.7364776E-05)
 number of electron     111.9999983 magnetization 
 augmentation part       25.2140810 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6511.81250703
  -Hartree energ DENC   =      -970.24443175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.09420794
  PAW double counting   =     15310.50235723   -14458.12294607
  entropy T*S    EENTRO =         0.00648265
  eigenvalues    EBANDS =      -255.32893665
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.76305910 eV

  energy without entropy =     -175.76954175  energy(sigma->0) =     -175.76521998


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




 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 -36.6392       2 -36.5852       3 -36.5401       4 -36.5237       5 -33.7137
       6 -34.0814       7 -33.8865       8 -33.6429       9 -34.9963      10 -34.1664
      11 -35.1222      12 -34.5059      13 -38.7820      14 -39.0021      15 -38.4800
      16 -38.3941
 
 
 
 E-fermi :   6.7305     XC(G=0): -12.6515     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7185      2.00000
      2     -24.6385      2.00000
      3     -24.5316      2.00000
      4     -24.4845      2.00000
      5     -24.3450      2.00000
      6     -24.2512      2.00000
      7     -24.1841      2.00000
      8     -24.1007      2.00000
      9     -23.9847      2.00000
     10     -23.9431      2.00000
     11     -23.8944      2.00000
     12     -23.4993      2.00000
     13      -1.3630      2.00000
     14       1.2878      2.00000
     15       1.3533      2.00000
     16       1.4415      2.00000
     17       1.7055      2.00000
     18       1.7518      2.00000
     19       1.9294      2.00000
     20       2.0647      2.00000
     21       2.2167      2.00000
     22       2.2447      2.00000
     23       2.2877      2.00000
     24       2.6262      2.00000
     25       2.6943      2.00000
     26       2.8658      2.00000
     27       2.9669      2.00000
     28       3.1593      2.00000
     29       3.2206      2.00000
     30       3.3222      2.00000
     31       3.4815      2.00000
     32       3.5204      2.00000
     33       3.7254      2.00000
     34       3.7874      2.00000
     35       3.8377      2.00000
     36       3.9329      2.00000
     37       4.0511      2.00000
     38       4.1128      2.00000
     39       4.2453      2.00000
     40       4.3677      2.00000
     41       4.4635      2.00000
     42       4.6100      2.00000
     43       4.6265      2.00000
     44       4.8048      2.00000
     45       4.9045      2.00000
     46       5.0223      2.00000
     47       5.0461      2.00000
     48       5.3394      2.00000
     49       5.4964      2.00000
     50       5.5744      2.00000
     51       5.7068      2.00000
     52       5.7780      2.00000
     53       5.8321      2.00000
     54       6.0207      2.00000
     55       6.3205      2.00000
     56       6.5283      2.00447
     57       6.8038     -0.00350
     58       6.9622     -0.00096
     59       7.0250     -0.00002
     60       7.2022     -0.00000
     61       7.3613     -0.00000
     62       7.4633     -0.00000
     63       7.5394     -0.00000
     64       7.7786     -0.00000
     65       7.8176     -0.00000
     66       8.0025     -0.00000
     67       8.0591     -0.00000
     68       8.1068     -0.00000
     69       8.3044     -0.00000
     70       8.3870     -0.00000
     71       8.5245     -0.00000
     72       8.6613     -0.00000
     73       8.7983     -0.00000
     74       8.9185     -0.00000
     75       9.0597     -0.00000
     76       9.1687      0.00000
     77       9.3572      0.00000
     78       9.4122      0.00000
     79       9.5198      0.00000
     80       9.6260      0.00000
     81       9.8066      0.00000
     82       9.8755      0.00000
     83      10.0092      0.00000
     84      10.0604      0.00000
     85      10.1997      0.00000
     86      10.3138      0.00000
     87      10.4393      0.00000
     88      10.5130      0.00000
     89      10.5997      0.00000
     90      10.7511      0.00000
     91      10.8998      0.00000
     92      10.9411      0.00000
     93      10.9737      0.00000
     94      11.0588      0.00000
     95      11.2593      0.00000
     96      11.4658      0.00000
     97      11.6222      0.00000
     98      11.6909      0.00000
     99      11.7373      0.00000
    100      12.0661      0.00000
    101      12.1025      0.00000
    102      12.3491      0.00000
    103      12.6880      0.00000
    104      13.0966      0.00000
    105      13.8616      0.00000
    106      14.5964      0.00000
    107      14.8287      0.00000
    108      15.8385      0.00000
    109      16.1878      0.00000
    110      16.5057      0.00000
    111      16.7241      0.00000
    112      16.7868      0.00000
    113      17.0243      0.00000
    114      17.4562      0.00000
    115      17.5390      0.00000
    116      17.8382      0.00000
    117      17.9796      0.00000
    118      18.6520      0.00000
    119      18.9711      0.00000
    120      19.1035      0.00000
    121      19.3036      0.00000
    122      19.5145      0.00000
    123      19.8826      0.00000
    124      19.8979      0.00000
    125      20.0099      0.00000
    126      20.1161      0.00000
    127      20.4238      0.00000
    128      20.5682      0.00000
    129      20.7255      0.00000
    130      20.8707      0.00000
    131      20.9478      0.00000
    132      21.3144      0.00000
    133      21.4319      0.00000
    134      21.6424      0.00000
    135      21.7073      0.00000
    136      21.9185      0.00000
    137      22.1066      0.00000
    138      22.2360      0.00000
    139      22.5261      0.00000
    140      22.6464      0.00000
    141      22.7303      0.00000
    142      23.1853      0.00000
    143      23.2402      0.00000
    144      23.4233      0.00000
    145      23.5728      0.00000
    146      23.6608      0.00000
    147      23.7102      0.00000
    148      24.1317      0.00000
    149      24.1946      0.00000
    150      24.2393      0.00000
    151      24.5423      0.00000
    152      24.6638      0.00000
    153      24.8271      0.00000
    154      25.1470      0.00000
    155      25.3041      0.00000
    156      25.4661      0.00000
    157      25.6368      0.00000
    158      25.7834      0.00000
    159      25.9777      0.00000
    160      26.1338      0.00000
    161      26.4180      0.00000
    162      26.6688      0.00000
    163      26.9078      0.00000
    164      27.0780      0.00000
    165      27.2575      0.00000
    166      27.5497      0.00000
    167      27.6110      0.00000
    168      27.9284      0.00000
    169      28.0413      0.00000
    170      28.1968      0.00000
    171      28.5152      0.00000
    172      28.5764      0.00000
    173      28.7543      0.00000
    174      28.8614      0.00000
    175      29.0629      0.00000
    176      29.2062      0.00000
    177      29.2925      0.00000
    178      29.7362      0.00000
    179      29.8132      0.00000
    180      30.0537      0.00000
    181      30.2254      0.00000
    182      30.4321      0.00000
    183      30.6594      0.00000
    184      30.7400      0.00000
    185      31.1045      0.00000
    186      31.3124      0.00000
    187      31.4912      0.00000
    188      31.7267      0.00000
    189      31.9369      0.00000
    190      32.1410      0.00000
    191      32.3962      0.00000
    192      32.6151      0.00000
    193      32.8222      0.00000
    194      33.0418      0.00000
    195      33.1429      0.00000
    196      33.3373      0.00000
    197      33.5305      0.00000
    198      33.6072      0.00000
    199      33.6505      0.00000
    200      33.8113      0.00000
    201      33.9054      0.00000
    202      34.0046      0.00000
    203      34.1438      0.00000
    204      34.2072      0.00000
    205      34.2627      0.00000
    206      34.3306      0.00000
    207      34.4484      0.00000
    208      34.4870      0.00000
    209      34.6129      0.00000
    210      34.8271      0.00000
    211      34.9409      0.00000
    212      35.0092      0.00000
    213      35.2191      0.00000
    214      35.3853      0.00000
    215      35.7087      0.00000
    216      35.8909      0.00000
    217      36.0965      0.00000
    218      36.1549      0.00000
    219      36.2883      0.00000
    220      36.4181      0.00000
    221      36.5478      0.00000
    222      36.6760      0.00000
    223      36.8258      0.00000
    224      37.1300      0.00000
    225      37.3280      0.00000
    226      37.4873      0.00000
    227      37.5446      0.00000
    228      37.5829      0.00000
    229      37.7672      0.00000
    230      37.9726      0.00000
    231      38.2556      0.00000
    232      38.3289      0.00000
    233      38.5172      0.00000
    234      38.5927      0.00000
    235      38.7630      0.00000
    236      38.8683      0.00000
    237      38.9317      0.00000
    238      39.0367      0.00000
    239      39.2083      0.00000
    240      39.3188      0.00000
    241      39.5451      0.00000
    242      39.6639      0.00000
    243      39.6840      0.00000
    244      39.7903      0.00000
    245      39.9060      0.00000
    246      40.0757      0.00000
    247      40.3311      0.00000
    248      40.4146      0.00000
    249      40.5758      0.00000
    250      40.7968      0.00000
    251      40.8273      0.00000
    252      41.1049      0.00000
    253      41.1754      0.00000
    254      41.3262      0.00000
    255      41.3512      0.00000
    256      41.3730      0.00000
    257      41.4885      0.00000
    258      41.5516      0.00000
    259      41.5987      0.00000
    260      41.6125      0.00000
    261      41.6793      0.00000
    262      41.6816      0.00000
    263      41.7098      0.00000
    264      41.7487      0.00000
    265      41.7987      0.00000
    266      41.8543      0.00000
    267      41.8854      0.00000
    268      41.9083      0.00000
    269      41.9333      0.00000
    270      41.9458      0.00000
    271      41.9704      0.00000
    272      41.9993      0.00000
    273      42.0477      0.00000
    274      42.0763      0.00000
    275      42.1148      0.00000
    276      42.1323      0.00000
    277      42.1575      0.00000
    278      42.1785      0.00000
    279      42.2313      0.00000
    280      42.2401      0.00000
    281      42.2885      0.00000
    282      42.3012      0.00000
    283      42.3327      0.00000
    284      42.3821      0.00000
    285      42.4632      0.00000
    286      42.5816      0.00000
    287      42.6141      0.00000
    288      42.6921      0.00000
    289      42.7079      0.00000
    290      42.7673      0.00000
    291      42.9092      0.00000
    292      42.9748      0.00000
    293      43.0845      0.00000
    294      43.2799      0.00000
    295      43.4709      0.00000
    296      43.5945      0.00000
    297      43.6970      0.00000
    298      43.8524      0.00000
    299      43.9649      0.00000
    300      44.2500      0.00000
    301      44.3626      0.00000
    302      44.5703      0.00000
    303      44.6854      0.00000
    304      44.8031      0.00000
    305      44.8629      0.00000
    306      45.0983      0.00000
    307      45.2543      0.00000
    308      45.3516      0.00000
    309      45.6349      0.00000
    310      45.8001      0.00000
    311      46.0201      0.00000
    312      46.0512      0.00000
    313      46.2011      0.00000
    314      46.2286      0.00000
    315      46.4890      0.00000
    316      46.5756      0.00000
    317      46.6153      0.00000
    318      46.8103      0.00000
    319      46.9170      0.00000
    320      47.0317      0.00000
    321      47.0743      0.00000
    322      47.1780      0.00000
    323      47.2862      0.00000
    324      47.4190      0.00000
    325      47.4437      0.00000
    326      47.5325      0.00000
    327      47.5770      0.00000
    328      47.6043      0.00000
    329      47.7211      0.00000
    330      47.7560      0.00000
    331      47.8197      0.00000
    332      47.8501      0.00000
    333      47.9923      0.00000
    334      48.0523      0.00000
    335      48.0790      0.00000
    336      48.2429      0.00000
    337      48.3889      0.00000
    338      48.4787      0.00000
    339      48.6315      0.00000
    340      48.7866      0.00000
    341      48.8667      0.00000
    342      49.2204      0.00000
    343      49.2687      0.00000
    344      49.3524      0.00000
    345      49.5482      0.00000
    346      49.6338      0.00000
    347      49.9477      0.00000
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    349      50.1910      0.00000
    350      50.3923      0.00000
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    412      59.0019      0.00000
    413      59.1044      0.00000
    414      59.1194      0.00000
    415      59.2449      0.00000
    416      59.2588      0.00000
    417      59.5042      0.00000
    418      59.5138      0.00000
    419      59.6593      0.00000
    420      59.7723      0.00000
    421      60.1241      0.00000
    422      60.4121      0.00000
    423      60.4776      0.00000
    424      60.6144      0.00000
    425      60.7524      0.00000
    426      61.0207      0.00000
    427      61.0405      0.00000
    428      61.1398      0.00000
    429      61.3295      0.00000
    430      61.4072      0.00000
    431      61.4969      0.00000
    432      61.5709      0.00000
    433      61.6183      0.00000
    434      61.8166      0.00000
    435      61.8862      0.00000
    436      62.0897      0.00000
    437      62.2190      0.00000
    438      62.3759      0.00000
    439      62.5046      0.00000
    440      62.5722      0.00000
    441      62.7224      0.00000
    442      62.8494      0.00000
    443      63.0565      0.00000
    444      63.1157      0.00000
    445      63.2944      0.00000
    446      63.4498      0.00000
    447      63.5167      0.00000
    448      63.7170      0.00000
    449      63.8321      0.00000
    450      63.8900      0.00000
    451      63.9779      0.00000
    452      64.1370      0.00000
    453      64.2738      0.00000
    454      64.3695      0.00000
    455      64.4958      0.00000
    456      64.6326      0.00000
    457      64.6961      0.00000
    458      64.8954      0.00000
    459      64.9981      0.00000
    460      65.1289      0.00000
    461      65.2846      0.00000
    462      65.3451      0.00000
    463      65.4389      0.00000
    464      65.5698      0.00000
    465      65.8522      0.00000
    466      65.9611      0.00000
    467      66.0775      0.00000
    468      66.1373      0.00000
    469      66.2795      0.00000
    470      66.5226      0.00000
    471      66.6392      0.00000
    472      66.7524      0.00000
    473      67.0337      0.00000
    474      67.1050      0.00000
    475      67.3374      0.00000
    476      67.6789      0.00000
    477      67.8154      0.00000
    478      68.0148      0.00000
    479      68.4793      0.00000
    480      68.6154      0.00000
    481      68.8920      0.00000
    482      69.1162      0.00000
    483      69.2187      0.00000
    484      69.4524      0.00000
    485      69.6557      0.00000
    486      69.8171      0.00000
    487      69.9377      0.00000
    488      70.0635      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
 -7.265   0.023   0.018  -0.027  -0.006  -7.489   0.023   0.017
  0.023  -7.225  -0.005  -0.019   0.017   0.023  -7.450  -0.005
  0.018  -0.005  -7.253   0.002   0.017   0.017  -0.005  -7.478
 -0.027  -0.019   0.002  -7.265   0.017  -0.027  -0.019   0.001
 -0.006   0.017   0.017   0.017  -7.273  -0.006   0.017   0.017
 -7.489   0.023   0.017  -0.027  -0.006  -7.704   0.023   0.017
  0.023  -7.450  -0.005  -0.019   0.017   0.023  -7.665  -0.005
  0.017  -0.005  -7.478   0.001   0.017   0.017  -0.005  -7.693
 -0.027  -0.019   0.001  -7.490   0.017  -0.027  -0.019   0.001
 -0.006   0.017   0.017   0.017  -7.497  -0.006   0.017   0.017
  0.014   0.014  -0.011  -0.017   0.015   0.015   0.014  -0.012
  0.029   0.029  -0.023  -0.035   0.029   0.029   0.028  -0.023
 -0.025   0.012   0.010  -0.003   0.015  -0.025   0.012   0.011
 -0.003  -0.014   0.016  -0.024   0.005  -0.003  -0.015   0.016
 -0.018  -0.003   0.022   0.022  -0.038  -0.018  -0.003   0.023
 -0.032   0.016   0.014  -0.003   0.021  -0.033   0.017   0.015
 -0.003  -0.020   0.023  -0.032   0.007  -0.003  -0.020   0.023
 -0.024  -0.003   0.029   0.030  -0.049  -0.024  -0.003   0.029
 total augmentation occupancy for first ion, spin component:           1
  2.447  -0.455  -0.245   0.139  -0.284  -3.505   0.585   0.284  -0.190   0.334  -0.220  -0.008   0.036   0.008   0.023   0.004
 -0.455   1.530  -0.040   0.253   0.157   0.567  -2.429   0.063  -0.333  -0.142   0.130  -0.010  -0.067   0.044   0.025   0.005
 -0.245  -0.040   1.627  -0.385  -0.097   0.292   0.059  -2.379   0.485   0.232   0.159   0.004  -0.066  -0.057   0.039   0.004
  0.139   0.253  -0.385   2.059   0.070  -0.185  -0.345   0.471  -3.151  -0.023   0.207   0.010   0.006   0.075   0.043   0.001
 -0.284   0.157  -0.097   0.070   1.911   0.339  -0.156   0.231  -0.019  -2.992   0.013  -0.025  -0.101   0.004  -0.058   0.007
 -3.505   0.567   0.292  -0.185   0.339   5.451  -0.572  -0.371   0.049  -0.410   0.257   0.027  -0.023  -0.035  -0.054  -0.011
  0.585  -2.429   0.059  -0.345  -0.156  -0.572   4.355  -0.030   0.370   0.098  -0.092   0.030   0.099  -0.054  -0.040  -0.007
  0.284   0.063  -2.379   0.471   0.231  -0.371  -0.030   3.955  -0.614  -0.413  -0.236  -0.014   0.029   0.024  -0.060   0.002
 -0.190  -0.333   0.485  -3.151  -0.019   0.049   0.370  -0.614   5.152  -0.106  -0.213  -0.033  -0.038  -0.087  -0.019   0.002
  0.334  -0.142   0.232  -0.023  -2.992  -0.410   0.098  -0.413  -0.106   5.010   0.083   0.044   0.100  -0.041   0.068  -0.005
 -0.220   0.130   0.159   0.207   0.013   0.257  -0.092  -0.236  -0.213   0.083   1.986  -0.077  -0.046   0.031   0.006   0.002
 -0.008  -0.010   0.004   0.010  -0.025   0.027   0.030  -0.014  -0.033   0.044  -0.077   0.006   0.005  -0.001  -0.001  -0.000
  0.036  -0.067  -0.066   0.006  -0.101  -0.023   0.099   0.029  -0.038   0.100  -0.046   0.005   0.305   0.002  -0.008  -0.034
  0.008   0.044  -0.057   0.075   0.004  -0.035  -0.054   0.024  -0.087  -0.041   0.031  -0.001   0.002   0.252  -0.013   0.000
  0.023   0.025   0.039   0.043  -0.058  -0.054  -0.040  -0.060  -0.019   0.068   0.006  -0.001  -0.008  -0.013   0.318   0.002
  0.004   0.005   0.004   0.001   0.007  -0.011  -0.007   0.002   0.002  -0.005   0.002  -0.000  -0.034   0.000   0.002   0.004
  0.000  -0.002   0.004  -0.000  -0.004   0.002  -0.000   0.002  -0.004   0.010  -0.000   0.000   0.000  -0.029   0.000  -0.000
  0.003  -0.002  -0.013  -0.014   0.024  -0.007   0.003   0.022   0.020  -0.038  -0.008  -0.000   0.001   0.001  -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    0.23: 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
 -----------------------------------------------------------------------------------------------
   0.475E+01 -.494E+02 -.312E+02   -.269E+01 0.503E+02 0.303E+02   -.470E+00 0.466E+00 -.167E+00   -.803E-03 -.138E-02 0.137E-02
   -.430E+02 -.810E+01 0.589E+01   0.425E+02 0.891E+01 -.791E+01   0.496E+00 0.328E+00 -.212E+00   -.175E-02 0.371E-03 -.682E-03
   -.182E+02 -.447E+00 -.807E+00   0.154E+02 0.664E+00 -.885E+00   0.130E+01 -.138E+01 0.490E+00   -.291E-02 0.753E-03 -.155E-03
   0.815E+02 -.168E+02 0.154E+02   -.822E+02 0.162E+02 -.154E+02   -.649E+00 -.112E+00 0.703E+00   0.170E-02 -.276E-02 -.257E-03
   -.103E+02 0.105E+03 -.105E+03   0.116E+02 -.106E+03 0.105E+03   0.355E+00 0.406E+00 -.827E-01   0.124E-01 0.523E-02 0.253E-02
   0.428E+02 -.110E+03 0.107E+03   -.439E+02 0.111E+03 -.107E+03   -.794E+00 -.524E+00 -.561E+00   0.909E-02 -.592E-02 -.453E-02
   -.108E+03 0.378E+02 -.102E+02   0.108E+03 -.376E+02 0.102E+02   -.309E+00 -.120E+01 -.922E+00   -.682E-02 -.948E-03 0.109E-02
   0.124E+03 0.737E+01 0.572E+02   -.125E+03 -.695E+01 -.569E+02   0.378E+00 0.290E+00 0.473E-01   0.444E-02 0.437E-03 -.252E-02
   0.193E+02 0.580E+02 -.373E+02   -.186E+02 -.576E+02 0.379E+02   -.110E+01 -.396E-01 -.125E+01   -.329E-02 0.323E-02 0.164E-02
   -.278E+02 0.217E+02 0.419E+02   0.276E+02 -.211E+02 -.420E+02   -.440E+00 -.106E+01 0.223E+00   0.203E-02 0.303E-02 -.157E-02
   0.424E+02 0.124E+02 -.526E+01   -.414E+02 -.120E+02 0.566E+01   -.841E+00 -.105E+01 -.685E-01   0.240E-02 0.168E-03 -.653E-03
   -.706E+02 -.521E+02 0.197E+02   0.705E+02 0.524E+02 -.186E+02   0.164E+01 0.491E+00 0.568E+00   -.398E-02 -.229E-02 -.199E-02
   -.108E+02 0.668E+02 0.257E+02   0.124E+02 -.674E+02 -.263E+02   0.448E+00 -.227E-01 0.673E+00   -.397E-02 0.278E-02 0.101E-03
   0.250E+02 -.446E+02 -.751E+02   -.264E+02 0.444E+02 0.753E+02   0.124E+00 0.784E+00 0.115E+01   0.364E-02 -.360E-02 0.382E-02
   0.211E+02 0.308E+02 0.942E+01   -.222E+02 -.315E+02 -.834E+01   0.540E+00 0.116E+01 -.166E+01   0.459E-02 0.149E-02 -.123E-02
   -.729E+02 -.565E+02 -.194E+02   0.736E+02 0.567E+02 0.188E+02   -.734E-01 -.334E+00 0.284E+01   -.361E-02 -.226E-02 0.256E-02
 -----------------------------------------------------------------------------------------------
   -.625E+00 0.179E+01 -.177E+01   0.426E-13 0.568E-13 -.142E-13   0.604E+00 -.179E+01 0.177E+01   0.131E-01 -.166E-02 -.456E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16409      2.30549      1.08369         1.585504      1.415242     -1.115327
      5.04485      4.91276      1.95644         0.001426      1.136565     -2.228825
      5.42827      1.87634      1.72017        -1.506501     -1.157955     -1.201635
      1.80260      4.32928      5.31270        -1.309987     -0.710248      0.778419
      3.36508      6.23942      0.03301         1.682106     -0.609753      0.721027
      3.70190      3.07957      3.72340        -1.887176     -0.090724     -0.989457
      5.38612      1.47224      5.26320         0.040119     -0.981050     -0.881537
      1.99857      1.18242      4.78750        -0.173569      0.705089      0.365892
      0.51113      6.28897      0.21434        -0.419599      0.380875     -0.611033
      4.30151      5.66242      4.18418        -0.650681     -0.539040      0.136613
      1.96279      4.80073      2.18014         0.200297     -0.625736      0.323326
      6.36698      3.39910      3.47435         1.558326      0.787328      1.620008
      0.22092      0.25777      3.03026         2.063164     -0.576350      0.008508
      3.42053      2.99043      0.19451        -1.225355      0.513637      1.440737
      3.09321      0.84906      2.33970        -0.605510      0.415743     -0.580460
      5.55586      4.03695      6.06458         0.639982     -0.058952      2.217315
 -----------------------------------------------------------------------------------
    total drift:                               -0.007454      0.004670      0.003571


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.76305910 eV

  energy  without entropy=     -175.76954175  energy(sigma->0) =     -175.76521998
 
 d Force = 0.3649467E-01[ 0.243E-01, 0.487E-01]  d Energy = 0.3656025E-01-0.656E-04
 d Force =-0.1794516E+01[-0.193E+01,-0.166E+01]  d Ewald  =-0.1794315E+01-0.201E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9907

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.763059  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.824147 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= 1.988 BETA=-0.993
     LOOP+:  cpu time    3.41: real time    3.43


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


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

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2867787E-01  (-0.1244561E-03)
 number of electron     111.9999995 magnetization 
 augmentation part       25.2146364 magnetization 

 Broyden mixing:
  rms(total) = 0.35489E-02    rms(broyden)= 0.35441E-02
  rms(prec ) = 0.61061E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6510.05333464
  -Hartree energ DENC   =      -972.02409286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08773610
  PAW double counting   =     15318.30528420   -14465.92407150
  entropy T*S    EENTRO =         0.00560334
  eigenvalues    EBANDS =      -255.34455834
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.79177543 eV

  energy without entropy =     -175.79737878  energy(sigma->0) =     -175.79364321


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: 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) :-0.3976515E-03  (-0.4412198E-03)
 number of electron     111.9999995 magnetization 
 augmentation part       25.2151113 magnetization 

 Broyden mixing:
  rms(total) = 0.33262E-02    rms(broyden)= 0.33230E-02
  rms(prec ) = 0.72556E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5515
  0.5515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6510.05333464
  -Hartree energ DENC   =      -972.00027763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08854616
  PAW double counting   =     15318.41150701   -14466.02986585
  entropy T*S    EENTRO =         0.00556500
  eigenvalues    EBANDS =      -255.36835128
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.79217309 eV

  energy without entropy =     -175.79773809  energy(sigma->0) =     -175.79402809


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




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

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.2215694E-04  (-0.9850954E-05)
 number of electron     111.9999995 magnetization 
 augmentation part       25.2151113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6510.05333464
  -Hartree energ DENC   =      -972.00952494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08816084
  PAW double counting   =     15318.56155498   -14466.17901377
  entropy T*S    EENTRO =         0.00557643
  eigenvalues    EBANDS =      -255.36037861
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.79215093 eV

  energy without entropy =     -175.79772736  energy(sigma->0) =     -175.79400974


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




 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 -36.6387       2 -36.5879       3 -36.5374       4 -36.5241       5 -33.6934
       6 -34.0841       7 -33.8964       8 -33.6410       9 -34.9906      10 -34.1588
      11 -35.1194      12 -34.5177      13 -38.7935      14 -39.0001      15 -38.4805
      16 -38.3942
 
 
 
 E-fermi :   6.6004     XC(G=0): -12.6513     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7167      2.00000
      2     -24.6418      2.00000
      3     -24.5462      2.00000
      4     -24.4840      2.00000
      5     -24.3512      2.00000
      6     -24.2562      2.00000
      7     -24.1741      2.00000
      8     -24.1094      2.00000
      9     -23.9773      2.00000
     10     -23.9374      2.00000
     11     -23.8956      2.00000
     12     -23.4701      2.00000
     13      -1.3623      2.00000
     14       1.2866      2.00000
     15       1.3581      2.00000
     16       1.4505      2.00000
     17       1.7026      2.00000
     18       1.7550      2.00000
     19       1.9315      2.00000
     20       2.0636      2.00000
     21       2.2199      2.00000
     22       2.2432      2.00000
     23       2.2913      2.00000
     24       2.6278      2.00000
     25       2.6911      2.00000
     26       2.8626      2.00000
     27       2.9647      2.00000
     28       3.1506      2.00000
     29       3.2228      2.00000
     30       3.3152      2.00000
     31       3.4846      2.00000
     32       3.5201      2.00000
     33       3.7297      2.00000
     34       3.7934      2.00000
     35       3.8411      2.00000
     36       3.9397      2.00000
     37       4.0557      2.00000
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    488      70.0871      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
 -7.265   0.024   0.018  -0.027  -0.006  -7.490   0.024   0.018
  0.024  -7.225  -0.005  -0.020   0.017   0.024  -7.450  -0.005
  0.018  -0.005  -7.253   0.002   0.017   0.018  -0.005  -7.478
 -0.027  -0.020   0.002  -7.265   0.018  -0.027  -0.019   0.002
 -0.006   0.017   0.017   0.018  -7.272  -0.006   0.017   0.017
 -7.490   0.024   0.018  -0.027  -0.006  -7.704   0.024   0.018
  0.024  -7.450  -0.005  -0.019   0.017   0.024  -7.665  -0.005
  0.018  -0.005  -7.478   0.002   0.017   0.018  -0.005  -7.693
 -0.027  -0.019   0.002  -7.490   0.018  -0.027  -0.019   0.002
 -0.006   0.017   0.017   0.018  -7.497  -0.006   0.017   0.017
  0.015   0.014  -0.011  -0.018   0.014   0.015   0.014  -0.012
  0.030   0.029  -0.023  -0.036   0.028   0.030   0.028  -0.023
 -0.023   0.012   0.010  -0.002   0.014  -0.023   0.012   0.010
 -0.002  -0.013   0.015  -0.023   0.005  -0.002  -0.013   0.015
 -0.016  -0.002   0.021   0.022  -0.037  -0.016  -0.002   0.021
 -0.031   0.016   0.013  -0.003   0.019  -0.031   0.016   0.013
 -0.003  -0.018   0.021  -0.030   0.006  -0.003  -0.018   0.022
 -0.022  -0.003   0.027   0.028  -0.047  -0.022  -0.003   0.028
 total augmentation occupancy for first ion, spin component:           1
  2.427  -0.457  -0.242   0.135  -0.279  -3.481   0.587   0.282  -0.184   0.329  -0.219  -0.008   0.031   0.009   0.018   0.004
 -0.457   1.535  -0.042   0.247   0.155   0.570  -2.438   0.066  -0.327  -0.142   0.133  -0.010  -0.060   0.040   0.025   0.004
 -0.242  -0.042   1.627  -0.386  -0.093   0.291   0.062  -2.374   0.489   0.229   0.154   0.004  -0.065  -0.056   0.038   0.004
  0.135   0.247  -0.386   2.046   0.061  -0.178  -0.339   0.476  -3.135  -0.010   0.215   0.010   0.007   0.069   0.045   0.001
 -0.279   0.155  -0.093   0.061   1.898   0.334  -0.155   0.228  -0.006  -2.975   0.014  -0.024  -0.098   0.004  -0.057   0.007
 -3.481   0.570   0.291  -0.178   0.334   5.419  -0.575  -0.368   0.041  -0.404   0.253   0.028  -0.018  -0.035  -0.049  -0.011
  0.587  -2.438   0.062  -0.339  -0.155  -0.575   4.365  -0.032   0.362   0.098  -0.097   0.030   0.091  -0.047  -0.040  -0.006
  0.282   0.066  -2.374   0.476   0.228  -0.368  -0.032   3.951  -0.621  -0.410  -0.228  -0.013   0.028   0.021  -0.059   0.002
 -0.184  -0.327   0.489  -3.135  -0.006   0.041   0.362  -0.621   5.132  -0.122  -0.219  -0.033  -0.038  -0.080  -0.021   0.002
  0.329  -0.142   0.229  -0.010  -2.975  -0.404   0.098  -0.410  -0.122   4.990   0.081   0.044   0.095  -0.039   0.066  -0.004
 -0.219   0.133   0.154   0.215   0.014   0.253  -0.097  -0.228  -0.219   0.081   1.983  -0.077  -0.042   0.028   0.006   0.002
 -0.008  -0.010   0.004   0.010  -0.024   0.028   0.030  -0.013  -0.033   0.044  -0.077   0.006   0.004  -0.001  -0.001  -0.000
  0.031  -0.060  -0.065   0.007  -0.098  -0.018   0.091   0.028  -0.038   0.095  -0.042   0.004   0.305   0.001  -0.008  -0.034
  0.009   0.040  -0.056   0.069   0.004  -0.035  -0.047   0.021  -0.080  -0.039   0.028  -0.001   0.001   0.251  -0.014   0.000
  0.018   0.025   0.038   0.045  -0.057  -0.049  -0.040  -0.059  -0.021   0.066   0.006  -0.001  -0.008  -0.014   0.318   0.002
  0.004   0.004   0.004   0.001   0.007  -0.011  -0.006   0.002   0.002  -0.004   0.002  -0.000  -0.034   0.000   0.002   0.004
  0.000  -0.001   0.004   0.000  -0.003   0.002  -0.001   0.002  -0.004   0.010  -0.000   0.000   0.000  -0.029   0.000  -0.000
  0.003  -0.002  -0.012  -0.014   0.023  -0.006   0.003   0.021   0.020  -0.037  -0.007  -0.000   0.001   0.001  -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
 -----------------------------------------------------------------------------------------------
   0.626E+01 -.485E+02 -.327E+02   -.430E+01 0.494E+02 0.318E+02   -.399E+00 0.360E+00 -.637E-01   0.179E-02 0.365E-02 -.512E-02
   -.438E+02 -.710E+01 0.575E+01   0.433E+02 0.784E+01 -.773E+01   0.606E+00 0.339E+00 -.283E+00   0.602E-02 0.114E-02 -.315E-02
   -.187E+02 -.846E+00 0.315E+00   0.159E+02 0.101E+01 -.212E+01   0.125E+01 -.135E+01 0.417E+00   0.556E-02 -.717E-03 -.198E-02
   0.822E+02 -.179E+02 0.159E+02   -.830E+02 0.174E+02 -.159E+02   -.598E+00 -.613E-01 0.588E+00   -.576E-02 0.399E-02 -.198E-02
   -.111E+02 0.107E+03 -.107E+03   0.125E+02 -.108E+03 0.108E+03   0.332E+00 0.467E+00 -.166E+00   -.198E-01 -.125E-01 -.134E-01
   0.419E+02 -.109E+03 0.107E+03   -.429E+02 0.109E+03 -.108E+03   -.812E+00 -.497E+00 -.526E+00   -.152E-01 0.840E-02 0.166E-01
   -.111E+03 0.349E+02 -.100E+02   0.111E+03 -.344E+02 0.101E+02   -.281E+00 -.126E+01 -.893E+00   0.176E-01 0.621E-03 0.174E-02
   0.128E+03 0.613E+01 0.609E+02   -.129E+03 -.555E+01 -.610E+02   0.396E+00 0.187E+00 0.145E+00   -.142E-01 -.198E-02 0.635E-02
   0.200E+02 0.570E+02 -.378E+02   -.194E+02 -.566E+02 0.385E+02   -.112E+01 0.269E-01 -.121E+01   0.479E-02 -.545E-02 -.608E-02
   -.283E+02 0.231E+02 0.425E+02   0.281E+02 -.226E+02 -.426E+02   -.438E+00 -.114E+01 0.228E+00   -.260E-02 -.273E-02 0.563E-02
   0.435E+02 0.122E+02 -.575E+01   -.425E+02 -.118E+02 0.611E+01   -.908E+00 -.102E+01 -.788E-01   -.452E-02 0.784E-04 0.848E-03
   -.700E+02 -.521E+02 0.193E+02   0.699E+02 0.525E+02 -.182E+02   0.156E+01 0.555E+00 0.621E+00   0.813E-02 0.329E-02 0.813E-02
   -.124E+02 0.664E+02 0.257E+02   0.141E+02 -.670E+02 -.264E+02   0.492E+00 -.318E-01 0.706E+00   0.858E-02 -.352E-02 0.399E-02
   0.230E+02 -.446E+02 -.761E+02   -.242E+02 0.442E+02 0.765E+02   0.134E+00 0.763E+00 0.121E+01   -.101E-01 0.660E-02 -.703E-02
   0.219E+02 0.294E+02 0.823E+01   -.230E+02 -.300E+02 -.710E+01   0.511E+00 0.125E+01 -.160E+01   -.781E-02 -.104E-02 0.200E-02
   -.723E+02 -.542E+02 -.185E+02   0.730E+02 0.544E+02 0.179E+02   -.185E+00 -.380E+00 0.278E+01   0.107E-01 0.388E-02 -.710E-02
 -----------------------------------------------------------------------------------------------
   -.527E+00 0.180E+01 -.186E+01   0.000E+00 -.568E-13 0.639E-13   0.541E+00 -.180E+01 0.186E+01   -.169E-01 0.368E-02 -.509E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.16691      2.30987      1.07603         1.560292      1.264449     -0.994470
      5.03729      4.92117      1.95906         0.170712      1.081705     -2.260800
      5.43001      1.87904      1.72691        -1.538429     -1.187524     -1.385054
      1.80356      4.31931      5.32164        -1.329899     -0.593934      0.594279
      3.36448      6.24622      0.02902         1.748052     -0.709732      0.908778
      3.69648      3.08518      3.71896        -1.833303     -0.205142     -0.969317
      5.37906      1.46547      5.25893         0.180380     -0.765849     -0.794826
      2.00409      1.18075      4.79733        -0.351890      0.768275      0.023292
      0.51277      6.28353      0.21065        -0.475074      0.493004     -0.547570
      4.29647      5.66416      4.18739        -0.626862     -0.660269      0.115315
      1.96559      4.80010      2.17758         0.142665     -0.590816      0.286582
      6.37044      3.39586      3.47296         1.430550      0.895622      1.722445
      0.21671      0.25697      3.03247         2.133368     -0.569277      0.043740
      3.42310      2.99557      0.18818        -1.099713      0.420914      1.591447
      3.09093      0.84156      2.33788        -0.636108      0.566644     -0.468125
      5.56181      4.04270      6.07079         0.522455     -0.200991      2.137411
 -----------------------------------------------------------------------------------
    total drift:                               -0.002802      0.007079      0.003127


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.79215093 eV

  energy  without entropy=     -175.79772736  energy(sigma->0) =     -175.79400974
 
 d Force = 0.2901686E-01[ 0.168E-01, 0.412E-01]  d Energy = 0.2909183E-01-0.750E-04
 d Force =-0.1759352E+01[-0.189E+01,-0.163E+01]  d Ewald  =-0.1759172E+01-0.180E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9926

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.792151  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.853239 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= 1.994 BETA=-0.999
     LOOP+:  cpu time    3.40: real time    3.54


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.39: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2129431E-01  (-0.1060352E-03)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2147846 magnetization 

 Broyden mixing:
  rms(total) = 0.39833E-02    rms(broyden)= 0.39714E-02
  rms(prec ) = 0.51468E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6508.35143681
  -Hartree energ DENC   =      -973.72633408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08038104
  PAW double counting   =     15327.49131809   -14475.10405266
  entropy T*S    EENTRO =         0.00635147
  eigenvalues    EBANDS =      -255.38006284
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.81346739 eV

  energy without entropy =     -175.81981886  energy(sigma->0) =     -175.81558455


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




----------------------------------------- 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    0.71: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4649288E-03  (-0.3472000E-03)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2154261 magnetization 

 Broyden mixing:
  rms(total) = 0.26157E-02    rms(broyden)= 0.26100E-02
  rms(prec ) = 0.41353E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9979
  0.9979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6508.35143681
  -Hartree energ DENC   =      -973.70573404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08054946
  PAW double counting   =     15327.33121397   -14474.94343830
  entropy T*S    EENTRO =         0.00523710
  eigenvalues    EBANDS =      -255.40035525
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.81393232 eV

  energy without entropy =     -175.81916943  energy(sigma->0) =     -175.81567802


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  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    0.65: real time    0.65

 eigenvalue-minimisations  :   809
 total energy-change (2. order) : 0.7354909E-05  (-0.8429640E-05)
 number of electron     112.0000011 magnetization 
 augmentation part       25.2154261 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6508.35143681
  -Hartree energ DENC   =      -973.71650362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.08040732
  PAW double counting   =     15327.27110358   -14474.88266211
  entropy T*S    EENTRO =         0.00524173
  eigenvalues    EBANDS =      -255.39039087
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.81392497 eV

  energy without entropy =     -175.81916669  energy(sigma->0) =     -175.81567221


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




 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 -36.6377       2 -36.5897       3 -36.5341       4 -36.5260       5 -33.6728
       6 -34.0872       7 -33.9066       8 -33.6396       9 -34.9861      10 -34.1513
      11 -35.1164      12 -34.5318      13 -38.8055      14 -38.9971      15 -38.4793
      16 -38.3939
 
 
 
 E-fermi :   6.5993     XC(G=0): -12.6512     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7147      2.00000
      2     -24.6472      2.00000
      3     -24.5590      2.00000
      4     -24.4840      2.00000
      5     -24.3580      2.00000
      6     -24.2621      2.00000
      7     -24.1643      2.00000
      8     -24.1184      2.00000
      9     -23.9715      2.00000
     10     -23.9306      2.00000
     11     -23.8956      2.00000
     12     -23.4416      2.00000
     13      -1.3616      2.00000
     14       1.2853      2.00000
     15       1.3627      2.00000
     16       1.4601      2.00000
     17       1.7001      2.00000
     18       1.7586      2.00000
     19       1.9336      2.00000
     20       2.0629      2.00000
     21       2.2243      2.00000
     22       2.2413      2.00000
     23       2.2950      2.00000
     24       2.6293      2.00000
     25       2.6876      2.00000
     26       2.8590      2.00000
     27       2.9616      2.00000
     28       3.1407      2.00000
     29       3.2249      2.00000
     30       3.3077      2.00000
     31       3.4867      2.00000
     32       3.5215      2.00000
     33       3.7322      2.00000
     34       3.7991      2.00000
     35       3.8456      2.00000
     36       3.9462      2.00000
     37       4.0611      2.00000
     38       4.1024      2.00000
     39       4.2399      2.00000
     40       4.3626      2.00000
     41       4.4466      2.00000
     42       4.5982      2.00000
     43       4.6376      2.00000
     44       4.8049      2.00000
     45       4.9070      2.00000
     46       5.0009      2.00000
     47       5.0390      2.00000
     48       5.3214      2.00000
     49       5.4729      2.00000
     50       5.5795      2.00000
     51       5.7224      2.00000
     52       5.7713      2.00000
     53       5.8290      2.00000
     54       6.0052      2.00000
     55       6.3191      2.00004
     56       6.5266      2.00068
     57       6.8358     -0.00073
     58       6.9535     -0.00000
     59       7.0534     -0.00000
     60       7.1934     -0.00000
     61       7.3630     -0.00000
     62       7.4757     -0.00000
     63       7.5314     -0.00000
     64       7.7837     -0.00000
     65       7.8286     -0.00000
     66       8.0022     -0.00000
     67       8.0647     -0.00000
     68       8.1074     -0.00000
     69       8.3137     -0.00000
     70       8.3699     -0.00000
     71       8.5251     -0.00000
     72       8.6554     -0.00000
     73       8.7864     -0.00000
     74       8.9472     -0.00000
     75       9.0577      0.00000
     76       9.1727      0.00000
     77       9.3748      0.00000
     78       9.4162      0.00000
     79       9.5243      0.00000
     80       9.6112      0.00000
     81       9.8355      0.00000
     82       9.8850      0.00000
     83      10.0002      0.00000
     84      10.0522      0.00000
     85      10.2074      0.00000
     86      10.3001      0.00000
     87      10.4407      0.00000
     88      10.4862      0.00000
     89      10.6224      0.00000
     90      10.7410      0.00000
     91      10.8857      0.00000
     92      10.9323      0.00000
     93      10.9594      0.00000
     94      11.0709      0.00000
     95      11.2508      0.00000
     96      11.4488      0.00000
     97      11.6416      0.00000
     98      11.6852      0.00000
     99      11.7544      0.00000
    100      12.0729      0.00000
    101      12.1111      0.00000
    102      12.3504      0.00000
    103      12.6745      0.00000
    104      13.1130      0.00000
    105      13.8627      0.00000
    106      14.5512      0.00000
    107      14.8204      0.00000
    108      15.8220      0.00000
    109      16.1826      0.00000
    110      16.5092      0.00000
    111      16.7447      0.00000
    112      16.7977      0.00000
    113      17.0206      0.00000
    114      17.4586      0.00000
    115      17.5425      0.00000
    116      17.8488      0.00000
    117      17.9946      0.00000
    118      18.6635      0.00000
    119      19.0179      0.00000
    120      19.1106      0.00000
    121      19.3512      0.00000
    122      19.5057      0.00000
    123      19.8790      0.00000
    124      19.9007      0.00000
    125      20.0229      0.00000
    126      20.0975      0.00000
    127      20.4223      0.00000
    128      20.5422      0.00000
    129      20.7280      0.00000
    130      20.8880      0.00000
    131      20.9120      0.00000
    132      21.2656      0.00000
    133      21.4195      0.00000
    134      21.6201      0.00000
    135      21.7151      0.00000
    136      21.9185      0.00000
    137      22.1149      0.00000
    138      22.2356      0.00000
    139      22.5216      0.00000
    140      22.6114      0.00000
    141      22.7181      0.00000
    142      23.1551      0.00000
    143      23.2468      0.00000
    144      23.4441      0.00000
    145      23.5171      0.00000
    146      23.6567      0.00000
    147      23.7272      0.00000
    148      24.1178      0.00000
    149      24.1464      0.00000
    150      24.2181      0.00000
    151      24.5935      0.00000
    152      24.6415      0.00000
    153      24.8346      0.00000
    154      25.1603      0.00000
    155      25.3319      0.00000
    156      25.4646      0.00000
    157      25.6111      0.00000
    158      25.7563      0.00000
    159      25.9866      0.00000
    160      26.1738      0.00000
    161      26.4296      0.00000
    162      26.7134      0.00000
    163      26.9551      0.00000
    164      27.0849      0.00000
    165      27.2734      0.00000
    166      27.5042      0.00000
    167      27.6545      0.00000
    168      27.9642      0.00000
    169      28.0625      0.00000
    170      28.2282      0.00000
    171      28.5253      0.00000
    172      28.5846      0.00000
    173      28.6989      0.00000
    174      28.8476      0.00000
    175      29.0788      0.00000
    176      29.1417      0.00000
    177      29.2819      0.00000
    178      29.7427      0.00000
    179      29.8271      0.00000
    180      30.0368      0.00000
    181      30.2286      0.00000
    182      30.4481      0.00000
    183      30.6527      0.00000
    184      30.7842      0.00000
    185      31.1298      0.00000
    186      31.3045      0.00000
    187      31.4934      0.00000
    188      31.6628      0.00000
    189      31.9411      0.00000
    190      32.1333      0.00000
    191      32.3958      0.00000
    192      32.6360      0.00000
    193      32.8706      0.00000
    194      33.0647      0.00000
    195      33.1449      0.00000
    196      33.3386      0.00000
    197      33.5056      0.00000
    198      33.6178      0.00000
    199      33.7050      0.00000
    200      33.8584      0.00000
    201      33.9061      0.00000
    202      34.0205      0.00000
    203      34.1498      0.00000
    204      34.2002      0.00000
    205      34.2668      0.00000
    206      34.3206      0.00000
    207      34.4648      0.00000
    208      34.4849      0.00000
    209      34.5803      0.00000
    210      34.8060      0.00000
    211      34.9328      0.00000
    212      35.0030      0.00000
    213      35.1893      0.00000
    214      35.4110      0.00000
    215      35.7415      0.00000
    216      35.8961      0.00000
    217      36.1052      0.00000
    218      36.1252      0.00000
    219      36.2870      0.00000
    220      36.4035      0.00000
    221      36.5543      0.00000
    222      36.6408      0.00000
    223      36.8412      0.00000
    224      37.0947      0.00000
    225      37.3107      0.00000
    226      37.5006      0.00000
    227      37.5529      0.00000
    228      37.6155      0.00000
    229      37.7580      0.00000
    230      37.9918      0.00000
    231      38.2141      0.00000
    232      38.3288      0.00000
    233      38.5167      0.00000
    234      38.5514      0.00000
    235      38.7374      0.00000
    236      38.8583      0.00000
    237      38.9265      0.00000
    238      39.0199      0.00000
    239      39.2273      0.00000
    240      39.3008      0.00000
    241      39.5615      0.00000
    242      39.6310      0.00000
    243      39.7315      0.00000
    244      39.7579      0.00000
    245      39.9022      0.00000
    246      40.0758      0.00000
    247      40.3203      0.00000
    248      40.4198      0.00000
    249      40.6065      0.00000
    250      40.7952      0.00000
    251      40.8295      0.00000
    252      41.1246      0.00000
    253      41.1796      0.00000
    254      41.3087      0.00000
    255      41.3352      0.00000
    256      41.3570      0.00000
    257      41.4930      0.00000
    258      41.5257      0.00000
    259      41.6018      0.00000
    260      41.6141      0.00000
    261      41.6695      0.00000
    262      41.6817      0.00000
    263      41.7073      0.00000
    264      41.7374      0.00000
    265      41.7965      0.00000
    266      41.8529      0.00000
    267      41.8811      0.00000
    268      41.8998      0.00000
    269      41.9339      0.00000
    270      41.9530      0.00000
    271      41.9818      0.00000
    272      42.0065      0.00000
    273      42.0506      0.00000
    274      42.0860      0.00000
    275      42.1120      0.00000
    276      42.1337      0.00000
    277      42.1646      0.00000
    278      42.1947      0.00000
    279      42.2319      0.00000
    280      42.2729      0.00000
    281      42.2911      0.00000
    282      42.3109      0.00000
    283      42.3500      0.00000
    284      42.3784      0.00000
    285      42.4509      0.00000
    286      42.5944      0.00000
    287      42.6150      0.00000
    288      42.6967      0.00000
    289      42.7264      0.00000
    290      42.7730      0.00000
    291      42.9078      0.00000
    292      42.9961      0.00000
    293      43.0591      0.00000
    294      43.2729      0.00000
    295      43.4869      0.00000
    296      43.5948      0.00000
    297      43.7245      0.00000
    298      43.8283      0.00000
    299      43.9218      0.00000
    300      44.1996      0.00000
    301      44.3761      0.00000
    302      44.5901      0.00000
    303      44.6609      0.00000
    304      44.8152      0.00000
    305      44.8899      0.00000
    306      45.0890      0.00000
    307      45.3027      0.00000
    308      45.3765      0.00000
    309      45.6792      0.00000
    310      45.7564      0.00000
    311      46.0093      0.00000
    312      46.0515      0.00000
    313      46.1705      0.00000
    314      46.2395      0.00000
    315      46.4628      0.00000
    316      46.6212      0.00000
    317      46.6397      0.00000
    318      46.7821      0.00000
    319      46.9150      0.00000
    320      47.0329      0.00000
    321      47.0756      0.00000
    322      47.2236      0.00000
    323      47.2833      0.00000
    324      47.4204      0.00000
    325      47.4297      0.00000
    326      47.5302      0.00000
    327      47.5573      0.00000
    328      47.6039      0.00000
    329      47.7144      0.00000
    330      47.7484      0.00000
    331      47.8171      0.00000
    332      47.8662      0.00000
    333      47.9696      0.00000
    334      48.0389      0.00000
    335      48.0715      0.00000
    336      48.2782      0.00000
    337      48.3517      0.00000
    338      48.4539      0.00000
    339      48.5919      0.00000
    340      48.8087      0.00000
    341      48.8900      0.00000
    342      49.2545      0.00000
    343      49.2810      0.00000
    344      49.3515      0.00000
    345      49.5466      0.00000
    346      49.6317      0.00000
    347      49.9524      0.00000
    348      49.9846      0.00000
    349      50.1818      0.00000
    350      50.3721      0.00000
    351      50.4293      0.00000
    352      50.6117      0.00000
    353      50.8067      0.00000
    354      50.9435      0.00000
    355      51.2748      0.00000
    356      51.3149      0.00000
    357      51.4676      0.00000
    358      51.5899      0.00000
    359      51.8561      0.00000
    360      52.0107      0.00000
    361      52.0342      0.00000
    362      52.2636      0.00000
    363      52.4272      0.00000
    364      52.5144      0.00000
    365      52.6495      0.00000
    366      52.7985      0.00000
    367      52.9749      0.00000
    368      53.1076      0.00000
    369      53.1469      0.00000
    370      53.2697      0.00000
    371      53.5058      0.00000
    372      53.5850      0.00000
    373      53.7522      0.00000
    374      53.8852      0.00000
    375      53.9286      0.00000
    376      54.0638      0.00000
    377      54.1238      0.00000
    378      54.3608      0.00000
    379      54.5670      0.00000
    380      54.7415      0.00000
    381      54.7637      0.00000
    382      54.8712      0.00000
    383      54.9804      0.00000
    384      55.3015      0.00000
    385      55.4000      0.00000
    386      55.5489      0.00000
    387      55.6225      0.00000
    388      55.7138      0.00000
    389      55.8025      0.00000
    390      55.9473      0.00000
    391      56.0235      0.00000
    392      56.1217      0.00000
    393      56.3100      0.00000
    394      56.6475      0.00000
    395      56.8368      0.00000
    396      56.8724      0.00000
    397      56.9453      0.00000
    398      57.0563      0.00000
    399      57.2937      0.00000
    400      57.3502      0.00000
    401      57.4081      0.00000
    402      57.5231      0.00000
    403      57.7124      0.00000
    404      57.8991      0.00000
    405      58.0466      0.00000
    406      58.2461      0.00000
    407      58.4045      0.00000
    408      58.5526      0.00000
    409      58.6144      0.00000
    410      58.8643      0.00000
    411      58.9059      0.00000
    412      58.9612      0.00000
    413      59.0931      0.00000
    414      59.1223      0.00000
    415      59.2530      0.00000
    416      59.2755      0.00000
    417      59.5033      0.00000
    418      59.5560      0.00000
    419      59.6828      0.00000
    420      59.8232      0.00000
    421      60.1332      0.00000
    422      60.4158      0.00000
    423      60.4800      0.00000
    424      60.5761      0.00000
    425      60.7510      0.00000
    426      60.9942      0.00000
    427      61.0555      0.00000
    428      61.1226      0.00000
    429      61.2992      0.00000
    430      61.4086      0.00000
    431      61.5200      0.00000
    432      61.5650      0.00000
    433      61.6314      0.00000
    434      61.8292      0.00000
    435      61.8659      0.00000
    436      62.0799      0.00000
    437      62.1801      0.00000
    438      62.3765      0.00000
    439      62.5110      0.00000
    440      62.6000      0.00000
    441      62.7102      0.00000
    442      62.8613      0.00000
    443      63.0988      0.00000
    444      63.1348      0.00000
    445      63.3156      0.00000
    446      63.4756      0.00000
    447      63.5281      0.00000
    448      63.7154      0.00000
    449      63.8218      0.00000
    450      63.8811      0.00000
    451      63.9606      0.00000
    452      64.1276      0.00000
    453      64.2910      0.00000
    454      64.3564      0.00000
    455      64.5237      0.00000
    456      64.6421      0.00000
    457      64.6991      0.00000
    458      64.8782      0.00000
    459      64.9715      0.00000
    460      65.1018      0.00000
    461      65.3029      0.00000
    462      65.3408      0.00000
    463      65.4401      0.00000
    464      65.5895      0.00000
    465      65.8627      0.00000
    466      66.0039      0.00000
    467      66.0952      0.00000
    468      66.1441      0.00000
    469      66.2808      0.00000
    470      66.4628      0.00000
    471      66.6411      0.00000
    472      66.7813      0.00000
    473      67.0212      0.00000
    474      67.1286      0.00000
    475      67.3454      0.00000
    476      67.6961      0.00000
    477      67.8466      0.00000
    478      68.0030      0.00000
    479      68.4518      0.00000
    480      68.6178      0.00000
    481      68.8557      0.00000
    482      69.1258      0.00000
    483      69.2635      0.00000
    484      69.4213      0.00000
    485      69.6453      0.00000
    486      69.7068      0.00000
    487      70.0201      0.00000
    488      70.2275      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
 -7.265   0.025   0.019  -0.027  -0.006  -7.490   0.024   0.019
  0.025  -7.225  -0.005  -0.020   0.017   0.024  -7.451  -0.005
  0.019  -0.005  -7.252   0.002   0.017   0.019  -0.005  -7.477
 -0.027  -0.020   0.002  -7.265   0.018  -0.027  -0.020   0.002
 -0.006   0.017   0.017   0.018  -7.272  -0.006   0.017   0.016
 -7.490   0.024   0.019  -0.027  -0.006  -7.704   0.024   0.018
  0.024  -7.451  -0.005  -0.020   0.017   0.024  -7.665  -0.005
  0.019  -0.005  -7.477   0.002   0.016   0.018  -0.005  -7.692
 -0.027  -0.020   0.002  -7.490   0.018  -0.027  -0.020   0.002
 -0.006   0.017   0.016   0.018  -7.497  -0.005   0.017   0.016
  0.015   0.014  -0.011  -0.018   0.014   0.015   0.014  -0.012
  0.031   0.029  -0.023  -0.037   0.028   0.031   0.028  -0.023
 -0.021   0.011   0.009  -0.002   0.012  -0.021   0.011   0.009
 -0.002  -0.012   0.014  -0.022   0.005  -0.002  -0.012   0.014
 -0.015  -0.002   0.020   0.021  -0.034  -0.015  -0.002   0.020
 -0.028   0.015   0.012  -0.003   0.017  -0.028   0.015   0.012
 -0.003  -0.016   0.020  -0.028   0.006  -0.003  -0.016   0.020
 -0.019  -0.003   0.025   0.027  -0.044  -0.020  -0.003   0.026
 total augmentation occupancy for first ion, spin component:           1
  2.408  -0.458  -0.241   0.131  -0.275  -3.456   0.589   0.281  -0.176   0.324  -0.217  -0.008   0.026   0.010   0.014   0.004
 -0.458   1.539  -0.044   0.242   0.153   0.572  -2.446   0.068  -0.321  -0.141   0.136  -0.010  -0.054   0.035   0.026   0.004
 -0.241  -0.044   1.628  -0.386  -0.090   0.291   0.064  -2.371   0.492   0.226   0.149   0.004  -0.063  -0.054   0.038   0.004
  0.131   0.242  -0.386   2.034   0.052  -0.171  -0.334   0.479  -3.122   0.004   0.223   0.011   0.008   0.062   0.047   0.001
 -0.275   0.153  -0.090   0.052   1.887   0.329  -0.153   0.225   0.009  -2.961   0.013  -0.024  -0.095   0.003  -0.055   0.007
 -3.456   0.572   0.291  -0.171   0.329   5.387  -0.576  -0.366   0.031  -0.397   0.249   0.029  -0.013  -0.035  -0.044  -0.010
  0.589  -2.446   0.064  -0.334  -0.153  -0.576   4.376  -0.034   0.355   0.098  -0.103   0.030   0.082  -0.039  -0.041  -0.005
  0.281   0.068  -2.371   0.479   0.225  -0.366  -0.034   3.948  -0.626  -0.407  -0.221  -0.013   0.027   0.018  -0.057   0.002
 -0.176  -0.321   0.492  -3.122   0.009   0.031   0.355  -0.626   5.114  -0.139  -0.224  -0.034  -0.038  -0.073  -0.023   0.002
  0.324  -0.141   0.226   0.004  -2.961  -0.397   0.098  -0.407  -0.139   4.972   0.080   0.043   0.089  -0.037   0.065  -0.004
 -0.217   0.136   0.149   0.223   0.013   0.249  -0.103  -0.221  -0.224   0.080   1.982  -0.077  -0.037   0.024   0.006   0.002
 -0.008  -0.010   0.004   0.011  -0.024   0.029   0.030  -0.013  -0.034   0.043  -0.077   0.006   0.004  -0.000  -0.001  -0.000
  0.026  -0.054  -0.063   0.008  -0.095  -0.013   0.082   0.027  -0.038   0.089  -0.037   0.004   0.305   0.000  -0.008  -0.034
  0.010   0.035  -0.054   0.062   0.003  -0.035  -0.039   0.018  -0.073  -0.037   0.024  -0.000   0.000   0.250  -0.015   0.000
  0.014   0.026   0.038   0.047  -0.055  -0.044  -0.041  -0.057  -0.023   0.065   0.006  -0.001  -0.008  -0.015   0.318   0.002
  0.004   0.004   0.004   0.001   0.007  -0.010  -0.005   0.002   0.002  -0.004   0.002  -0.000  -0.034   0.000   0.002   0.004
  0.000  -0.001   0.004   0.000  -0.003   0.002  -0.001   0.002  -0.004   0.009   0.000   0.000   0.000  -0.029   0.000  -0.000
  0.003  -0.002  -0.012  -0.014   0.022  -0.006   0.003   0.020   0.020  -0.035  -0.007  -0.000   0.001   0.001  -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
 -----------------------------------------------------------------------------------------------
   0.799E+01 -.476E+02 -.343E+02   -.616E+01 0.485E+02 0.334E+02   -.322E+00 0.252E+00 0.377E-01   0.593E-02 0.809E-03 -.936E-03
   -.446E+02 -.597E+01 0.536E+01   0.442E+02 0.664E+01 -.728E+01   0.714E+00 0.347E+00 -.353E+00   -.567E-02 -.338E-02 -.405E-02
   -.192E+02 -.131E+01 0.130E+01   0.165E+02 0.142E+01 -.320E+01   0.119E+01 -.133E+01 0.350E+00   -.835E-02 0.172E-02 -.225E-02
   0.828E+02 -.191E+02 0.165E+02   -.836E+02 0.186E+02 -.165E+02   -.537E+00 -.996E-02 0.474E+00   0.780E-02 -.629E-03 0.132E-02
   -.117E+02 0.109E+03 -.109E+03   0.132E+02 -.110E+03 0.111E+03   0.302E+00 0.533E+00 -.250E+00   -.722E-02 -.938E-03 0.194E-03
   0.408E+02 -.108E+03 0.108E+03   -.417E+02 0.108E+03 -.108E+03   -.835E+00 -.471E+00 -.487E+00   -.995E-02 -.442E-02 0.715E-02
   -.113E+03 0.318E+02 -.974E+01   0.114E+03 -.310E+02 0.988E+01   -.255E+00 -.132E+01 -.866E+00   -.950E-02 0.119E-01 0.745E-02
   0.132E+03 0.505E+01 0.644E+02   -.132E+03 -.431E+01 -.650E+02   0.418E+00 0.818E-01 0.242E+00   0.168E-01 0.636E-02 0.175E-02
   0.207E+02 0.560E+02 -.384E+02   -.201E+02 -.555E+02 0.391E+02   -.114E+01 0.855E-01 -.118E+01   0.457E-02 -.393E-03 -.152E-02
   -.287E+02 0.246E+02 0.432E+02   0.286E+02 -.241E+02 -.433E+02   -.438E+00 -.123E+01 0.231E+00   -.796E-02 -.207E-02 0.329E-02
   0.446E+02 0.119E+02 -.622E+01   -.436E+02 -.114E+02 0.656E+01   -.970E+00 -.986E+00 -.948E-01   0.526E-02 -.139E-02 -.698E-03
   -.692E+02 -.521E+02 0.190E+02   0.690E+02 0.525E+02 -.179E+02   0.149E+01 0.614E+00 0.670E+00   0.290E-03 -.152E-02 0.876E-03
   -.140E+02 0.660E+02 0.258E+02   0.157E+02 -.665E+02 -.265E+02   0.532E+00 -.357E-01 0.733E+00   0.289E-02 0.515E-02 -.243E-02
   0.209E+02 -.445E+02 -.769E+02   -.220E+02 0.441E+02 0.774E+02   0.142E+00 0.743E+00 0.126E+01   -.207E-02 0.221E-03 -.184E-02
   0.227E+02 0.280E+02 0.700E+01   -.238E+02 -.286E+02 -.581E+01   0.481E+00 0.133E+01 -.154E+01   0.183E-02 0.513E-02 -.320E-02
   -.715E+02 -.519E+02 -.176E+02   0.723E+02 0.519E+02 0.169E+02   -.301E+00 -.421E+00 0.271E+01   -.602E-02 -.410E-02 0.158E-03
 -----------------------------------------------------------------------------------------------
   -.457E+00 0.181E+01 -.194E+01   0.284E-13 0.639E-13 -.213E-13   0.465E+00 -.182E+01 0.193E+01   -.114E-01 0.125E-01 0.529E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17033      2.31473      1.06803         1.514743      1.107270     -0.860842
      5.02986      4.92995      1.96074         0.341156      1.022140     -2.272668
      5.43111      1.88125      1.73305        -1.551574     -1.210358     -1.551752
      1.80398      4.30918      5.33074        -1.343463     -0.468223      0.404468
      3.36462      6.25266      0.02544         1.795244     -0.807791      1.093932
      3.69033      3.09066      3.71415        -1.774197     -0.313614     -0.943206
      5.37214      1.45842      5.25435         0.320329     -0.549712     -0.719779
      2.00943      1.17941      4.80710        -0.526441      0.826767     -0.312194
      0.51430      6.27823      0.20686        -0.524216      0.592383     -0.481705
      4.29133      5.66575      4.19059        -0.600082     -0.784792      0.086880
      1.96839      4.79935      2.17509         0.086267     -0.555383      0.245559
      6.37418      3.39283      3.47194         1.298706      0.996001      1.813297
      0.21298      0.25604      3.03468         2.189141     -0.551933      0.069359
      3.42542      3.00076      0.18223        -0.963591      0.330291      1.736380
      3.08854      0.83424      2.33596        -0.666450      0.708138     -0.354155
      5.56782      4.04837      6.07740         0.401195     -0.334852      2.046249
 -----------------------------------------------------------------------------------
    total drift:                               -0.003233      0.006333     -0.000176


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.81392497 eV

  energy  without entropy=     -175.81916669  energy(sigma->0) =     -175.81567221
 
 d Force = 0.2171398E-01[ 0.966E-02, 0.338E-01]  d Energy = 0.2177404E-01-0.601E-04
 d Force =-0.1702042E+01[-0.184E+01,-0.157E+01]  d Ewald  =-0.1701898E+01-0.144E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9944

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.813925  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.875013 eV

  maximum distance moved by ions :      0.21E-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    3.54: real time    3.56


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.39: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.43

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1460886E-01  (-0.1078397E-03)
 number of electron     112.0000030 magnetization 
 augmentation part       25.2155965 magnetization 

 Broyden mixing:
  rms(total) = 0.28741E-02    rms(broyden)= 0.28696E-02
  rms(prec ) = 0.34084E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6506.73272429
  -Hartree energ DENC   =      -975.31636497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07194705
  PAW double counting   =     15336.33552414   -14483.93914482
  entropy T*S    EENTRO =         0.00510408
  eigenvalues    EBANDS =      -255.44011875
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.82854119 eV

  energy without entropy =     -175.83364527  energy(sigma->0) =     -175.83024255


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




----------------------------------------- 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    0.39: 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) :-0.3811170E-03  (-0.4291801E-03)
 number of electron     112.0000030 magnetization 
 augmentation part       25.2154460 magnetization 

 Broyden mixing:
  rms(total) = 0.19999E-02    rms(broyden)= 0.19976E-02
  rms(prec ) = 0.27252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0288
  1.0288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6506.73272429
  -Hartree energ DENC   =      -975.31967598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07203919
  PAW double counting   =     15335.88651866   -14483.49076966
  entropy T*S    EENTRO =         0.00510596
  eigenvalues    EBANDS =      -255.43646827
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.82892230 eV

  energy without entropy =     -175.83402827  energy(sigma->0) =     -175.83062429


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.34: real time    0.34
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.64: real time    0.64

 eigenvalue-minimisations  :   827
 total energy-change (2. order) : 0.3956355E-05  (-0.9284281E-05)
 number of electron     112.0000030 magnetization 
 augmentation part       25.2154460 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6506.73272429
  -Hartree energ DENC   =      -975.32082841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.07198904
  PAW double counting   =     15335.68928426   -14483.29370835
  entropy T*S    EENTRO =         0.00510562
  eigenvalues    EBANDS =      -255.43518860
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.82891835 eV

  energy without entropy =     -175.83402397  energy(sigma->0) =     -175.83062022


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




 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 -36.6365       2 -36.5912       3 -36.5328       4 -36.5281       5 -33.6546
       6 -34.0905       7 -33.9152       8 -33.6394       9 -34.9797      10 -34.1442
      11 -35.1111      12 -34.5476      13 -38.8162      14 -38.9943      15 -38.4795
      16 -38.3936
 
 
 
 E-fermi :   6.5983     XC(G=0): -12.6511     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7126      2.00000
      2     -24.6554      2.00000
      3     -24.5697      2.00000
      4     -24.4839      2.00000
      5     -24.3657      2.00000
      6     -24.2673      2.00000
      7     -24.1571      2.00000
      8     -24.1269      2.00000
      9     -23.9683      2.00000
     10     -23.9233      2.00000
     11     -23.8950      2.00000
     12     -23.4155      2.00000
     13      -1.3609      2.00000
     14       1.2836      2.00000
     15       1.3669      2.00000
     16       1.4701      2.00000
     17       1.6978      2.00000
     18       1.7622      2.00000
     19       1.9357      2.00000
     20       2.0629      2.00000
     21       2.2293      2.00000
     22       2.2390      2.00000
     23       2.2986      2.00000
     24       2.6305      2.00000
     25       2.6838      2.00000
     26       2.8552      2.00000
     27       2.9576      2.00000
     28       3.1296      2.00000
     29       3.2268      2.00000
     30       3.2997      2.00000
     31       3.4879      2.00000
     32       3.5243      2.00000
     33       3.7329      2.00000
     34       3.8043      2.00000
     35       3.8511      2.00000
     36       3.9512      2.00000
     37       4.0670      2.00000
     38       4.0980      2.00000
     39       4.2395      2.00000
     40       4.3596      2.00000
     41       4.4387      2.00000
     42       4.5888      2.00000
     43       4.6449      2.00000
     44       4.8063      2.00000
     45       4.9083      2.00000
     46       4.9903      2.00000
     47       5.0379      2.00000
     48       5.3118      2.00000
     49       5.4613      2.00000
     50       5.5826      2.00000
     51       5.7269      2.00000
     52       5.7716      2.00000
     53       5.8291      2.00000
     54       5.9986      2.00000
     55       6.3162      2.00004
     56       6.5257      2.00026
     57       6.8496     -0.00030
     58       6.9468     -0.00000
     59       7.0706     -0.00000
     60       7.1882     -0.00000
     61       7.3636     -0.00000
     62       7.4816     -0.00000
     63       7.5271     -0.00000
     64       7.7807     -0.00000
     65       7.8377     -0.00000
     66       8.0032     -0.00000
     67       8.0600     -0.00000
     68       8.1173     -0.00000
     69       8.3160     -0.00000
     70       8.3631     -0.00000
     71       8.5264     -0.00000
     72       8.6530     -0.00000
     73       8.7798     -0.00000
     74       8.9562      0.00000
     75       9.0582      0.00000
     76       9.1742      0.00000
     77       9.3815      0.00000
     78       9.4177      0.00000
     79       9.5251      0.00000
     80       9.6076      0.00000
     81       9.8456      0.00000
     82       9.8904      0.00000
     83       9.9964      0.00000
     84      10.0472      0.00000
     85      10.2138      0.00000
     86      10.2917      0.00000
     87      10.4404      0.00000
     88      10.4737      0.00000
     89      10.6336      0.00000
     90      10.7333      0.00000
     91      10.8794      0.00000
     92      10.9203      0.00000
     93      10.9634      0.00000
     94      11.0760      0.00000
     95      11.2480      0.00000
     96      11.4424      0.00000
     97      11.6489      0.00000
     98      11.6766      0.00000
     99      11.7689      0.00000
    100      12.0747      0.00000
    101      12.1163      0.00000
    102      12.3514      0.00000
    103      12.6678      0.00000
    104      13.1206      0.00000
    105      13.8620      0.00000
    106      14.5302      0.00000
    107      14.8192      0.00000
    108      15.8154      0.00000
    109      16.1794      0.00000
    110      16.5124      0.00000
    111      16.7528      0.00000
    112      16.8028      0.00000
    113      17.0195      0.00000
    114      17.4588      0.00000
    115      17.5465      0.00000
    116      17.8531      0.00000
    117      18.0048      0.00000
    118      18.6695      0.00000
    119      19.0372      0.00000
    120      19.1155      0.00000
    121      19.3695      0.00000
    122      19.4994      0.00000
    123      19.8780      0.00000
    124      19.9044      0.00000
    125      20.0306      0.00000
    126      20.0872      0.00000
    127      20.4218      0.00000
    128      20.5255      0.00000
    129      20.7313      0.00000
    130      20.8924      0.00000
    131      20.8966      0.00000
    132      21.2400      0.00000
    133      21.4141      0.00000
    134      21.6098      0.00000
    135      21.7175      0.00000
    136      21.9180      0.00000
    137      22.1207      0.00000
    138      22.2367      0.00000
    139      22.5168      0.00000
    140      22.5943      0.00000
    141      22.7158      0.00000
    142      23.1410      0.00000
    143      23.2452      0.00000
    144      23.4546      0.00000
    145      23.4915      0.00000
    146      23.6435      0.00000
    147      23.7486      0.00000
    148      24.0999      0.00000
    149      24.1271      0.00000
    150      24.2127      0.00000
    151      24.6252      0.00000
    152      24.6356      0.00000
    153      24.8371      0.00000
    154      25.1660      0.00000
    155      25.3411      0.00000
    156      25.4652      0.00000
    157      25.5973      0.00000
    158      25.7445      0.00000
    159      25.9900      0.00000
    160      26.1919      0.00000
    161      26.4359      0.00000
    162      26.7301      0.00000
    163      26.9793      0.00000
    164      27.0853      0.00000
    165      27.2777      0.00000
    166      27.4820      0.00000
    167      27.6806      0.00000
    168      27.9778      0.00000
    169      28.0735      0.00000
    170      28.2410      0.00000
    171      28.5184      0.00000
    172      28.5881      0.00000
    173      28.6886      0.00000
    174      28.8394      0.00000
    175      29.0856      0.00000
    176      29.1159      0.00000
    177      29.2754      0.00000
    178      29.7417      0.00000
    179      29.8410      0.00000
    180      30.0286      0.00000
    181      30.2328      0.00000
    182      30.4559      0.00000
    183      30.6484      0.00000
    184      30.8036      0.00000
    185      31.1390      0.00000
    186      31.3052      0.00000
    187      31.4904      0.00000
    188      31.6341      0.00000
    189      31.9407      0.00000
    190      32.1369      0.00000
    191      32.3958      0.00000
    192      32.6469      0.00000
    193      32.8891      0.00000
    194      33.0665      0.00000
    195      33.1503      0.00000
    196      33.3406      0.00000
    197      33.4885      0.00000
    198      33.6203      0.00000
    199      33.7383      0.00000
    200      33.8614      0.00000
    201      33.9310      0.00000
    202      34.0275      0.00000
    203      34.1489      0.00000
    204      34.1982      0.00000
    205      34.2716      0.00000
    206      34.3166      0.00000
    207      34.4710      0.00000
    208      34.4821      0.00000
    209      34.5623      0.00000
    210      34.7901      0.00000
    211      34.9354      0.00000
    212      35.0032      0.00000
    213      35.1737      0.00000
    214      35.4222      0.00000
    215      35.7589      0.00000
    216      35.8955      0.00000
    217      36.1052      0.00000
    218      36.1152      0.00000
    219      36.2899      0.00000
    220      36.3967      0.00000
    221      36.5587      0.00000
    222      36.6204      0.00000
    223      36.8477      0.00000
    224      37.0740      0.00000
    225      37.2865      0.00000
    226      37.4999      0.00000
    227      37.5698      0.00000
    228      37.6316      0.00000
    229      37.7614      0.00000
    230      38.0029      0.00000
    231      38.1975      0.00000
    232      38.3284      0.00000
    233      38.5143      0.00000
    234      38.5316      0.00000
    235      38.7271      0.00000
    236      38.8489      0.00000
    237      38.9199      0.00000
    238      39.0170      0.00000
    239      39.2312      0.00000
    240      39.2999      0.00000
    241      39.5658      0.00000
    242      39.6145      0.00000
    243      39.7297      0.00000
    244      39.7648      0.00000
    245      39.9069      0.00000
    246      40.0814      0.00000
    247      40.3145      0.00000
    248      40.4234      0.00000
    249      40.6229      0.00000
    250      40.7873      0.00000
    251      40.8339      0.00000
    252      41.1282      0.00000
    253      41.1787      0.00000
    254      41.2910      0.00000
    255      41.3235      0.00000
    256      41.3589      0.00000
    257      41.4927      0.00000
    258      41.5152      0.00000
    259      41.6032      0.00000
    260      41.6141      0.00000
    261      41.6654      0.00000
    262      41.6848      0.00000
    263      41.6997      0.00000
    264      41.7398      0.00000
    265      41.7970      0.00000
    266      41.8523      0.00000
    267      41.8814      0.00000
    268      41.8968      0.00000
    269      41.9356      0.00000
    270      41.9554      0.00000
    271      41.9896      0.00000
    272      42.0112      0.00000
    273      42.0521      0.00000
    274      42.0906      0.00000
    275      42.1124      0.00000
    276      42.1343      0.00000
    277      42.1685      0.00000
    278      42.2016      0.00000
    279      42.2314      0.00000
    280      42.2844      0.00000
    281      42.2892      0.00000
    282      42.3128      0.00000
    283      42.3633      0.00000
    284      42.3768      0.00000
    285      42.4455      0.00000
    286      42.5962      0.00000
    287      42.6160      0.00000
    288      42.6980      0.00000
    289      42.7346      0.00000
    290      42.7769      0.00000
    291      42.9070      0.00000
    292      42.9986      0.00000
    293      43.0555      0.00000
    294      43.2688      0.00000
    295      43.4905      0.00000
    296      43.5983      0.00000
    297      43.7430      0.00000
    298      43.8172      0.00000
    299      43.9017      0.00000
    300      44.1723      0.00000
    301      44.3831      0.00000
    302      44.5895      0.00000
    303      44.6518      0.00000
    304      44.8247      0.00000
    305      44.9122      0.00000
    306      45.0891      0.00000
    307      45.3087      0.00000
    308      45.4089      0.00000
    309      45.6978      0.00000
    310      45.7300      0.00000
    311      46.0036      0.00000
    312      46.0487      0.00000
    313      46.1476      0.00000
    314      46.2516      0.00000
    315      46.4475      0.00000
    316      46.6403      0.00000
    317      46.6615      0.00000
    318      46.7727      0.00000
    319      46.9132      0.00000
    320      47.0266      0.00000
    321      47.0857      0.00000
    322      47.2456      0.00000
    323      47.2820      0.00000
    324      47.4195      0.00000
    325      47.4247      0.00000
    326      47.5297      0.00000
    327      47.5487      0.00000
    328      47.6025      0.00000
    329      47.7099      0.00000
    330      47.7416      0.00000
    331      47.8097      0.00000
    332      47.8760      0.00000
    333      47.9566      0.00000
    334      48.0351      0.00000
    335      48.0688      0.00000
    336      48.2942      0.00000
    337      48.3326      0.00000
    338      48.4422      0.00000
    339      48.5768      0.00000
    340      48.8116      0.00000
    341      48.9079      0.00000
    342      49.2653      0.00000
    343      49.2817      0.00000
    344      49.3411      0.00000
    345      49.5412      0.00000
    346      49.6454      0.00000
    347      49.9410      0.00000
    348      49.9883      0.00000
    349      50.1784      0.00000
    350      50.3594      0.00000
    351      50.4125      0.00000
    352      50.6177      0.00000
    353      50.8134      0.00000
    354      50.9518      0.00000
    355      51.2853      0.00000
    356      51.3219      0.00000
    357      51.4771      0.00000
    358      51.5707      0.00000
    359      51.8793      0.00000
    360      52.0061      0.00000
    361      52.0421      0.00000
    362      52.2649      0.00000
    363      52.4048      0.00000
    364      52.5205      0.00000
    365      52.6402      0.00000
    366      52.7958      0.00000
    367      52.9992      0.00000
    368      53.1009      0.00000
    369      53.1462      0.00000
    370      53.2785      0.00000
    371      53.4974      0.00000
    372      53.5960      0.00000
    373      53.7691      0.00000
    374      53.8764      0.00000
    375      53.9144      0.00000
    376      54.0662      0.00000
    377      54.1311      0.00000
    378      54.3554      0.00000
    379      54.5445      0.00000
    380      54.7330      0.00000
    381      54.7738      0.00000
    382      54.8462      0.00000
    383      54.9793      0.00000
    384      55.2755      0.00000
    385      55.3813      0.00000
    386      55.5481      0.00000
    387      55.6056      0.00000
    388      55.7350      0.00000
    389      55.8192      0.00000
    390      55.9415      0.00000
    391      56.0286      0.00000
    392      56.1198      0.00000
    393      56.3189      0.00000
    394      56.6419      0.00000
    395      56.8385      0.00000
    396      56.8548      0.00000
    397      56.9486      0.00000
    398      57.0575      0.00000
    399      57.2982      0.00000
    400      57.3473      0.00000
    401      57.4181      0.00000
    402      57.5334      0.00000
    403      57.7201      0.00000
    404      57.8741      0.00000
    405      58.0339      0.00000
    406      58.2471      0.00000
    407      58.4081      0.00000
    408      58.5584      0.00000
    409      58.6334      0.00000
    410      58.8352      0.00000
    411      58.9050      0.00000
    412      58.9473      0.00000
    413      59.0869      0.00000
    414      59.1292      0.00000
    415      59.2559      0.00000
    416      59.2842      0.00000
    417      59.5020      0.00000
    418      59.5702      0.00000
    419      59.7074      0.00000
    420      59.8487      0.00000
    421      60.1351      0.00000
    422      60.4073      0.00000
    423      60.4907      0.00000
    424      60.5564      0.00000
    425      60.7474      0.00000
    426      60.9764      0.00000
    427      61.0611      0.00000
    428      61.1246      0.00000
    429      61.2797      0.00000
    430      61.4076      0.00000
    431      61.5247      0.00000
    432      61.5692      0.00000
    433      61.6434      0.00000
    434      61.8351      0.00000
    435      61.8572      0.00000
    436      62.0728      0.00000
    437      62.1580      0.00000
    438      62.3753      0.00000
    439      62.5214      0.00000
    440      62.6200      0.00000
    441      62.7056      0.00000
    442      62.8655      0.00000
    443      63.1003      0.00000
    444      63.1717      0.00000
    445      63.3274      0.00000
    446      63.4886      0.00000
    447      63.5396      0.00000
    448      63.7143      0.00000
    449      63.8137      0.00000
    450      63.8839      0.00000
    451      63.9514      0.00000
    452      64.1230      0.00000
    453      64.2947      0.00000
    454      64.3526      0.00000
    455      64.5376      0.00000
    456      64.6374      0.00000
    457      64.7108      0.00000
    458      64.8671      0.00000
    459      64.9558      0.00000
    460      65.0866      0.00000
    461      65.3137      0.00000
    462      65.3325      0.00000
    463      65.4448      0.00000
    464      65.6030      0.00000
    465      65.8638      0.00000
    466      66.0194      0.00000
    467      66.1002      0.00000
    468      66.1532      0.00000
    469      66.2899      0.00000
    470      66.4302      0.00000
    471      66.6368      0.00000
    472      66.7964      0.00000
    473      67.0097      0.00000
    474      67.1439      0.00000
    475      67.3512      0.00000
    476      67.7059      0.00000
    477      67.8616      0.00000
    478      67.9985      0.00000
    479      68.4232      0.00000
    480      68.6311      0.00000
    481      68.8381      0.00000
    482      69.1341      0.00000
    483      69.2812      0.00000
    484      69.4428      0.00000
    485      69.5862      0.00000
    486      69.7343      0.00000
    487      70.0223      0.00000
    488      70.4361      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
 -7.265   0.025   0.020  -0.027  -0.006  -7.490   0.025   0.019
  0.025  -7.226  -0.005  -0.021   0.017   0.025  -7.451  -0.005
  0.020  -0.005  -7.252   0.003   0.016   0.019  -0.005  -7.477
 -0.027  -0.021   0.003  -7.265   0.019  -0.027  -0.020   0.003
 -0.006   0.017   0.016   0.019  -7.271  -0.006   0.017   0.016
 -7.490   0.025   0.019  -0.027  -0.006  -7.704   0.025   0.019
  0.025  -7.451  -0.005  -0.020   0.017   0.025  -7.666  -0.005
  0.019  -0.005  -7.477   0.003   0.016   0.019  -0.005  -7.692
 -0.027  -0.020   0.003  -7.490   0.019  -0.027  -0.020   0.003
 -0.006   0.017   0.016   0.019  -7.496  -0.005   0.017   0.016
  0.016   0.014  -0.011  -0.019   0.014   0.016   0.014  -0.011
  0.031   0.029  -0.023  -0.038   0.027   0.032   0.028  -0.023
 -0.019   0.010   0.008  -0.002   0.011  -0.019   0.010   0.008
 -0.002  -0.010   0.013  -0.019   0.005  -0.002  -0.011   0.013
 -0.013  -0.002   0.018   0.019  -0.031  -0.013  -0.002   0.018
 -0.025   0.013   0.010  -0.003   0.015  -0.025   0.013   0.011
 -0.003  -0.014   0.018  -0.025   0.006  -0.003  -0.014   0.018
 -0.017  -0.003   0.023   0.025  -0.040  -0.017  -0.003   0.024
 total augmentation occupancy for first ion, spin component:           1
  2.389  -0.457  -0.239   0.127  -0.270  -3.432   0.588   0.280  -0.168   0.318  -0.216  -0.009   0.020   0.012   0.009   0.004
 -0.457   1.544  -0.046   0.237   0.151   0.572  -2.455   0.070  -0.316  -0.140   0.140  -0.010  -0.046   0.030   0.026   0.003
 -0.239  -0.046   1.629  -0.385  -0.086   0.290   0.066  -2.368   0.494   0.222   0.143   0.004  -0.061  -0.051   0.037   0.004
  0.127   0.237  -0.385   2.024   0.042  -0.163  -0.329   0.482  -3.109   0.017   0.231   0.011   0.008   0.054   0.048   0.001
 -0.270   0.151  -0.086   0.042   1.876   0.323  -0.151   0.220   0.022  -2.948   0.013  -0.024  -0.092   0.002  -0.053   0.007
 -3.432   0.572   0.290  -0.163   0.323   5.356  -0.576  -0.364   0.020  -0.390   0.246   0.030  -0.006  -0.034  -0.038  -0.010
  0.588  -2.455   0.066  -0.329  -0.151  -0.576   4.387  -0.036   0.349   0.098  -0.110   0.031   0.072  -0.031  -0.041  -0.004
  0.280   0.070  -2.368   0.482   0.220  -0.364  -0.036   3.947  -0.630  -0.403  -0.214  -0.013   0.025   0.014  -0.055   0.001
 -0.168  -0.316   0.494  -3.109   0.022   0.020   0.349  -0.630   5.096  -0.155  -0.230  -0.035  -0.038  -0.065  -0.025   0.002
  0.318  -0.140   0.222   0.017  -2.948  -0.390   0.098  -0.403  -0.155   4.956   0.079   0.042   0.083  -0.035   0.064  -0.004
 -0.216   0.140   0.143   0.231   0.013   0.246  -0.110  -0.214  -0.230   0.079   1.981  -0.078  -0.032   0.020   0.006   0.002
 -0.009  -0.010   0.004   0.011  -0.024   0.030   0.031  -0.013  -0.035   0.042  -0.078   0.006   0.004  -0.000  -0.001  -0.000
  0.020  -0.046  -0.061   0.008  -0.092  -0.006   0.072   0.025  -0.038   0.083  -0.032   0.004   0.305  -0.001  -0.008  -0.034
  0.012   0.030  -0.051   0.054   0.002  -0.034  -0.031   0.014  -0.065  -0.035   0.020  -0.000  -0.001   0.249  -0.016   0.000
  0.009   0.026   0.037   0.048  -0.053  -0.038  -0.041  -0.055  -0.025   0.064   0.006  -0.001  -0.008  -0.016   0.318   0.002
  0.004   0.003   0.004   0.001   0.007  -0.010  -0.004   0.001   0.002  -0.004   0.002  -0.000  -0.034   0.000   0.002   0.004
 -0.000  -0.001   0.004   0.001  -0.003   0.002  -0.001   0.003  -0.004   0.009   0.001  -0.000   0.000  -0.029   0.001  -0.000
  0.003  -0.002  -0.011  -0.013   0.020  -0.006   0.003   0.018   0.019  -0.033  -0.006  -0.000   0.002   0.001  -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
 -----------------------------------------------------------------------------------------------
   0.993E+01 -.466E+02 -.360E+02   -.824E+01 0.474E+02 0.351E+02   -.243E+00 0.142E+00 0.137E+00   -.747E-02 -.218E-02 -.534E-03
   -.454E+02 -.473E+01 0.471E+01   0.451E+02 0.534E+01 -.655E+01   0.819E+00 0.352E+00 -.421E+00   0.573E-02 -.409E-02 0.152E-02
   -.199E+02 -.182E+01 0.214E+01   0.172E+02 0.189E+01 -.412E+01   0.112E+01 -.130E+01 0.290E+00   0.689E-02 0.111E-02 -.928E-03
   0.833E+02 -.204E+02 0.170E+02   -.842E+02 0.200E+02 -.171E+02   -.469E+00 0.446E-01 0.360E+00   -.302E-02 -.352E-02 0.733E-05
   -.122E+02 0.111E+03 -.111E+03   0.137E+02 -.112E+03 0.113E+03   0.266E+00 0.602E+00 -.339E+00   0.896E-02 0.779E-02 -.722E-02
   0.395E+02 -.107E+03 0.108E+03   -.403E+02 0.107E+03 -.109E+03   -.868E+00 -.446E+00 -.446E+00   0.108E-01 -.523E-02 0.150E-02
   -.116E+03 0.285E+02 -.927E+01   0.117E+03 -.275E+02 0.945E+01   -.228E+00 -.138E+01 -.836E+00   0.690E-02 0.199E-03 0.143E-02
   0.135E+03 0.415E+01 0.678E+02   -.136E+03 -.325E+01 -.687E+02   0.448E+00 -.206E-01 0.333E+00   -.900E-02 0.604E-02 0.242E-02
   0.212E+02 0.550E+02 -.389E+02   -.206E+02 -.545E+02 0.396E+02   -.115E+01 0.137E+00 -.115E+01   -.538E-02 0.537E-02 0.105E-03
   -.291E+02 0.261E+02 0.439E+02   0.290E+02 -.257E+02 -.440E+02   -.436E+00 -.131E+01 0.234E+00   0.608E-02 0.876E-03 0.135E-02
   0.458E+02 0.115E+02 -.670E+01   -.447E+02 -.111E+02 0.701E+01   -.103E+01 -.949E+00 -.115E+00   -.410E-02 -.383E-02 0.300E-03
   -.682E+02 -.520E+02 0.188E+02   0.680E+02 0.525E+02 -.176E+02   0.142E+01 0.667E+00 0.715E+00   -.292E-02 -.412E-02 -.144E-02
   -.155E+02 0.656E+02 0.260E+02   0.172E+02 -.661E+02 -.267E+02   0.566E+00 -.386E-01 0.757E+00   -.456E-02 0.463E-02 0.822E-03
   0.186E+02 -.444E+02 -.775E+02   -.196E+02 0.439E+02 0.781E+02   0.144E+00 0.725E+00 0.131E+01   0.415E-02 -.487E-02 -.389E-03
   0.235E+02 0.267E+02 0.571E+01   -.246E+02 -.273E+02 -.447E+01   0.449E+00 0.140E+01 -.148E+01   0.179E-03 0.561E-02 0.179E-02
   -.708E+02 -.494E+02 -.165E+02   0.715E+02 0.494E+02 0.158E+02   -.417E+00 -.458E+00 0.263E+01   0.293E-03 -.435E-02 0.967E-04
 -----------------------------------------------------------------------------------------------
   -.402E+00 0.184E+01 -.199E+01   -.142E-13 -.213E-13 0.284E-13   0.387E+00 -.183E+01 0.198E+01   0.135E-01 -.577E-03 0.820E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17435      2.32001      1.05972         1.448073      0.942893     -0.714246
      5.02260      4.93909      1.96151         0.509032      0.957146     -2.264377
      5.43158      1.88296      1.73853        -1.547562     -1.224581     -1.697999
      1.80386      4.29891      5.33996        -1.347806     -0.333236      0.209613
      3.36551      6.25873      0.02234         1.820478     -0.902286      1.270715
      3.68347      3.09598      3.70897        -1.713129     -0.417764     -0.910831
      5.36538      1.45118      5.24950         0.461687     -0.328325     -0.650605
      2.01452      1.17842      4.81669        -0.688005      0.880914     -0.640938
      0.51571      6.27308      0.20300        -0.563728      0.681976     -0.413124
      4.28610      5.66717      4.19380        -0.572755     -0.911917      0.051799
      1.97120      4.79849      2.17267         0.034111     -0.519872      0.200753
      6.37817      3.39004      3.47131         1.163338      1.086471      1.888122
      0.20974      0.25501      3.03689         2.229924     -0.527310      0.087630
      3.42752      3.00599      0.17668        -0.817548      0.241518      1.872625
      3.08602      0.82711      2.33399        -0.693870      0.841317     -0.240171
      5.57388      4.05393      6.08440         0.276110     -0.462570      1.947001
 -----------------------------------------------------------------------------------
    total drift:                               -0.001650      0.004374     -0.004032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.82891835 eV

  energy  without entropy=     -175.83402397  energy(sigma->0) =     -175.83062022
 
 d Force = 0.1492325E-01[ 0.305E-02, 0.268E-01]  d Energy = 0.1499338E-01-0.701E-04
 d Force =-0.1618828E+01[-0.175E+01,-0.149E+01]  d Ewald  =-0.1618713E+01-0.115E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9962

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.828918  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.890007 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=-1.009
     LOOP+:  cpu time    3.52: real time    3.54


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.35: 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  :  1600
 total energy-change (2. order) :-0.8580316E-02  (-0.7954405E-04)
 number of electron     112.0000048 magnetization 
 augmentation part       25.2158913 magnetization 

 Broyden mixing:
  rms(total) = 0.36728E-02    rms(broyden)= 0.36694E-02
  rms(prec ) = 0.43568E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6505.22555332
  -Hartree energ DENC   =      -976.78721170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.06402685
  PAW double counting   =     15343.97744405   -14491.57645940
  entropy T*S    EENTRO =         0.00505310
  eigenvalues    EBANDS =      -255.49787896
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.83750262 eV

  energy without entropy =     -175.84255572  energy(sigma->0) =     -175.83918699


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




----------------------------------------- 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    0.39: 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) :-0.3233324E-03  (-0.3681939E-03)
 number of electron     112.0000048 magnetization 
 augmentation part       25.2153362 magnetization 

 Broyden mixing:
  rms(total) = 0.27674E-02    rms(broyden)= 0.27651E-02
  rms(prec ) = 0.40734E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9258
  0.9258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6505.22555332
  -Hartree energ DENC   =      -976.80305699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.06352903
  PAW double counting   =     15344.35982877   -14491.95944113
  entropy T*S    EENTRO =         0.00505299
  eigenvalues    EBANDS =      -255.48225770
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.83782595 eV

  energy without entropy =     -175.84287894  energy(sigma->0) =     -175.83951028


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




----------------------------------------- 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    0.33: 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    0.65

 eigenvalue-minimisations  :   813
 total energy-change (2. order) : 0.7254441E-05  (-0.7640104E-05)
 number of electron     112.0000048 magnetization 
 augmentation part       25.2153362 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6505.22555332
  -Hartree energ DENC   =      -976.79007491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.06402496
  PAW double counting   =     15344.51611600   -14492.11650127
  entropy T*S    EENTRO =         0.00505316
  eigenvalues    EBANDS =      -255.49396385
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.83781870 eV

  energy without entropy =     -175.84287186  energy(sigma->0) =     -175.83950308


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




 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 -36.6365       2 -36.5931       3 -36.5327       4 -36.5269       5 -33.6369
       6 -34.0945       7 -33.9258       8 -33.6400       9 -34.9732      10 -34.1379
      11 -35.1044      12 -34.5656      13 -38.8274      14 -38.9905      15 -38.4767
      16 -38.3925
 
 
 
 E-fermi :   6.5977     XC(G=0): -12.6511     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7116      2.00000
      2     -24.6658      2.00000
      3     -24.5782      2.00000
      4     -24.4844      2.00000
      5     -24.3746      2.00000
      6     -24.2743      2.00000
      7     -24.1523      2.00000
      8     -24.1350      2.00000
      9     -23.9675      2.00000
     10     -23.9163      2.00000
     11     -23.8934      2.00000
     12     -23.3913      2.00000
     13      -1.3601      2.00000
     14       1.2818      2.00000
     15       1.3704      2.00000
     16       1.4799      2.00000
     17       1.6959      2.00000
     18       1.7659      2.00000
     19       1.9375      2.00000
     20       2.0634      2.00000
     21       2.2327      2.00000
     22       2.2385      2.00000
     23       2.3024      2.00000
     24       2.6314      2.00000
     25       2.6802      2.00000
     26       2.8511      2.00000
     27       2.9533      2.00000
     28       3.1177      2.00000
     29       3.2282      2.00000
     30       3.2917      2.00000
     31       3.4882      2.00000
     32       3.5281      2.00000
     33       3.7319      2.00000
     34       3.8091      2.00000
     35       3.8572      2.00000
     36       3.9544      2.00000
     37       4.0734      2.00000
     38       4.0958      2.00000
     39       4.2403      2.00000
     40       4.3568      2.00000
     41       4.4308      2.00000
     42       4.5785      2.00000
     43       4.6526      2.00000
     44       4.8084      2.00000
     45       4.9093      2.00000
     46       4.9799      2.00000
     47       5.0380      2.00000
     48       5.3028      2.00000
     49       5.4503      2.00000
     50       5.5865      2.00000
     51       5.7262      2.00000
     52       5.7773      2.00000
     53       5.8303      2.00000
     54       5.9929      2.00000
     55       6.3116      2.00003
     56       6.5251      2.00012
     57       6.8602     -0.00014
     58       6.9412     -0.00000
     59       7.0885     -0.00000
     60       7.1827     -0.00000
     61       7.3638     -0.00000
     62       7.4870     -0.00000
     63       7.5231     -0.00000
     64       7.7765     -0.00000
     65       7.8473     -0.00000
     66       8.0056     -0.00000
     67       8.0519     -0.00000
     68       8.1308     -0.00000
     69       8.3156     -0.00000
     70       8.3586     -0.00000
     71       8.5283     -0.00000
     72       8.6510     -0.00000
     73       8.7738     -0.00000
     74       8.9598      0.00000
     75       9.0607      0.00000
     76       9.1748      0.00000
     77       9.3848      0.00000
     78       9.4198      0.00000
     79       9.5240      0.00000
     80       9.6079      0.00000
     81       9.8523      0.00000
     82       9.8962      0.00000
     83       9.9938      0.00000
     84      10.0426      0.00000
     85      10.2216      0.00000
     86      10.2819      0.00000
     87      10.4394      0.00000
     88      10.4624      0.00000
     89      10.6446      0.00000
     90      10.7242      0.00000
     91      10.8735      0.00000
     92      10.9091      0.00000
     93      10.9694      0.00000
     94      11.0806      0.00000
     95      11.2462      0.00000
     96      11.4377      0.00000
     97      11.6537      0.00000
     98      11.6675      0.00000
     99      11.7844      0.00000
    100      12.0755      0.00000
    101      12.1217      0.00000
    102      12.3522      0.00000
    103      12.6614      0.00000
    104      13.1274      0.00000
    105      13.8604      0.00000
    106      14.5105      0.00000
    107      14.8204      0.00000
    108      15.8098      0.00000
    109      16.1764      0.00000
    110      16.5163      0.00000
    111      16.7584      0.00000
    112      16.8087      0.00000
    113      17.0193      0.00000
    114      17.4588      0.00000
    115      17.5519      0.00000
    116      17.8574      0.00000
    117      18.0155      0.00000
    118      18.6753      0.00000
    119      19.0512      0.00000
    120      19.1237      0.00000
    121      19.3835      0.00000
    122      19.4920      0.00000
    123      19.8771      0.00000
    124      19.9097      0.00000
    125      20.0377      0.00000
    126      20.0770      0.00000
    127      20.4214      0.00000
    128      20.5061      0.00000
    129      20.7359      0.00000
    130      20.8732      0.00000
    131      20.9040      0.00000
    132      21.2138      0.00000
    133      21.4090      0.00000
    134      21.6004      0.00000
    135      21.7192      0.00000
    136      21.9165      0.00000
    137      22.1276      0.00000
    138      22.2382      0.00000
    139      22.5099      0.00000
    140      22.5790      0.00000
    141      22.7164      0.00000
    142      23.1282      0.00000
    143      23.2401      0.00000
    144      23.4659      0.00000
    145      23.4682      0.00000
    146      23.6270      0.00000
    147      23.7740      0.00000
    148      24.0716      0.00000
    149      24.1147      0.00000
    150      24.2119      0.00000
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    443      63.0973      0.00000
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    482      69.1290      0.00000
    483      69.2880      0.00000
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    486      69.7588      0.00000
    487      70.0184      0.00000
    488      70.5150      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
 -7.265   0.026   0.020  -0.027  -0.006  -7.490   0.025   0.020
  0.026  -7.226  -0.005  -0.021   0.017   0.025  -7.451  -0.005
  0.020  -0.005  -7.252   0.003   0.015   0.020  -0.005  -7.477
 -0.027  -0.021   0.003  -7.265   0.019  -0.027  -0.021   0.003
 -0.006   0.017   0.015   0.019  -7.271  -0.005   0.017   0.015
 -7.490   0.025   0.020  -0.027  -0.005  -7.704   0.025   0.020
  0.025  -7.451  -0.005  -0.021   0.017   0.025  -7.666  -0.005
  0.020  -0.005  -7.477   0.003   0.015   0.020  -0.005  -7.691
 -0.027  -0.021   0.003  -7.490   0.019  -0.027  -0.021   0.003
 -0.005   0.017   0.015   0.019  -7.496  -0.005   0.017   0.015
  0.016   0.014  -0.011  -0.019   0.013   0.016   0.014  -0.011
  0.032   0.029  -0.023  -0.039   0.026   0.033   0.028  -0.023
 -0.017   0.009   0.007  -0.002   0.010  -0.017   0.009   0.007
 -0.002  -0.009   0.011  -0.017   0.004  -0.002  -0.009   0.011
 -0.011  -0.002   0.016   0.017  -0.028  -0.011  -0.002   0.016
 -0.022   0.012   0.009  -0.003   0.013  -0.022   0.012   0.009
 -0.003  -0.012   0.016  -0.022   0.005  -0.003  -0.012   0.016
 -0.014  -0.003   0.021   0.022  -0.036  -0.015  -0.003   0.021
 total augmentation occupancy for first ion, spin component:           1
  2.371  -0.456  -0.236   0.122  -0.265  -3.410   0.587   0.279  -0.159   0.312  -0.215  -0.009   0.013   0.012   0.004   0.004
 -0.456   1.550  -0.047   0.233   0.149   0.571  -2.466   0.072  -0.312  -0.140   0.145  -0.010  -0.039   0.025   0.027   0.002
 -0.236  -0.047   1.632  -0.384  -0.082   0.290   0.067  -2.369   0.496   0.217   0.138   0.003  -0.059  -0.048   0.037   0.004
  0.122   0.233  -0.384   2.015   0.033  -0.155  -0.324   0.483  -3.098   0.031   0.237   0.011   0.009   0.046   0.050   0.001
 -0.265   0.149  -0.082   0.033   1.867   0.317  -0.150   0.215   0.036  -2.937   0.012  -0.023  -0.088   0.001  -0.051   0.007
 -3.410   0.571   0.290  -0.155   0.317   5.327  -0.574  -0.363   0.008  -0.382   0.243   0.031   0.001  -0.034  -0.033  -0.009
  0.587  -2.466   0.067  -0.324  -0.150  -0.574   4.401  -0.038   0.343   0.099  -0.118   0.031   0.062  -0.022  -0.041  -0.003
  0.279   0.072  -2.369   0.483   0.215  -0.363  -0.038   3.949  -0.632  -0.397  -0.207  -0.012   0.024   0.009  -0.053   0.001
 -0.159  -0.312   0.496  -3.098   0.036   0.008   0.343  -0.632   5.080  -0.172  -0.235  -0.035  -0.038  -0.056  -0.027   0.002
  0.312  -0.140   0.217   0.031  -2.937  -0.382   0.099  -0.397  -0.172   4.943   0.078   0.041   0.077  -0.032   0.063  -0.004
 -0.215   0.145   0.138   0.237   0.012   0.243  -0.118  -0.207  -0.235   0.078   1.980  -0.078  -0.027   0.016   0.006   0.001
 -0.009  -0.010   0.003   0.011  -0.023   0.031   0.031  -0.012  -0.035   0.041  -0.078   0.006   0.004   0.000  -0.002  -0.000
  0.013  -0.039  -0.059   0.009  -0.088   0.001   0.062   0.024  -0.038   0.077  -0.027   0.004   0.305  -0.002  -0.008  -0.034
  0.012   0.025  -0.048   0.046   0.001  -0.034  -0.022   0.009  -0.056  -0.032   0.016   0.000  -0.002   0.249  -0.016   0.001
  0.004   0.027   0.037   0.050  -0.051  -0.033  -0.041  -0.053  -0.027   0.063   0.006  -0.002  -0.008  -0.016   0.318   0.002
  0.004   0.002   0.004   0.001   0.007  -0.009  -0.003   0.001   0.002  -0.004   0.001  -0.000  -0.034   0.001   0.002   0.004
 -0.000  -0.001   0.004   0.001  -0.003   0.002  -0.002   0.003  -0.004   0.008   0.001  -0.000   0.001  -0.029   0.001  -0.000
  0.003  -0.002  -0.010  -0.013   0.019  -0.005   0.003   0.017   0.018  -0.030  -0.006  -0.000   0.002   0.001  -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
 -----------------------------------------------------------------------------------------------
   0.120E+02 -.455E+02 -.377E+02   -.105E+02 0.463E+02 0.369E+02   -.161E+00 0.307E-01 0.235E+00   0.516E-02 0.170E-02 -.225E-02
   -.464E+02 -.339E+01 0.381E+01   0.461E+02 0.392E+01 -.556E+01   0.919E+00 0.355E+00 -.488E+00   -.120E-02 0.139E-02 -.205E-02
   -.207E+02 -.239E+01 0.282E+01   0.181E+02 0.243E+01 -.488E+01   0.105E+01 -.127E+01 0.236E+00   -.377E-02 -.195E-02 0.549E-03
   0.837E+02 -.219E+02 0.175E+02   -.846E+02 0.216E+02 -.177E+02   -.392E+00 0.102E+00 0.246E+00   -.217E-03 0.550E-02 -.142E-02
   -.124E+02 0.112E+03 -.113E+03   0.140E+02 -.114E+03 0.115E+03   0.232E+00 0.676E+00 -.427E+00   -.134E-01 -.137E-01 -.468E-02
   0.379E+02 -.106E+03 0.108E+03   -.387E+02 0.106E+03 -.109E+03   -.902E+00 -.423E+00 -.401E+00   -.162E-01 0.723E-02 0.662E-02
   -.119E+03 0.252E+02 -.863E+01   0.119E+03 -.239E+02 0.884E+01   -.207E+00 -.144E+01 -.806E+00   -.157E-02 -.515E-02 -.386E-03
   0.138E+03 0.347E+01 0.708E+02   -.140E+03 -.241E+01 -.722E+02   0.486E+00 -.122E+00 0.416E+00   0.772E-03 -.640E-02 -.282E-02
   0.216E+02 0.540E+02 -.394E+02   -.210E+02 -.534E+02 0.401E+02   -.116E+01 0.179E+00 -.111E+01   0.553E-02 -.817E-02 -.346E-02
   -.295E+02 0.276E+02 0.446E+02   0.294E+02 -.273E+02 -.448E+02   -.435E+00 -.139E+01 0.238E+00   -.528E-02 -.198E-02 0.385E-02
   0.469E+02 0.110E+02 -.716E+01   -.459E+02 -.106E+02 0.746E+01   -.108E+01 -.908E+00 -.139E+00   0.253E-03 0.331E-02 0.808E-03
   -.671E+02 -.520E+02 0.186E+02   0.668E+02 0.524E+02 -.174E+02   0.134E+01 0.716E+00 0.757E+00   0.617E-02 0.506E-02 0.594E-02
   -.169E+02 0.652E+02 0.262E+02   0.185E+02 -.656E+02 -.268E+02   0.595E+00 -.369E-01 0.774E+00   0.649E-02 -.554E-02 0.246E-02
   0.163E+02 -.443E+02 -.780E+02   -.171E+02 0.437E+02 0.786E+02   0.142E+00 0.709E+00 0.136E+01   -.482E-02 0.674E-02 -.490E-02
   0.244E+02 0.255E+02 0.438E+01   -.255E+02 -.260E+02 -.309E+01   0.414E+00 0.146E+01 -.142E+01   -.281E-02 -.464E-02 0.125E-02
   -.699E+02 -.470E+02 -.154E+02   0.706E+02 0.469E+02 0.147E+02   -.534E+00 -.490E+00 0.255E+01   0.445E-02 0.679E-02 -.474E-02
 -----------------------------------------------------------------------------------------------
   -.286E+00 0.186E+01 -.201E+01   -.568E-13 -.711E-13 0.533E-13   0.308E+00 -.184E+01 0.202E+01   -.204E-01 -.981E-02 -.523E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.17893      2.32565      1.05117         1.361278      0.773443     -0.555982
      5.01558      4.94858      1.96136         0.673442      0.887974     -2.236062
      5.43143      1.88417      1.74331        -1.523365     -1.229956     -1.822938
      1.80319      4.28855      5.34923        -1.344513     -0.190255      0.008546
      3.36716      6.26440      0.01978         1.828052     -0.987395      1.435701
      3.67592      3.10110      3.70343        -1.644796     -0.517339     -0.868831
      5.35885      1.44384      5.24439         0.600384     -0.107261     -0.591319
      2.01930      1.17781      4.82597        -0.834688      0.928349     -0.953449
      0.51699      6.26810      0.19906        -0.597849      0.763763     -0.342261
      4.28076      5.66838      4.19700        -0.539307     -1.039114      0.010504
      1.97401      4.79751      2.17030        -0.017235     -0.486109      0.153526
      6.38240      3.38749      3.47110         1.023298      1.164310      1.946618
      0.20697      0.25387      3.03911         2.253027     -0.492397      0.096008
      3.42944      3.01126      0.17154        -0.662181      0.154049      2.003313
      3.08337      0.82018      2.33197        -0.720737      0.964985     -0.122750
      5.57997      4.05938      6.09179         0.146858     -0.583310      1.838684
 -----------------------------------------------------------------------------------
    total drift:                                0.001667      0.003738     -0.000692


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.83781870 eV

  energy  without entropy=     -175.84287186  energy(sigma->0) =     -175.83950308
 
 d Force = 0.8826431E-02[-0.284E-02, 0.205E-01]  d Energy = 0.8900351E-02-0.739E-04
 d Force =-0.1507248E+01[-0.164E+01,-0.138E+01]  d Ewald  =-0.1507171E+01-0.773E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9977

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.837819  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.898907 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    3.50: real time    3.51


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.37: real time    1.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.41

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3226271E-02  (-0.1170103E-03)
 number of electron     112.0000060 magnetization 
 augmentation part       25.2159452 magnetization 

 Broyden mixing:
  rms(total) = 0.23931E-02    rms(broyden)= 0.23872E-02
  rms(prec ) = 0.31181E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6503.85933371
  -Hartree energ DENC   =      -978.11592399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05564009
  PAW double counting   =     15354.00984244   -14501.60910803
  entropy T*S    EENTRO =         0.00503303
  eigenvalues    EBANDS =      -255.54705234
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.84105222 eV

  energy without entropy =     -175.84608525  energy(sigma->0) =     -175.84272990


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




----------------------------------------- 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    0.39: 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) :-0.4703306E-03  (-0.5163750E-03)
 number of electron     112.0000060 magnetization 
 augmentation part       25.2157956 magnetization 

 Broyden mixing:
  rms(total) = 0.22025E-02    rms(broyden)= 0.21996E-02
  rms(prec ) = 0.37133E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5768
  0.5768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6503.85933371
  -Hartree energ DENC   =      -978.09624751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05634452
  PAW double counting   =     15353.23293091   -14500.83253093
  entropy T*S    EENTRO =         0.00503251
  eigenvalues    EBANDS =      -255.56615977
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.84152255 eV

  energy without entropy =     -175.84655506  energy(sigma->0) =     -175.84320006


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




----------------------------------------- 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    0.35: 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  :   852
 total energy-change (2. order) : 0.1069906E-04  (-0.1011530E-04)
 number of electron     112.0000060 magnetization 
 augmentation part       25.2157956 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6503.85933371
  -Hartree energ DENC   =      -978.10813101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05582045
  PAW double counting   =     15353.14595854   -14500.74517769
  entropy T*S    EENTRO =         0.00503266
  eigenvalues    EBANDS =      -255.55517066
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.84151185 eV

  energy without entropy =     -175.84654452  energy(sigma->0) =     -175.84318941


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




 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 -36.6352       2 -36.5936       3 -36.5327       4 -36.5278       5 -33.6216
       6 -34.0979       7 -33.9349       8 -33.6416       9 -34.9661      10 -34.1324
      11 -35.0968      12 -34.5851      13 -38.8375      14 -38.9862      15 -38.4743
      16 -38.3914
 
 
 
 E-fermi :   6.5972     XC(G=0): -12.6510     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7105      2.00000
      2     -24.6772      2.00000
      3     -24.5840      2.00000
      4     -24.4846      2.00000
      5     -24.3837      2.00000
      6     -24.2806      2.00000
      7     -24.1543      2.00000
      8     -24.1376      2.00000
      9     -23.9684      2.00000
     10     -23.9114      2.00000
     11     -23.8898      2.00000
     12     -23.3706      2.00000
     13      -1.3594      2.00000
     14       1.2798      2.00000
     15       1.3735      2.00000
     16       1.4898      2.00000
     17       1.6943      2.00000
     18       1.7696      2.00000
     19       1.9390      2.00000
     20       2.0646      2.00000
     21       2.2303      2.00000
     22       2.2444      2.00000
     23       2.3066      2.00000
     24       2.6318      2.00000
     25       2.6766      2.00000
     26       2.8466      2.00000
     27       2.9486      2.00000
     28       3.1053      2.00000
     29       3.2296      2.00000
     30       3.2834      2.00000
     31       3.4880      2.00000
     32       3.5331      2.00000
     33       3.7295      2.00000
     34       3.8136      2.00000
     35       3.8641      2.00000
     36       3.9550      2.00000
     37       4.0797      2.00000
     38       4.0959      2.00000
     39       4.2427      2.00000
     40       4.3544      2.00000
     41       4.4235      2.00000
     42       4.5679      2.00000
     43       4.6606      2.00000
     44       4.8110      2.00000
     45       4.9097      2.00000
     46       4.9700      2.00000
     47       5.0393      2.00000
     48       5.2941      2.00000
     49       5.4396      2.00000
     50       5.5913      2.00000
     51       5.7219      2.00000
     52       5.7866      2.00000
     53       5.8318      2.00000
     54       5.9879      2.00000
     55       6.3050      2.00002
     56       6.5246      2.00007
     57       6.8668     -0.00009
     58       6.9378     -0.00000
     59       7.1060     -0.00000
     60       7.1781     -0.00000
     61       7.3638     -0.00000
     62       7.4910     -0.00000
     63       7.5209     -0.00000
     64       7.7724     -0.00000
     65       7.8564     -0.00000
     66       8.0095     -0.00000
     67       8.0422     -0.00000
     68       8.1453     -0.00000
     69       8.3113     -0.00000
     70       8.3574     -0.00000
     71       8.5305     -0.00000
     72       8.6502     -0.00000
     73       8.7684     -0.00000
     74       8.9580      0.00000
     75       9.0656      0.00000
     76       9.1744      0.00000
     77       9.3840      0.00000
     78       9.4234      0.00000
     79       9.5213      0.00000
     80       9.6123      0.00000
     81       9.8561      0.00000
     82       9.9024      0.00000
     83       9.9928      0.00000
     84      10.0383      0.00000
     85      10.2302      0.00000
     86      10.2716      0.00000
     87      10.4367      0.00000
     88      10.4531      0.00000
     89      10.6545      0.00000
     90      10.7149      0.00000
     91      10.8679      0.00000
     92      10.8996      0.00000
     93      10.9752      0.00000
     94      11.0846      0.00000
     95      11.2449      0.00000
     96      11.4354      0.00000
     97      11.6495      0.00000
     98      11.6652      0.00000
     99      11.8003      0.00000
    100      12.0755      0.00000
    101      12.1268      0.00000
    102      12.3527      0.00000
    103      12.6551      0.00000
    104      13.1335      0.00000
    105      13.8579      0.00000
    106      14.4924      0.00000
    107      14.8239      0.00000
    108      15.8058      0.00000
    109      16.1733      0.00000
    110      16.5208      0.00000
    111      16.7611      0.00000
    112      16.8159      0.00000
    113      17.0200      0.00000
    114      17.4587      0.00000
    115      17.5584      0.00000
    116      17.8621      0.00000
    117      18.0259      0.00000
    118      18.6810      0.00000
    119      19.0586      0.00000
    120      19.1359      0.00000
    121      19.3930      0.00000
    122      19.4835      0.00000
    123      19.8759      0.00000
    124      19.9160      0.00000
    125      20.0433      0.00000
    126      20.0692      0.00000
    127      20.4207      0.00000
    128      20.4849      0.00000
    129      20.7414      0.00000
    130      20.8542      0.00000
    131      20.9107      0.00000
    132      21.1874      0.00000
    133      21.4038      0.00000
    134      21.5920      0.00000
    135      21.7206      0.00000
    136      21.9140      0.00000
    137      22.1353      0.00000
    138      22.2395      0.00000
    139      22.5011      0.00000
    140      22.5664      0.00000
    141      22.7198      0.00000
    142      23.1170      0.00000
    143      23.2317      0.00000
    144      23.4476      0.00000
    145      23.4774      0.00000
    146      23.6092      0.00000
    147      23.8014      0.00000
    148      24.0400      0.00000
    149      24.1031      0.00000
    150      24.2158      0.00000
    151      24.6172      0.00000
    152      24.7093      0.00000
    153      24.8414      0.00000
    154      25.1744      0.00000
    155      25.3525      0.00000
    156      25.4666      0.00000
    157      25.5701      0.00000
    158      25.7254      0.00000
    159      25.9946      0.00000
    160      26.2228      0.00000
    161      26.4491      0.00000
    162      26.7519      0.00000
    163      27.0259      0.00000
    164      27.0808      0.00000
    165      27.2766      0.00000
    166      27.4442      0.00000
    167      27.7360      0.00000
    168      27.9949      0.00000
    169      28.0932      0.00000
    170      28.2642      0.00000
    171      28.4854      0.00000
    172      28.5887      0.00000
    173      28.7047      0.00000
    174      28.8284      0.00000
    175      29.0521      0.00000
    176      29.1151      0.00000
    177      29.2657      0.00000
    178      29.7320      0.00000
    179      29.8687      0.00000
    180      30.0232      0.00000
    181      30.2487      0.00000
    182      30.4676      0.00000
    183      30.6402      0.00000
    184      30.8354      0.00000
    185      31.1489      0.00000
    186      31.3164      0.00000
    187      31.4709      0.00000
    188      31.5927      0.00000
    189      31.9369      0.00000
    190      32.1574      0.00000
    191      32.3953      0.00000
    192      32.6688      0.00000
    193      32.9114      0.00000
    194      33.0543      0.00000
    195      33.1677      0.00000
    196      33.3546      0.00000
    197      33.4523      0.00000
    198      33.6212      0.00000
    199      33.8046      0.00000
    200      33.8451      0.00000
    201      34.0022      0.00000
    202      34.0397      0.00000
    203      34.1443      0.00000
    204      34.1969      0.00000
    205      34.2796      0.00000
    206      34.3144      0.00000
    207      34.4737      0.00000
    208      34.4798      0.00000
    209      34.5331      0.00000
    210      34.7528      0.00000
    211      34.9303      0.00000
    212      35.0227      0.00000
    213      35.1445      0.00000
    214      35.4398      0.00000
    215      35.7894      0.00000
    216      35.8994      0.00000
    217      36.0820      0.00000
    218      36.1193      0.00000
    219      36.2965      0.00000
    220      36.3840      0.00000
    221      36.5713      0.00000
    222      36.5842      0.00000
    223      36.8442      0.00000
    224      37.0362      0.00000
    225      37.2216      0.00000
    226      37.4858      0.00000
    227      37.6087      0.00000
    228      37.6601      0.00000
    229      37.7837      0.00000
    230      38.0213      0.00000
    231      38.1756      0.00000
    232      38.3285      0.00000
    233      38.4901      0.00000
    234      38.5133      0.00000
    235      38.7127      0.00000
    236      38.8208      0.00000
    237      38.9083      0.00000
    238      39.0188      0.00000
    239      39.2218      0.00000
    240      39.3250      0.00000
    241      39.5529      0.00000
    242      39.5974      0.00000
    243      39.7065      0.00000
    244      39.7881      0.00000
    245      39.9304      0.00000
    246      40.1035      0.00000
    247      40.3018      0.00000
    248      40.4324      0.00000
    249      40.6565      0.00000
    250      40.7644      0.00000
    251      40.8417      0.00000
    252      41.1218      0.00000
    253      41.1690      0.00000
    254      41.2503      0.00000
    255      41.3086      0.00000
    256      41.3623      0.00000
    257      41.4772      0.00000
    258      41.5154      0.00000
    259      41.6011      0.00000
    260      41.6146      0.00000
    261      41.6566      0.00000
    262      41.6781      0.00000
    263      41.6943      0.00000
    264      41.7499      0.00000
    265      41.8012      0.00000
    266      41.8518      0.00000
    267      41.8840      0.00000
    268      41.8947      0.00000
    269      41.9427      0.00000
    270      41.9573      0.00000
    271      42.0081      0.00000
    272      42.0248      0.00000
    273      42.0562      0.00000
    274      42.0954      0.00000
    275      42.1184      0.00000
    276      42.1377      0.00000
    277      42.1783      0.00000
    278      42.2154      0.00000
    279      42.2305      0.00000
    280      42.2736      0.00000
    281      42.2980      0.00000
    282      42.3197      0.00000
    283      42.3740      0.00000
    284      42.3907      0.00000
    285      42.4381      0.00000
    286      42.5870      0.00000
    287      42.6233      0.00000
    288      42.6982      0.00000
    289      42.7413      0.00000
    290      42.7936      0.00000
    291      42.9078      0.00000
    292      42.9816      0.00000
    293      43.0686      0.00000
    294      43.2617      0.00000
    295      43.4970      0.00000
    296      43.6136      0.00000
    297      43.7724      0.00000
    298      43.7994      0.00000
    299      43.8644      0.00000
    300      44.1287      0.00000
    301      44.3912      0.00000
    302      44.5532      0.00000
    303      44.6668      0.00000
    304      44.8419      0.00000
    305      44.9594      0.00000
    306      45.1091      0.00000
    307      45.2975      0.00000
    308      45.4951      0.00000
    309      45.6514      0.00000
    310      45.7502      0.00000
    311      45.9874      0.00000
    312      46.0459      0.00000
    313      46.0938      0.00000
    314      46.2826      0.00000
    315      46.4220      0.00000
    316      46.6517      0.00000
    317      46.7136      0.00000
    318      46.7765      0.00000
    319      46.9104      0.00000
    320      47.0090      0.00000
    321      47.1135      0.00000
    322      47.2689      0.00000
    323      47.2892      0.00000
    324      47.4115      0.00000
    325      47.4260      0.00000
    326      47.5249      0.00000
    327      47.5421      0.00000
    328      47.6001      0.00000
    329      47.7019      0.00000
    330      47.7241      0.00000
    331      47.7913      0.00000
    332      47.8947      0.00000
    333      47.9341      0.00000
    334      48.0292      0.00000
    335      48.0625      0.00000
    336      48.2870      0.00000
    337      48.3360      0.00000
    338      48.4188      0.00000
    339      48.5563      0.00000
    340      48.8100      0.00000
    341      48.9503      0.00000
    342      49.2462      0.00000
    343      49.2664      0.00000
    344      49.3458      0.00000
    345      49.5164      0.00000
    346      49.6855      0.00000
    347      49.8976      0.00000
    348      50.0172      0.00000
    349      50.1714      0.00000
    350      50.3164      0.00000
    351      50.3966      0.00000
    352      50.6317      0.00000
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    354      50.9689      0.00000
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    367      53.0323      0.00000
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    373      53.7995      0.00000
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    388      55.7796      0.00000
    389      55.8505      0.00000
    390      55.9396      0.00000
    391      56.0501      0.00000
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    394      56.6240      0.00000
    395      56.7976      0.00000
    396      56.8457      0.00000
    397      56.9624      0.00000
    398      57.0487      0.00000
    399      57.2859      0.00000
    400      57.3599      0.00000
    401      57.4415      0.00000
    402      57.5575      0.00000
    403      57.7313      0.00000
    404      57.8258      0.00000
    405      58.0160      0.00000
    406      58.2359      0.00000
    407      58.4077      0.00000
    408      58.5675      0.00000
    409      58.6586      0.00000
    410      58.7789      0.00000
    411      58.9052      0.00000
    412      58.9288      0.00000
    413      59.0866      0.00000
    414      59.1397      0.00000
    415      59.2526      0.00000
    416      59.3062      0.00000
    417      59.4964      0.00000
    418      59.6041      0.00000
    419      59.7550      0.00000
    420      59.9012      0.00000
    421      60.1320      0.00000
    422      60.3877      0.00000
    423      60.4876      0.00000
    424      60.5460      0.00000
    425      60.7378      0.00000
    426      60.9411      0.00000
    427      61.0794      0.00000
    428      61.1342      0.00000
    429      61.2409      0.00000
    430      61.3876      0.00000
    431      61.5167      0.00000
    432      61.5939      0.00000
    433      61.6794      0.00000
    434      61.8379      0.00000
    435      61.8473      0.00000
    436      62.0594      0.00000
    437      62.1175      0.00000
    438      62.3707      0.00000
    439      62.5483      0.00000
    440      62.6554      0.00000
    441      62.7095      0.00000
    442      62.8735      0.00000
    443      63.0928      0.00000
    444      63.2635      0.00000
    445      63.3552      0.00000
    446      63.5123      0.00000
    447      63.5685      0.00000
    448      63.7094      0.00000
    449      63.7931      0.00000
    450      63.9101      0.00000
    451      63.9301      0.00000
    452      64.1152      0.00000
    453      64.2922      0.00000
    454      64.3547      0.00000
    455      64.5486      0.00000
    456      64.6345      0.00000
    457      64.7267      0.00000
    458      64.8526      0.00000
    459      64.9265      0.00000
    460      65.0506      0.00000
    461      65.2973      0.00000
    462      65.3501      0.00000
    463      65.4541      0.00000
    464      65.6354      0.00000
    465      65.8619      0.00000
    466      66.0157      0.00000
    467      66.1228      0.00000
    468      66.1801      0.00000
    469      66.3191      0.00000
    470      66.3706      0.00000
    471      66.6199      0.00000
    472      66.8238      0.00000
    473      66.9893      0.00000
    474      67.1692      0.00000
    475      67.3703      0.00000
    476      67.7213      0.00000
    477      67.8884      0.00000
    478      67.9965      0.00000
    479      68.3519      0.00000
    480      68.6646      0.00000
    481      68.8034      0.00000
    482      69.1343      0.00000
    483      69.2919      0.00000
    484      69.3874      0.00000
    485      69.4793      0.00000
    486      69.8348      0.00000
    487      70.0444      0.00000
    488      70.3000      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
 -7.265   0.026   0.021  -0.027  -0.005  -7.490   0.026   0.021
  0.026  -7.227  -0.005  -0.022   0.017   0.026  -7.452  -0.005
  0.021  -0.005  -7.251   0.003   0.015   0.021  -0.005  -7.476
 -0.027  -0.022   0.003  -7.265   0.020  -0.027  -0.022   0.003
 -0.005   0.017   0.015   0.020  -7.270  -0.005   0.017   0.015
 -7.490   0.026   0.021  -0.027  -0.005  -7.704   0.026   0.020
  0.026  -7.452  -0.005  -0.022   0.017   0.026  -7.667  -0.005
  0.021  -0.005  -7.476   0.003   0.015   0.020  -0.005  -7.691
 -0.027  -0.022   0.003  -7.489   0.019  -0.027  -0.021   0.003
 -0.005   0.017   0.015   0.019  -7.495  -0.005   0.017   0.014
  0.017   0.014  -0.011  -0.020   0.013   0.017   0.014  -0.011
  0.033   0.028  -0.022  -0.040   0.026   0.034   0.028  -0.023
 -0.014   0.007   0.006  -0.002   0.008  -0.014   0.007   0.006
 -0.002  -0.007   0.009  -0.014   0.004  -0.002  -0.008   0.010
 -0.009  -0.002   0.014   0.015  -0.024  -0.009  -0.002   0.014
 -0.018   0.010   0.007  -0.002   0.011  -0.018   0.010   0.008
 -0.002  -0.010   0.013  -0.018   0.005  -0.003  -0.010   0.014
 -0.012  -0.002   0.018   0.020  -0.031  -0.012  -0.003   0.018
 total augmentation occupancy for first ion, spin component:           1
  2.353  -0.454  -0.235   0.116  -0.261  -3.387   0.584   0.278  -0.150   0.306  -0.213  -0.010   0.006   0.013  -0.001   0.004
 -0.454   1.554  -0.049   0.229   0.147   0.569  -2.473   0.074  -0.308  -0.140   0.149  -0.011  -0.031   0.020   0.027   0.002
 -0.235  -0.049   1.634  -0.383  -0.076   0.290   0.068  -2.369   0.496   0.211   0.133   0.003  -0.057  -0.044   0.036   0.004
  0.116   0.229  -0.383   2.006   0.023  -0.145  -0.320   0.483  -3.087   0.044   0.244   0.011   0.010   0.037   0.051   0.001
 -0.261   0.147  -0.076   0.023   1.857   0.311  -0.149   0.208   0.050  -2.925   0.010  -0.023  -0.083   0.000  -0.049   0.007
 -3.387   0.569   0.290  -0.145   0.311   5.297  -0.570  -0.362  -0.005  -0.375   0.240   0.032   0.009  -0.033  -0.027  -0.008
  0.584  -2.473   0.068  -0.320  -0.149  -0.570   4.412  -0.040   0.337   0.100  -0.126   0.032   0.052  -0.013  -0.041  -0.003
  0.278   0.074  -2.369   0.483   0.208  -0.362  -0.040   3.951  -0.633  -0.391  -0.201  -0.012   0.022   0.004  -0.051   0.001
 -0.150  -0.308   0.496  -3.087   0.050  -0.005   0.337  -0.633   5.064  -0.188  -0.239  -0.035  -0.037  -0.046  -0.028   0.002
  0.306  -0.140   0.211   0.044  -2.925  -0.375   0.100  -0.391  -0.188   4.928   0.077   0.040   0.070  -0.029   0.062  -0.003
 -0.213   0.149   0.133   0.244   0.010   0.240  -0.126  -0.201  -0.239   0.077   1.980  -0.078  -0.021   0.012   0.007   0.001
 -0.010  -0.011   0.003   0.011  -0.023   0.032   0.032  -0.012  -0.035   0.040  -0.078   0.006   0.003   0.000  -0.002  -0.000
  0.006  -0.031  -0.057   0.010  -0.083   0.009   0.052   0.022  -0.037   0.070  -0.021   0.003   0.305  -0.002  -0.008  -0.034
  0.013   0.020  -0.044   0.037   0.000  -0.033  -0.013   0.004  -0.046  -0.029   0.012   0.000  -0.002   0.249  -0.017   0.001
 -0.001   0.027   0.036   0.051  -0.049  -0.027  -0.041  -0.051  -0.028   0.062   0.007  -0.002  -0.008  -0.017   0.319   0.002
  0.004   0.002   0.004   0.001   0.007  -0.008  -0.003   0.001   0.002  -0.003   0.001  -0.000  -0.034   0.001   0.002   0.004
 -0.000  -0.000   0.003   0.001  -0.002   0.002  -0.002   0.003  -0.003   0.007   0.001  -0.000   0.001  -0.029   0.001  -0.000
  0.003  -0.002  -0.009  -0.012   0.017  -0.005   0.003   0.015   0.017  -0.028  -0.005  -0.000   0.002   0.001  -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
 -----------------------------------------------------------------------------------------------
   0.143E+02 -.444E+02 -.395E+02   -.130E+02 0.451E+02 0.388E+02   -.810E-01 -.818E-01 0.330E+00   -.314E-03 -.299E-02 0.347E-02
   -.473E+02 -.194E+01 0.265E+01   0.471E+02 0.240E+01 -.429E+01   0.101E+01 0.353E+00 -.549E+00   0.261E-03 0.145E-03 0.184E-02
   -.216E+02 -.302E+01 0.335E+01   0.192E+02 0.303E+01 -.547E+01   0.973E+00 -.124E+01 0.187E+00   -.173E-02 -.121E-02 0.144E-02
   0.839E+02 -.234E+02 0.180E+02   -.850E+02 0.232E+02 -.183E+02   -.306E+00 0.162E+00 0.135E+00   0.108E-02 -.679E-03 -.163E-02
   -.124E+02 0.114E+03 -.114E+03   0.141E+02 -.115E+03 0.116E+03   0.197E+00 0.748E+00 -.512E+00   0.466E-02 0.963E-02 0.370E-02
   0.361E+02 -.105E+03 0.108E+03   -.368E+02 0.105E+03 -.109E+03   -.942E+00 -.397E+00 -.357E+00   0.653E-02 -.882E-02 -.638E-02
   -.121E+03 0.218E+02 -.783E+01   0.122E+03 -.202E+02 0.807E+01   -.189E+00 -.150E+01 -.774E+00   -.704E-03 0.166E-02 -.254E-02
   0.141E+03 0.301E+01 0.736E+02   -.143E+03 -.183E+01 -.753E+02   0.526E+00 -.217E+00 0.486E+00   -.368E-03 0.309E-02 -.383E-02
   0.219E+02 0.529E+02 -.398E+02   -.213E+02 -.523E+02 0.406E+02   -.116E+01 0.215E+00 -.107E+01   -.238E-02 0.370E-02 0.175E-02
   -.298E+02 0.292E+02 0.453E+02   0.297E+02 -.289E+02 -.455E+02   -.431E+00 -.146E+01 0.241E+00   0.195E-02 0.251E-02 -.323E-02
   0.481E+02 0.105E+02 -.762E+01   -.470E+02 -.101E+02 0.789E+01   -.113E+01 -.864E+00 -.168E+00   0.110E-02 0.519E-03 0.402E-03
   -.657E+02 -.519E+02 0.185E+02   0.653E+02 0.524E+02 -.173E+02   0.127E+01 0.759E+00 0.794E+00   -.324E-02 -.225E-02 -.243E-02
   -.182E+02 0.647E+02 0.264E+02   0.198E+02 -.651E+02 -.270E+02   0.618E+00 -.327E-01 0.786E+00   -.274E-02 0.251E-02 -.111E-02
   0.139E+02 -.441E+02 -.782E+02   -.145E+02 0.435E+02 0.789E+02   0.133E+00 0.693E+00 0.140E+01   0.316E-02 -.493E-02 0.392E-02
   0.252E+02 0.243E+02 0.302E+01   -.264E+02 -.247E+02 -.167E+01   0.378E+00 0.152E+01 -.136E+01   0.243E-02 0.245E-02 0.120E-02
   -.689E+02 -.444E+02 -.141E+02   0.696E+02 0.443E+02 0.134E+02   -.651E+00 -.519E+00 0.246E+01   -.318E-02 -.222E-02 0.213E-02
 -----------------------------------------------------------------------------------------------
   -.227E+00 0.186E+01 -.202E+01   -.284E-13 0.142E-13 0.711E-14   0.224E+00 -.186E+01 0.202E+01   0.651E-02 0.311E-02 -.129E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.18405      2.33159      1.04240         1.255295      0.598827     -0.386915
      5.00884      4.95840      1.96031         0.831567      0.814162     -2.187117
      5.43067      1.88488      1.74734        -1.482003     -1.228349     -1.924678
      1.80198      4.27814      5.35848        -1.331030     -0.038259     -0.194770
      3.36957      6.26965      0.01783         1.809422     -1.068417      1.584493
      3.66770      3.10599      3.69753        -1.575550     -0.606872     -0.823791
      5.35258      1.43646      5.23905         0.736773      0.113168     -0.538908
      2.02372      1.17758      4.83483        -0.965669      0.968341     -1.251039
      0.51815      6.26329      0.19506        -0.621244      0.833792     -0.270885
      4.27532      5.66937      4.20020        -0.504000     -1.166003     -0.036291
      1.97680      4.79644      2.16797        -0.067270     -0.450056      0.104509
      6.38684      3.38519      3.47129         0.884441      1.230979      1.990046
      0.20468      0.25263      3.04134         2.261442     -0.452002      0.095694
      3.43122      3.01654      0.16684        -0.502114      0.071626      2.124285
      3.08057      0.81347      2.32992        -0.743559      1.079069     -0.005752
      5.58609      4.06469      6.09954         0.017022     -0.696027      1.720433
 -----------------------------------------------------------------------------------
    total drift:                                0.003522      0.003981     -0.000686


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.84151185 eV

  energy  without entropy=     -175.84654452  energy(sigma->0) =     -175.84318941
 
 d Force = 0.3616429E-02[-0.779E-02, 0.150E-01]  d Energy = 0.3693157E-02-0.767E-04
 d Force =-0.1366255E+01[-0.150E+01,-0.124E+01]  d Ewald  =-0.1366220E+01-0.357E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    0.9991

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.841512  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.902600 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= 2.009 BETA=-1.014
     LOOP+:  cpu time    3.52: real time    3.54


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.40: real time    1.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.8384882E-03  (-0.7580357E-04)
 number of electron     112.0000060 magnetization 
 augmentation part       25.2158672 magnetization 

 Broyden mixing:
  rms(total) = 0.33905E-02    rms(broyden)= 0.33874E-02
  rms(prec ) = 0.36704E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6502.66461192
  -Hartree energ DENC   =      -979.23859524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04781136
  PAW double counting   =     15360.87620795   -14508.47595738
  entropy T*S    EENTRO =         0.00502679
  eigenvalues    EBANDS =      -255.62607338
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.84068407 eV

  energy without entropy =     -175.84571086  energy(sigma->0) =     -175.84235966


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




----------------------------------------- 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    0.39: 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) :-0.2860698E-03  (-0.3347132E-03)
 number of electron     112.0000060 magnetization 
 augmentation part       25.2159781 magnetization 

 Broyden mixing:
  rms(total) = 0.23402E-02    rms(broyden)= 0.23382E-02
  rms(prec ) = 0.27889E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3020
  1.3020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6502.66461192
  -Hartree energ DENC   =      -979.23015140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04793151
  PAW double counting   =     15360.16033748   -14507.75952446
  entropy T*S    EENTRO =         0.00502630
  eigenvalues    EBANDS =      -255.63524509
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.84097013 eV

  energy without entropy =     -175.84599643  energy(sigma->0) =     -175.84264557


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




----------------------------------------- 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    0.32: 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  :   803
 total energy-change (2. order) : 0.6878272E-06  (-0.8215955E-05)
 number of electron     112.0000060 magnetization 
 augmentation part       25.2159781 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6502.66461192
  -Hartree energ DENC   =      -979.23593859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04763450
  PAW double counting   =     15359.80619264   -14507.40471369
  entropy T*S    EENTRO =         0.00502659
  eigenvalues    EBANDS =      -255.63042043
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.84096945 eV

  energy without entropy =     -175.84599603  energy(sigma->0) =     -175.84264498


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




 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 -36.6347       2 -36.5950       3 -36.5347       4 -36.5254       5 -33.6078
       6 -34.1019       7 -33.9442       8 -33.6439       9 -34.9585      10 -34.1277
      11 -35.0878      12 -34.6061      13 -38.8473      14 -38.9822      15 -38.4718
      16 -38.3891
 
 
 
 E-fermi :   6.5966     XC(G=0): -12.6510     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7112      2.00000
      2     -24.6875      2.00000
      3     -24.5884      2.00000
      4     -24.4856      2.00000
      5     -24.3931      2.00000
      6     -24.2874      2.00000
      7     -24.1620      2.00000
      8     -24.1360      2.00000
      9     -23.9703      2.00000
     10     -23.9091      2.00000
     11     -23.8839      2.00000
     12     -23.3532      2.00000
     13      -1.3586      2.00000
     14       1.2775      2.00000
     15       1.3760      2.00000
     16       1.4992      2.00000
     17       1.6928      2.00000
     18       1.7732      2.00000
     19       1.9398      2.00000
     20       2.0664      2.00000
     21       2.2258      2.00000
     22       2.2520      2.00000
     23       2.3111      2.00000
     24       2.6317      2.00000
     25       2.6735      2.00000
     26       2.8420      2.00000
     27       2.9437      2.00000
     28       3.0925      2.00000
     29       3.2306      2.00000
     30       3.2752      2.00000
     31       3.4872      2.00000
     32       3.5384      2.00000
     33       3.7255      2.00000
     34       3.8176      2.00000
     35       3.8713      2.00000
     36       3.9529      2.00000
     37       4.0860      2.00000
     38       4.0984      2.00000
     39       4.2461      2.00000
     40       4.3522      2.00000
     41       4.4163      2.00000
     42       4.5574      2.00000
     43       4.6690      2.00000
     44       4.8140      2.00000
     45       4.9097      2.00000
     46       4.9605      2.00000
     47       5.0411      2.00000
     48       5.2861      2.00000
     49       5.4296      2.00000
     50       5.5964      2.00000
     51       5.7162      2.00000
     52       5.7976      2.00000
     53       5.8336      2.00000
     54       5.9837      2.00000
     55       6.2968      2.00001
     56       6.5241      2.00007
     57       6.8684     -0.00008
     58       6.9377     -0.00000
     59       7.1213     -0.00000
     60       7.1760     -0.00000
     61       7.3634     -0.00000
     62       7.4930     -0.00000
     63       7.5214     -0.00000
     64       7.7685     -0.00000
     65       7.8647     -0.00000
     66       8.0143     -0.00000
     67       8.0322     -0.00000
     68       8.1597     -0.00000
     69       8.3045     -0.00000
     70       8.3586     -0.00000
     71       8.5329     -0.00000
     72       8.6504     -0.00000
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     78       9.4279      0.00000
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     80       9.6197      0.00000
     81       9.8571      0.00000
     82       9.9085      0.00000
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     86      10.2609      0.00000
     87      10.4296      0.00000
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     89      10.6607      0.00000
     90      10.7078      0.00000
     91      10.8628      0.00000
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    175      29.0318      0.00000
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    177      29.2647      0.00000
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    180      30.0313      0.00000
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    209      34.5281      0.00000
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    211      34.9167      0.00000
    212      35.0407      0.00000
    213      35.1341      0.00000
    214      35.4458      0.00000
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    233      38.4740      0.00000
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    238      39.0197      0.00000
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    240      39.3453      0.00000
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    272      42.0340      0.00000
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    300      44.1166      0.00000
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    482      69.1649      0.00000
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    487      70.1790      0.00000
    488      70.2248      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
 -7.265   0.026   0.022  -0.027  -0.005  -7.490   0.026   0.021
  0.026  -7.227  -0.005  -0.022   0.017   0.026  -7.452  -0.005
  0.022  -0.005  -7.250   0.004   0.014   0.021  -0.005  -7.475
 -0.027  -0.022   0.004  -7.264   0.020  -0.027  -0.022   0.004
 -0.005   0.017   0.014   0.020  -7.270  -0.005   0.017   0.014
 -7.490   0.026   0.021  -0.027  -0.005  -7.704   0.026   0.021
  0.026  -7.452  -0.005  -0.022   0.017   0.026  -7.667  -0.005
  0.021  -0.005  -7.475   0.004   0.014   0.021  -0.005  -7.690
 -0.027  -0.022   0.004  -7.489   0.020  -0.027  -0.022   0.004
 -0.005   0.017   0.014   0.020  -7.495  -0.005   0.017   0.014
  0.017   0.014  -0.011  -0.020   0.013   0.017   0.014  -0.011
  0.034   0.028  -0.022  -0.041   0.025   0.035   0.028  -0.023
 -0.011   0.006   0.004  -0.002   0.007  -0.011   0.006   0.004
 -0.002  -0.006   0.007  -0.011   0.004  -0.002  -0.006   0.008
 -0.007  -0.002   0.012   0.013  -0.020  -0.007  -0.002   0.012
 -0.014   0.007   0.006  -0.002   0.009  -0.014   0.007   0.006
 -0.002  -0.008   0.011  -0.014   0.005  -0.003  -0.008   0.011
 -0.009  -0.002   0.015   0.016  -0.026  -0.009  -0.003   0.015
 total augmentation occupancy for first ion, spin component:           1
  2.336  -0.450  -0.232   0.110  -0.256  -3.367   0.580   0.277  -0.140   0.300  -0.211  -0.010  -0.001   0.014  -0.005   0.004
 -0.450   1.559  -0.050   0.225   0.144   0.565  -2.482   0.075  -0.304  -0.140   0.155  -0.011  -0.023   0.015   0.027   0.001
 -0.232  -0.050   1.638  -0.381  -0.070   0.290   0.069  -2.371   0.495   0.204   0.128   0.003  -0.054  -0.039   0.036   0.004
  0.110   0.225  -0.381   1.999   0.014  -0.135  -0.316   0.483  -3.078   0.057   0.249   0.011   0.010   0.028   0.052   0.000
 -0.256   0.144  -0.070   0.014   1.849   0.305  -0.147   0.200   0.063  -2.915   0.008  -0.022  -0.079  -0.001  -0.048   0.006
 -3.367   0.565   0.290  -0.135   0.305   5.271  -0.565  -0.361  -0.019  -0.367   0.237   0.032   0.017  -0.032  -0.021  -0.008
  0.580  -2.482   0.069  -0.316  -0.147  -0.565   4.424  -0.043   0.332   0.102  -0.134   0.032   0.041  -0.004  -0.041  -0.002
  0.277   0.075  -2.371   0.483   0.200  -0.361  -0.043   3.956  -0.633  -0.383  -0.194  -0.012   0.020  -0.002  -0.050   0.001
 -0.140  -0.304   0.495  -3.078   0.063  -0.019   0.332  -0.633   5.050  -0.204  -0.243  -0.035  -0.037  -0.036  -0.030   0.001
  0.300  -0.140   0.204   0.057  -2.915  -0.367   0.102  -0.383  -0.204   4.916   0.076   0.039   0.062  -0.027   0.061  -0.003
 -0.211   0.155   0.128   0.249   0.008   0.237  -0.134  -0.194  -0.243   0.076   1.980  -0.079  -0.016   0.008   0.007   0.001
 -0.010  -0.011   0.003   0.011  -0.022   0.032   0.032  -0.012  -0.035   0.039  -0.079   0.006   0.003   0.001  -0.002  -0.000
 -0.001  -0.023  -0.054   0.010  -0.079   0.017   0.041   0.020  -0.037   0.062  -0.016   0.003   0.305  -0.003  -0.008  -0.034
  0.014   0.015  -0.039   0.028  -0.001  -0.032  -0.004  -0.002  -0.036  -0.027   0.008   0.001  -0.003   0.248  -0.018   0.001
 -0.005   0.027   0.036   0.052  -0.048  -0.021  -0.041  -0.050  -0.030   0.061   0.007  -0.002  -0.008  -0.018   0.319   0.002
  0.004   0.001   0.004   0.000   0.006  -0.008  -0.002   0.001   0.001  -0.003   0.001  -0.000  -0.034   0.001   0.002   0.004
 -0.000  -0.000   0.003   0.001  -0.002   0.002  -0.002   0.003  -0.003   0.007   0.001  -0.000   0.001  -0.029   0.001  -0.000
  0.003  -0.002  -0.009  -0.012   0.015  -0.004   0.002   0.014   0.015  -0.025  -0.004  -0.000   0.002   0.001  -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
 -----------------------------------------------------------------------------------------------
   0.167E+02 -.432E+02 -.413E+02   -.156E+02 0.438E+02 0.407E+02   -.277E-02 -.195E+00 0.424E+00   -.795E-03 0.323E-02 -.102E-01
   -.483E+02 -.396E+00 0.124E+01   0.482E+02 0.785E+00 -.275E+01   0.110E+01 0.348E+00 -.606E+00   0.464E-02 0.453E-03 -.345E-02
   -.226E+02 -.371E+01 0.373E+01   0.203E+02 0.369E+01 -.587E+01   0.898E+00 -.120E+01 0.144E+00   0.674E-02 -.432E-03 -.450E-02
   0.841E+02 -.251E+02 0.185E+02   -.851E+02 0.250E+02 -.190E+02   -.213E+00 0.226E+00 0.243E-01   -.515E-02 0.380E-02 -.112E-02
   -.123E+02 0.115E+03 -.115E+03   0.139E+02 -.117E+03 0.117E+03   0.162E+00 0.822E+00 -.589E+00   -.132E-01 -.518E-02 -.292E-01
   0.342E+02 -.104E+03 0.108E+03   -.347E+02 0.104E+03 -.109E+03   -.983E+00 -.373E+00 -.313E+00   -.106E-01 0.632E-02 0.277E-01
   -.123E+03 0.184E+02 -.688E+01   0.124E+03 -.165E+02 0.713E+01   -.175E+00 -.155E+01 -.743E+00   0.106E-01 -.257E-02 0.177E-02
   0.144E+03 0.282E+01 0.759E+02   -.145E+03 -.151E+01 -.780E+02   0.567E+00 -.304E+00 0.540E+00   -.113E-01 -.406E-02 0.125E-01
   0.220E+02 0.518E+02 -.401E+02   -.215E+02 -.511E+02 0.409E+02   -.115E+01 0.244E+00 -.103E+01   0.379E-02 -.355E-02 -.111E-01
   -.301E+02 0.307E+02 0.460E+02   0.300E+02 -.305E+02 -.463E+02   -.425E+00 -.153E+01 0.246E+00   -.158E-02 0.138E-03 0.124E-01
   0.493E+02 0.999E+01 -.806E+01   -.482E+02 -.958E+01 0.832E+01   -.118E+01 -.818E+00 -.199E+00   -.442E-02 -.286E-03 0.311E-03
   -.642E+02 -.518E+02 0.185E+02   0.637E+02 0.523E+02 -.173E+02   0.120E+01 0.798E+00 0.827E+00   0.739E-02 0.135E-02 0.125E-01
   -.193E+02 0.643E+02 0.266E+02   0.209E+02 -.647E+02 -.273E+02   0.634E+00 -.260E-01 0.794E+00   0.532E-02 -.513E-03 0.108E-01
   0.115E+02 -.439E+02 -.782E+02   -.119E+02 0.432E+02 0.790E+02   0.120E+00 0.679E+00 0.143E+01   -.734E-02 0.403E-02 -.131E-01
   0.261E+02 0.232E+02 0.164E+01   -.272E+02 -.236E+02 -.238E+00   0.340E+00 0.157E+01 -.129E+01   -.644E-02 -.247E-02 0.216E-02
   -.679E+02 -.419E+02 -.128E+02   0.686E+02 0.416E+02 0.121E+02   -.765E+00 -.542E+00 0.236E+01   0.889E-02 0.153E-02 -.106E-01
 -----------------------------------------------------------------------------------------------
   -.123E+00 0.186E+01 -.201E+01   0.284E-13 -.711E-14 0.213E-13   0.138E+00 -.186E+01 0.201E+01   -.133E-01 0.178E-02 -.298E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.18967      2.33776      1.03349         1.131163      0.418117     -0.207739
      5.00245      4.96855      1.95838         0.978838      0.737893     -2.115639
      5.42931      1.88510      1.75060        -1.423026     -1.218029     -2.001891
      1.80024      4.26772      5.36764        -1.306853      0.119218     -0.400573
      3.37274      6.27443      0.01655         1.766165     -1.137590      1.715647
      3.65883      3.11063      3.69130        -1.498810     -0.692556     -0.774532
      5.34663      1.42914      5.23348         0.867537      0.333295     -0.495139
      2.02772      1.17777      4.84315        -1.077461      0.998205     -1.529959
      0.51917      6.25867      0.19100        -0.636784      0.898621     -0.197730
      4.26978      5.67011      4.20339        -0.463597     -1.289706     -0.090096
      1.97958      4.79527      2.16567        -0.116541     -0.414447      0.054289
      6.39146      3.38316      3.47191         0.742945      1.283251      2.014194
      0.20287      0.25130      3.04360         2.251809     -0.405245      0.085678
      3.43289      3.02183      0.16259        -0.335957     -0.009229      2.235845
      3.07762      0.80699      2.32788        -0.763071      1.183219      0.111405
      5.59220      4.06985      6.10765        -0.115047     -0.801535      1.595289
 -----------------------------------------------------------------------------------
    total drift:                                0.001310      0.003483     -0.000951


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.84096945 eV

  energy  without entropy=     -175.84599603  energy(sigma->0) =     -175.84264498
 
 d Force =-0.6139240E-03[-0.118E-01, 0.106E-01]  d Energy =-0.5424072E-03-0.715E-04
 d Force =-0.1194721E+01[-0.132E+01,-0.107E+01]  d Ewald  =-0.1194722E+01 0.694E-06


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.840969  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.902058 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= 2.009 BETA=-1.015
     LOOP+:  cpu time    3.53: real time    3.54


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: real time    1.30
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.34

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.4029139E-02  (-0.6354616E-04)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2157638 magnetization 

 Broyden mixing:
  rms(total) = 0.27502E-02    rms(broyden)= 0.27462E-02
  rms(prec ) = 0.31392E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6501.67067784
  -Hartree energ DENC   =      -980.14594487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03977244
  PAW double counting   =     15364.41508787   -14512.01355598
  entropy T*S    EENTRO =         0.00502843
  eigenvalues    EBANDS =      -255.71823663
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.83694100 eV

  energy without entropy =     -175.84196943  energy(sigma->0) =     -175.83861714


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




----------------------------------------- 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    0.39: 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) :-0.2374356E-03  (-0.2859335E-03)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2159553 magnetization 

 Broyden mixing:
  rms(total) = 0.19097E-02    rms(broyden)= 0.19071E-02
  rms(prec ) = 0.27390E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9543
  0.9543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6501.67067784
  -Hartree energ DENC   =      -980.13544790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04016879
  PAW double counting   =     15364.71141894   -14512.31022996
  entropy T*S    EENTRO =         0.00502787
  eigenvalues    EBANDS =      -255.72823121
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.83717843 eV

  energy without entropy =     -175.84220630  energy(sigma->0) =     -175.83885439


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




----------------------------------------- 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    0.33: 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  :   799
 total energy-change (2. order) : 0.1351420E-05  (-0.7000803E-05)
 number of electron     112.0000044 magnetization 
 augmentation part       25.2159553 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6501.67067784
  -Hartree energ DENC   =      -980.14057050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04006160
  PAW double counting   =     15364.76563026   -14512.36420124
  entropy T*S    EENTRO =         0.00502821
  eigenvalues    EBANDS =      -255.72345483
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.83717708 eV

  energy without entropy =     -175.84220529  energy(sigma->0) =     -175.83885315


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




 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 -36.6346       2 -36.5946       3 -36.5372       4 -36.5245       5 -33.5966
       6 -34.1051       7 -33.9538       8 -33.6479       9 -34.9505      10 -34.1241
      11 -35.0771      12 -34.6286      13 -38.8564      14 -38.9783      15 -38.4681
      16 -38.3868
 
 
 
 E-fermi :   6.5959     XC(G=0): -12.6510     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7153      2.00000
      2     -24.6941      2.00000
      3     -24.5915      2.00000
      4     -24.4862      2.00000
      5     -24.4028      2.00000
      6     -24.2947      2.00000
      7     -24.1711      2.00000
      8     -24.1349      2.00000
      9     -23.9736      2.00000
     10     -23.9095      2.00000
     11     -23.8778      2.00000
     12     -23.3407      2.00000
     13      -1.3578      2.00000
     14       1.2749      2.00000
     15       1.3778      2.00000
     16       1.5081      2.00000
     17       1.6916      2.00000
     18       1.7768      2.00000
     19       1.9401      2.00000
     20       2.0690      2.00000
     21       2.2206      2.00000
     22       2.2607      2.00000
     23       2.3160      2.00000
     24       2.6310      2.00000
     25       2.6708      2.00000
     26       2.8369      2.00000
     27       2.9389      2.00000
     28       3.0796      2.00000
     29       3.2314      2.00000
     30       3.2671      2.00000
     31       3.4861      2.00000
     32       3.5443      2.00000
     33       3.7201      2.00000
     34       3.8212      2.00000
     35       3.8786      2.00000
     36       3.9488      2.00000
     37       4.0918      2.00000
     38       4.1031      2.00000
     39       4.2508      2.00000
     40       4.3505      2.00000
     41       4.4098      2.00000
     42       4.5475      2.00000
     43       4.6776      2.00000
     44       4.8172      2.00000
     45       4.9092      2.00000
     46       4.9516      2.00000
     47       5.0436      2.00000
     48       5.2784      2.00000
     49       5.4200      2.00000
     50       5.6018      2.00000
     51       5.7104      2.00000
     52       5.8087      2.00000
     53       5.8357      2.00000
     54       5.9801      2.00000
     55       6.2867      2.00000
     56       6.5233      2.00008
     57       6.8662     -0.00009
     58       6.9395     -0.00000
     59       7.1311     -0.00000
     60       7.1797     -0.00000
     61       7.3626     -0.00000
     62       7.4930     -0.00000
     63       7.5252     -0.00000
     64       7.7651     -0.00000
     65       7.8719     -0.00000
     66       8.0149     -0.00000
     67       8.0275     -0.00000
     68       8.1730     -0.00000
     69       8.2962     -0.00000
     70       8.3608     -0.00000
     71       8.5349     -0.00000
     72       8.6524     -0.00000
     73       8.7600     -0.00000
     74       8.9403     -0.00000
     75       9.0788      0.00000
     76       9.1689      0.00000
     77       9.3704      0.00000
     78       9.4325      0.00000
     79       9.5166      0.00000
     80       9.6287      0.00000
     81       9.8561      0.00000
     82       9.9146      0.00000
     83       9.9947      0.00000
     84      10.0335      0.00000
     85      10.2461      0.00000
     86      10.2507      0.00000
     87      10.4183      0.00000
     88      10.4492      0.00000
     89      10.6593      0.00000
     90      10.7070      0.00000
     91      10.8573      0.00000
     92      10.8863      0.00000
     93      10.9864      0.00000
     94      11.0917      0.00000
     95      11.2439      0.00000
     96      11.4376      0.00000
     97      11.6234      0.00000
     98      11.6723      0.00000
     99      11.8314      0.00000
    100      12.0731      0.00000
    101      12.1348      0.00000
    102      12.3523      0.00000
    103      12.6429      0.00000
    104      13.1429      0.00000
    105      13.8497      0.00000
    106      14.4622      0.00000
    107      14.8378      0.00000
    108      15.8026      0.00000
    109      16.1682      0.00000
    110      16.5302      0.00000
    111      16.7585      0.00000
    112      16.8336      0.00000
    113      17.0235      0.00000
    114      17.4594      0.00000
    115      17.5736      0.00000
    116      17.8733      0.00000
    117      18.0442      0.00000
    118      18.6911      0.00000
    119      19.0582      0.00000
    120      19.1648      0.00000
    121      19.3995      0.00000
    122      19.4644      0.00000
    123      19.8695      0.00000
    124      19.9329      0.00000
    125      20.0393      0.00000
    126      20.0739      0.00000
    127      20.4183      0.00000
    128      20.4362      0.00000
    129      20.7521      0.00000
    130      20.8209      0.00000
    131      20.9208      0.00000
    132      21.1341      0.00000
    133      21.3924      0.00000
    134      21.5796      0.00000
    135      21.7231      0.00000
    136      21.9054      0.00000
    137      22.1512      0.00000
    138      22.2395      0.00000
    139      22.4803      0.00000
    140      22.5527      0.00000
    141      22.7348      0.00000
    142      23.1001      0.00000
    143      23.2065      0.00000
    144      23.4144      0.00000
    145      23.4958      0.00000
    146      23.5791      0.00000
    147      23.8570      0.00000
    148      23.9794      0.00000
    149      24.0777      0.00000
    150      24.2340      0.00000
    151      24.6067      0.00000
    152      24.7871      0.00000
    153      24.8531      0.00000
    154      25.1754      0.00000
    155      25.3572      0.00000
    156      25.4669      0.00000
    157      25.5471      0.00000
    158      25.7110      0.00000
    159      25.9974      0.00000
    160      26.2444      0.00000
    161      26.4605      0.00000
    162      26.7618      0.00000
    163      27.0451      0.00000
    164      27.0872      0.00000
    165      27.2626      0.00000
    166      27.4235      0.00000
    167      27.7857      0.00000
    168      27.9973      0.00000
    169      28.1055      0.00000
    170      28.2891      0.00000
    171      28.4500      0.00000
    172      28.5930      0.00000
    173      28.7228      0.00000
    174      28.8377      0.00000
    175      29.0170      0.00000
    176      29.1199      0.00000
    177      29.2669      0.00000
    178      29.7118      0.00000
    179      29.8774      0.00000
    180      30.0482      0.00000
    181      30.2760      0.00000
    182      30.4713      0.00000
    183      30.6354      0.00000
    184      30.8559      0.00000
    185      31.1508      0.00000
    186      31.3302      0.00000
    187      31.4410      0.00000
    188      31.5739      0.00000
    189      31.9357      0.00000
    190      32.1895      0.00000
    191      32.3930      0.00000
    192      32.6893      0.00000
    193      32.9133      0.00000
    194      33.0370      0.00000
    195      33.1822      0.00000
    196      33.3762      0.00000
    197      33.4242      0.00000
    198      33.6204      0.00000
    199      33.8158      0.00000
    200      33.8640      0.00000
    201      34.0341      0.00000
    202      34.0826      0.00000
    203      34.1474      0.00000
    204      34.1985      0.00000
    205      34.2747      0.00000
    206      34.3263      0.00000
    207      34.4556      0.00000
    208      34.4731      0.00000
    209      34.5311      0.00000
    210      34.7175      0.00000
    211      34.8972      0.00000
    212      35.0562      0.00000
    213      35.1316      0.00000
    214      35.4502      0.00000
    215      35.8025      0.00000
    216      35.9254      0.00000
    217      36.0607      0.00000
    218      36.1195      0.00000
    219      36.3023      0.00000
    220      36.3715      0.00000
    221      36.5481      0.00000
    222      36.6048      0.00000
    223      36.8150      0.00000
    224      36.9967      0.00000
    225      37.1620      0.00000
    226      37.4630      0.00000
    227      37.6239      0.00000
    228      37.7002      0.00000
    229      37.8089      0.00000
    230      38.0280      0.00000
    231      38.1720      0.00000
    232      38.3261      0.00000
    233      38.4598      0.00000
    234      38.5108      0.00000
    235      38.7070      0.00000
    236      38.7853      0.00000
    237      38.9026      0.00000
    238      39.0198      0.00000
    239      39.2048      0.00000
    240      39.3678      0.00000
    241      39.5211      0.00000
    242      39.5931      0.00000
    243      39.6904      0.00000
    244      39.7951      0.00000
    245      39.9638      0.00000
    246      40.1386      0.00000
    247      40.2884      0.00000
    248      40.4419      0.00000
    249      40.6859      0.00000
    250      40.7361      0.00000
    251      40.8462      0.00000
    252      41.0920      0.00000
    253      41.1492      0.00000
    254      41.2274      0.00000
    255      41.2906      0.00000
    256      41.3649      0.00000
    257      41.4631      0.00000
    258      41.5245      0.00000
    259      41.5951      0.00000
    260      41.6147      0.00000
    261      41.6432      0.00000
    262      41.6608      0.00000
    263      41.7009      0.00000
    264      41.7576      0.00000
    265      41.8108      0.00000
    266      41.8576      0.00000
    267      41.8845      0.00000
    268      41.9042      0.00000
    269      41.9497      0.00000
    270      41.9592      0.00000
    271      42.0212      0.00000
    272      42.0444      0.00000
    273      42.0623      0.00000
    274      42.0934      0.00000
    275      42.1296      0.00000
    276      42.1420      0.00000
    277      42.1880      0.00000
    278      42.2214      0.00000
    279      42.2349      0.00000
    280      42.2562      0.00000
    281      42.2971      0.00000
    282      42.3194      0.00000
    283      42.3736      0.00000
    284      42.4116      0.00000
    285      42.4352      0.00000
    286      42.5721      0.00000
    287      42.6291      0.00000
    288      42.6949      0.00000
    289      42.7418      0.00000
    290      42.8119      0.00000
    291      42.9150      0.00000
    292      42.9579      0.00000
    293      43.0855      0.00000
    294      43.2560      0.00000
    295      43.5125      0.00000
    296      43.6312      0.00000
    297      43.7587      0.00000
    298      43.8101      0.00000
    299      43.8340      0.00000
    300      44.1126      0.00000
    301      44.3883      0.00000
    302      44.5084      0.00000
    303      44.6929      0.00000
    304      44.8532      0.00000
    305      45.0058      0.00000
    306      45.1529      0.00000
    307      45.2767      0.00000
    308      45.5547      0.00000
    309      45.6075      0.00000
    310      45.7915      0.00000
    311      45.9640      0.00000
    312      46.0244      0.00000
    313      46.0646      0.00000
    314      46.3119      0.00000
    315      46.4094      0.00000
    316      46.6441      0.00000
    317      46.7454      0.00000
    318      46.8080      0.00000
    319      46.9152      0.00000
    320      46.9935      0.00000
    321      47.1412      0.00000
    322      47.2496      0.00000
    323      47.3168      0.00000
    324      47.4087      0.00000
    325      47.4282      0.00000
    326      47.5153      0.00000
    327      47.5477      0.00000
    328      47.5986      0.00000
    329      47.6927      0.00000
    330      47.7037      0.00000
    331      47.7752      0.00000
    332      47.9144      0.00000
    333      47.9187      0.00000
    334      48.0212      0.00000
    335      48.0525      0.00000
    336      48.2595      0.00000
    337      48.3622      0.00000
    338      48.3998      0.00000
    339      48.5470      0.00000
    340      48.8028      0.00000
    341      48.9934      0.00000
    342      49.1992      0.00000
    343      49.2203      0.00000
    344      49.3800      0.00000
    345      49.4918      0.00000
    346      49.7026      0.00000
    347      49.8547      0.00000
    348      50.0544      0.00000
    349      50.1624      0.00000
    350      50.2610      0.00000
    351      50.4044      0.00000
    352      50.6473      0.00000
    353      50.9171      0.00000
    354      50.9806      0.00000
    355      51.2924      0.00000
    356      51.3609      0.00000
    357      51.5090      0.00000
    358      51.5224      0.00000
    359      51.9221      0.00000
    360      51.9894      0.00000
    361      52.0656      0.00000
    362      52.2279      0.00000
    363      52.3346      0.00000
    364      52.5206      0.00000
    365      52.6190      0.00000
    366      52.7709      0.00000
    367      53.0480      0.00000
    368      53.0852      0.00000
    369      53.1417      0.00000
    370      53.3304      0.00000
    371      53.4975      0.00000
    372      53.6499      0.00000
    373      53.7726      0.00000
    374      53.8620      0.00000
    375      53.8796      0.00000
    376      54.0857      0.00000
    377      54.2153      0.00000
    378      54.3432      0.00000
    379      54.4662      0.00000
    380      54.6939      0.00000
    381      54.7169      0.00000
    382      54.8794      0.00000
    383      54.9924      0.00000
    384      55.1638      0.00000
    385      55.3012      0.00000
    386      55.4892      0.00000
    387      55.5310      0.00000
    388      55.8025      0.00000
    389      55.8793      0.00000
    390      55.9411      0.00000
    391      56.0807      0.00000
    392      56.1404      0.00000
    393      56.3498      0.00000
    394      56.5992      0.00000
    395      56.7608      0.00000
    396      56.8316      0.00000
    397      56.9773      0.00000
    398      57.0289      0.00000
    399      57.2552      0.00000
    400      57.3832      0.00000
    401      57.4619      0.00000
    402      57.5783      0.00000
    403      57.7349      0.00000
    404      57.7910      0.00000
    405      58.0087      0.00000
    406      58.2091      0.00000
    407      58.3933      0.00000
    408      58.5581      0.00000
    409      58.6692      0.00000
    410      58.7386      0.00000
    411      58.8905      0.00000
    412      58.9416      0.00000
    413      59.1012      0.00000
    414      59.1376      0.00000
    415      59.2463      0.00000
    416      59.3338      0.00000
    417      59.4866      0.00000
    418      59.6471      0.00000
    419      59.7903      0.00000
    420      59.9530      0.00000
    421      60.1192      0.00000
    422      60.3741      0.00000
    423      60.4470      0.00000
    424      60.5746      0.00000
    425      60.7373      0.00000
    426      60.9127      0.00000
    427      61.0981      0.00000
    428      61.1398      0.00000
    429      61.2078      0.00000
    430      61.3537      0.00000
    431      61.4953      0.00000
    432      61.6302      0.00000
    433      61.7238      0.00000
    434      61.8193      0.00000
    435      61.8519      0.00000
    436      62.0625      0.00000
    437      62.0944      0.00000
    438      62.3651      0.00000
    439      62.5705      0.00000
    440      62.6590      0.00000
    441      62.7506      0.00000
    442      62.8891      0.00000
    443      63.0824      0.00000
    444      63.3530      0.00000
    445      63.3836      0.00000
    446      63.5368      0.00000
    447      63.5858      0.00000
    448      63.7131      0.00000
    449      63.7785      0.00000
    450      63.9094      0.00000
    451      63.9576      0.00000
    452      64.1114      0.00000
    453      64.2760      0.00000
    454      64.3687      0.00000
    455      64.5323      0.00000
    456      64.6485      0.00000
    457      64.7205      0.00000
    458      64.8623      0.00000
    459      64.9041      0.00000
    460      65.0076      0.00000
    461      65.2593      0.00000
    462      65.3882      0.00000
    463      65.4556      0.00000
    464      65.6609      0.00000
    465      65.8613      0.00000
    466      65.9796      0.00000
    467      66.1532      0.00000
    468      66.2068      0.00000
    469      66.3332      0.00000
    470      66.3552      0.00000
    471      66.5874      0.00000
    472      66.8465      0.00000
    473      66.9773      0.00000
    474      67.1862      0.00000
    475      67.3992      0.00000
    476      67.7201      0.00000
    477      67.9075      0.00000
    478      68.0076      0.00000
    479      68.2838      0.00000
    480      68.6845      0.00000
    481      68.7842      0.00000
    482      69.1762      0.00000
    483      69.3189      0.00000
    484      69.4833      0.00000
    485      69.4901      0.00000
    486      70.0106      0.00000
    487      70.1168      0.00000
    488      70.4240      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
 -7.265   0.027   0.022  -0.027  -0.005  -7.490   0.027   0.022
  0.027  -7.227  -0.006  -0.023   0.017   0.027  -7.452  -0.005
  0.022  -0.006  -7.250   0.004   0.014   0.022  -0.005  -7.475
 -0.027  -0.023   0.004  -7.264   0.020  -0.027  -0.023   0.004
 -0.005   0.017   0.014   0.020  -7.269  -0.005   0.017   0.013
 -7.490   0.027   0.022  -0.027  -0.005  -7.704   0.026   0.022
  0.027  -7.452  -0.005  -0.023   0.017   0.026  -7.667  -0.005
  0.022  -0.005  -7.475   0.004   0.013   0.022  -0.005  -7.690
 -0.027  -0.023   0.004  -7.489   0.020  -0.027  -0.022   0.004
 -0.005   0.017   0.013   0.020  -7.494  -0.005   0.017   0.013
  0.017   0.014  -0.011  -0.021   0.012   0.018   0.014  -0.011
  0.035   0.028  -0.022  -0.042   0.025   0.035   0.028  -0.023
 -0.007   0.004   0.003  -0.002   0.005  -0.007   0.004   0.003
 -0.002  -0.004   0.005  -0.008   0.003  -0.002  -0.004   0.006
 -0.005  -0.002   0.009   0.010  -0.016  -0.005  -0.002   0.009
 -0.009   0.005   0.004  -0.003   0.007  -0.010   0.005   0.004
 -0.003  -0.005   0.008  -0.010   0.004  -0.003  -0.005   0.008
 -0.006  -0.003   0.011   0.013  -0.020  -0.006  -0.003   0.012
 total augmentation occupancy for first ion, spin component:           1
  2.322  -0.445  -0.231   0.103  -0.252  -3.349   0.575   0.277  -0.129   0.294  -0.209  -0.011  -0.009   0.014  -0.010   0.004
 -0.445   1.563  -0.051   0.221   0.142   0.560  -2.490   0.076  -0.301  -0.140   0.160  -0.011  -0.015   0.009   0.027   0.001
 -0.231  -0.051   1.644  -0.379  -0.063   0.290   0.070  -2.376   0.494   0.196   0.123   0.003  -0.051  -0.034   0.035   0.004
  0.103   0.221  -0.379   1.994   0.005  -0.124  -0.313   0.482  -3.072   0.070   0.254   0.011   0.011   0.019   0.053   0.000
 -0.252   0.142  -0.063   0.005   1.842   0.299  -0.146   0.192   0.076  -2.906   0.006  -0.022  -0.074  -0.002  -0.046   0.006
 -3.349   0.560   0.290  -0.124   0.299   5.247  -0.559  -0.361  -0.033  -0.359   0.234   0.033   0.026  -0.031  -0.015  -0.007
  0.575  -2.490   0.070  -0.313  -0.146  -0.559   4.436  -0.044   0.327   0.103  -0.144   0.032   0.030   0.005  -0.041  -0.001
  0.277   0.076  -2.376   0.482   0.192  -0.361  -0.044   3.964  -0.632  -0.375  -0.188  -0.011   0.018  -0.008  -0.049   0.000
 -0.129  -0.301   0.494  -3.072   0.076  -0.033   0.327  -0.632   5.039  -0.219  -0.246  -0.035  -0.036  -0.025  -0.032   0.001
  0.294  -0.140   0.196   0.070  -2.906  -0.359   0.103  -0.375  -0.219   4.906   0.076   0.038   0.055  -0.024   0.061  -0.003
 -0.209   0.160   0.123   0.254   0.006   0.234  -0.144  -0.188  -0.246   0.076   1.981  -0.079  -0.010   0.004   0.008   0.000
 -0.011  -0.011   0.003   0.011  -0.022   0.033   0.032  -0.011  -0.035   0.038  -0.079   0.006   0.003   0.001  -0.002  -0.000
 -0.009  -0.015  -0.051   0.011  -0.074   0.026   0.030   0.018  -0.036   0.055  -0.010   0.003   0.305  -0.004  -0.008  -0.034
  0.014   0.009  -0.034   0.019  -0.002  -0.031   0.005  -0.008  -0.025  -0.024   0.004   0.001  -0.004   0.248  -0.019   0.001
 -0.010   0.027   0.035   0.053  -0.046  -0.015  -0.041  -0.049  -0.032   0.061   0.008  -0.002  -0.008  -0.019   0.320   0.002
  0.004   0.001   0.004   0.000   0.006  -0.007  -0.001   0.000   0.001  -0.003   0.000  -0.000  -0.034   0.001   0.002   0.004
 -0.000  -0.000   0.003   0.001  -0.002   0.001  -0.003   0.003  -0.002   0.006   0.002  -0.000   0.001  -0.029   0.001  -0.000
  0.003  -0.002  -0.008  -0.011   0.013  -0.003   0.002   0.012   0.014  -0.021  -0.004  -0.000   0.002   0.001  -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
 -----------------------------------------------------------------------------------------------
   0.192E+02 -.419E+02 -.432E+02   -.183E+02 0.425E+02 0.427E+02   0.713E-01 -.308E+00 0.514E+00   0.165E-03 0.136E-02 -.713E-02
   -.493E+02 0.124E+01 -.423E+00   0.493E+02 -.917E+00 -.942E+00   0.118E+01 0.338E+00 -.655E+00   0.191E-02 0.333E-03 -.263E-02
   -.238E+02 -.445E+01 0.394E+01   0.216E+02 0.442E+01 -.609E+01   0.825E+00 -.117E+01 0.107E+00   0.124E-02 -.392E-03 -.254E-02
   0.840E+02 -.269E+02 0.190E+02   -.852E+02 0.268E+02 -.196E+02   -.111E+00 0.292E+00 -.826E-01   -.307E-02 0.180E-02 -.556E-03
   -.119E+02 0.116E+03 -.115E+03   0.135E+02 -.118E+03 0.118E+03   0.132E+00 0.890E+00 -.654E+00   -.914E-02 -.430E-02 -.163E-01
   0.320E+02 -.103E+03 0.108E+03   -.324E+02 0.103E+03 -.108E+03   -.103E+01 -.348E+00 -.267E+00   -.852E-02 0.377E-02 0.142E-01
   -.125E+03 0.149E+02 -.580E+01   0.126E+03 -.128E+02 0.605E+01   -.163E+00 -.161E+01 -.712E+00   0.486E-02 -.248E-02 0.198E-02
   0.146E+03 0.289E+01 0.779E+02   -.148E+03 -.150E+01 -.803E+02   0.607E+00 -.379E+00 0.578E+00   -.602E-02 -.160E-02 0.606E-02
   0.220E+02 0.507E+02 -.404E+02   -.215E+02 -.500E+02 0.413E+02   -.113E+01 0.265E+00 -.992E+00   0.260E-02 -.341E-02 -.684E-02
   -.303E+02 0.322E+02 0.466E+02   0.303E+02 -.320E+02 -.470E+02   -.415E+00 -.159E+01 0.249E+00   -.171E-02 -.381E-04 0.743E-02
   0.504E+02 0.938E+01 -.849E+01   -.494E+02 -.899E+01 0.873E+01   -.122E+01 -.769E+00 -.234E+00   -.226E-02 0.681E-03 0.453E-03
   -.625E+02 -.517E+02 0.185E+02   0.619E+02 0.522E+02 -.173E+02   0.113E+01 0.831E+00 0.855E+00   0.490E-02 0.133E-02 0.805E-02
   -.204E+02 0.639E+02 0.268E+02   0.219E+02 -.642E+02 -.275E+02   0.642E+00 -.161E-01 0.796E+00   0.433E-02 -.109E-02 0.653E-02
   0.903E+01 -.437E+02 -.780E+02   -.930E+01 0.429E+02 0.789E+02   0.101E+00 0.665E+00 0.146E+01   -.375E-02 0.338E-02 -.863E-02
   0.270E+02 0.221E+02 0.244E+00   -.281E+02 -.225E+02 0.121E+01   0.300E+00 0.162E+01 -.123E+01   -.356E-02 -.163E-02 0.140E-02
   -.669E+02 -.394E+02 -.115E+02   0.675E+02 0.390E+02 0.107E+02   -.878E+00 -.559E+00 0.225E+01   0.535E-02 0.195E-02 -.669E-02
 -----------------------------------------------------------------------------------------------
   -.389E-01 0.186E+01 -.198E+01   0.284E-13 0.142E-13 -.586E-13   0.510E-01 -.185E+01 0.199E+01   -.127E-01 -.326E-03 -.524E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.19574      2.34410      1.02450         0.989737      0.234313     -0.021891
      4.99645      4.97899      1.95560         1.116103      0.658243     -2.022777
      5.42738      1.88482      1.75305        -1.346130     -1.199739     -2.054419
      1.79797      4.25735      5.37665        -1.270948      0.282633     -0.606553
      3.37665      6.27875      0.01599         1.697724     -1.197243      1.821487
      3.64932      3.11497      3.68474        -1.416900     -0.769425     -0.717524
      5.34104      1.42196      5.22771         0.993348      0.551147     -0.458277
      2.03128      1.17837      4.85084        -1.169163      1.014931     -1.784839
      0.52005      6.25423      0.18690        -0.642480      0.955252     -0.125893
      4.26414      5.67057      4.20656        -0.419101     -1.408370     -0.146216
      1.98234      4.79401      2.16338        -0.166973     -0.377469      0.003122
      6.39624      3.38140      3.47296         0.603681      1.320870      2.023155
      0.20153      0.24988      3.04587         2.226365     -0.353004      0.067021
      3.43449      3.02712      0.15880        -0.168947     -0.086126      2.334610
      3.07450      0.80076      2.32587        -0.780677      1.277685      0.228086
      5.59828      4.07485      6.11609        -0.246140     -0.897817      1.460263
 -----------------------------------------------------------------------------------
    total drift:                               -0.000501      0.005883     -0.000647


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.83717708 eV

  energy  without entropy=     -175.84220529  energy(sigma->0) =     -175.83885315
 
 d Force =-0.3865994E-02[-0.148E-01, 0.711E-02]  d Energy =-0.3792367E-02-0.736E-04
 d Force =-0.9938998E+00[-0.112E+01,-0.867E+00]  d Ewald  =-0.9939341E+00 0.343E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0010

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.837177  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.898265 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= 2.009 BETA=-1.015
     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    1.35: 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  :  1616
 total energy-change (2. order) : 0.6405762E-02  (-0.1085581E-03)
 number of electron     112.0000020 magnetization 
 augmentation part       25.2157807 magnetization 

 Broyden mixing:
  rms(total) = 0.35354E-02    rms(broyden)= 0.35322E-02
  rms(prec ) = 0.37038E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.90443799
  -Hartree energ DENC   =      -980.80020872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03363242
  PAW double counting   =     15369.21729862   -14516.81821672
  entropy T*S    EENTRO =         0.00503569
  eigenvalues    EBANDS =      -255.82774159
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.83077267 eV

  energy without entropy =     -175.83580836  energy(sigma->0) =     -175.83245123


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




----------------------------------------- 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    0.71: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3162207E-03  (-0.3656516E-03)
 number of electron     112.0000020 magnetization 
 augmentation part       25.2156534 magnetization 

 Broyden mixing:
  rms(total) = 0.25828E-02    rms(broyden)= 0.25810E-02
  rms(prec ) = 0.28376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2726
  1.2726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.90443799
  -Hartree energ DENC   =      -980.79987758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03376733
  PAW double counting   =     15369.36277523   -14516.96430185
  entropy T*S    EENTRO =         0.00503534
  eigenvalues    EBANDS =      -255.82764518
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.83108889 eV

  energy without entropy =     -175.83612423  energy(sigma->0) =     -175.83276734


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




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

 eigenvalue-minimisations  :   819
 total energy-change (2. order) : 0.1438976E-05  (-0.9455986E-05)
 number of electron     112.0000020 magnetization 
 augmentation part       25.2156534 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.90443799
  -Hartree energ DENC   =      -980.80166436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03378304
  PAW double counting   =     15369.36750847   -14516.96910556
  entropy T*S    EENTRO =         0.00503569
  eigenvalues    EBANDS =      -255.82577111
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.83108745 eV

  energy without entropy =     -175.83612314  energy(sigma->0) =     -175.83276601


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




 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 -36.6352       2 -36.5937       3 -36.5406       4 -36.5232       5 -33.5877
       6 -34.1083       7 -33.9631       8 -33.6525       9 -34.9425      10 -34.1215
      11 -35.0650      12 -34.6524      13 -38.8649      14 -38.9741      15 -38.4635
      16 -38.3842
 
 
 
 E-fermi :   6.5950     XC(G=0): -12.6510     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7224      2.00000
      2     -24.6961      2.00000
      3     -24.5940      2.00000
      4     -24.4870      2.00000
      5     -24.4122      2.00000
      6     -24.3018      2.00000
      7     -24.1805      2.00000
      8     -24.1347      2.00000
      9     -23.9774      2.00000
     10     -23.9111      2.00000
     11     -23.8722      2.00000
     12     -23.3325      2.00000
     13      -1.3571      2.00000
     14       1.2721      2.00000
     15       1.3789      2.00000
     16       1.5161      2.00000
     17       1.6905      2.00000
     18       1.7804      2.00000
     19       1.9395      2.00000
     20       2.0723      2.00000
     21       2.2148      2.00000
     22       2.2699      2.00000
     23       2.3214      2.00000
     24       2.6298      2.00000
     25       2.6685      2.00000
     26       2.8315      2.00000
     27       2.9344      2.00000
     28       3.0669      2.00000
     29       3.2318      2.00000
     30       3.2595      2.00000
     31       3.4846      2.00000
     32       3.5505      2.00000
     33       3.7134      2.00000
     34       3.8243      2.00000
     35       3.8850      2.00000
     36       3.9442      2.00000
     37       4.0954      2.00000
     38       4.1105      2.00000
     39       4.2563      2.00000
     40       4.3490      2.00000
     41       4.4042      2.00000
     42       4.5385      2.00000
     43       4.6864      2.00000
     44       4.8204      2.00000
     45       4.9085      2.00000
     46       4.9437      2.00000
     47       5.0462      2.00000
     48       5.2709      2.00000
     49       5.4111      2.00000
     50       5.6073      2.00000
     51       5.7053      2.00000
     52       5.8191      2.00000
     53       5.8381      2.00000
     54       5.9772      2.00000
     55       6.2751      2.00000
     56       6.5224      2.00011
     57       6.8616     -0.00011
     58       6.9416     -0.00000
     59       7.1339     -0.00000
     60       7.1911     -0.00000
     61       7.3613     -0.00000
     62       7.4922     -0.00000
     63       7.5314     -0.00000
     64       7.7621     -0.00000
     65       7.8778     -0.00000
     66       8.0059     -0.00000
     67       8.0335     -0.00000
     68       8.1847     -0.00000
     69       8.2879     -0.00000
     70       8.3631     -0.00000
     71       8.5365     -0.00000
     72       8.6563     -0.00000
     73       8.7569     -0.00000
     74       8.9269     -0.00000
     75       9.0852      0.00000
     76       9.1631      0.00000
     77       9.3601      0.00000
     78       9.4365      0.00000
     79       9.5165      0.00000
     80       9.6385      0.00000
     81       9.8537      0.00000
     82       9.9207      0.00000
     83       9.9971      0.00000
     84      10.0337      0.00000
     85      10.2399      0.00000
     86      10.2537      0.00000
     87      10.4045      0.00000
     88      10.4527      0.00000
     89      10.6502      0.00000
     90      10.7126      0.00000
     91      10.8504      0.00000
     92      10.8835      0.00000
     93      10.9916      0.00000
     94      11.0956      0.00000
     95      11.2438      0.00000
     96      11.4418      0.00000
     97      11.6082      0.00000
     98      11.6754      0.00000
     99      11.8462      0.00000
    100      12.0708      0.00000
    101      12.1372      0.00000
    102      12.3514      0.00000
    103      12.6369      0.00000
    104      13.1459      0.00000
    105      13.8439      0.00000
    106      14.4506      0.00000
    107      14.8482      0.00000
    108      15.8039      0.00000
    109      16.1667      0.00000
    110      16.5347      0.00000
    111      16.7544      0.00000
    112      16.8436      0.00000
    113      17.0259      0.00000
    114      17.4603      0.00000
    115      17.5817      0.00000
    116      17.8798      0.00000
    117      18.0516      0.00000
    118      18.6954      0.00000
    119      19.0533      0.00000
    120      19.1765      0.00000
    121      19.3967      0.00000
    122      19.4552      0.00000
    123      19.8627      0.00000
    124      19.9437      0.00000
    125      20.0348      0.00000
    126      20.0823      0.00000
    127      20.4089      0.00000
    128      20.4169      0.00000
    129      20.7535      0.00000
    130      20.8100      0.00000
    131      20.9240      0.00000
    132      21.1076      0.00000
    133      21.3855      0.00000
    134      21.5763      0.00000
    135      21.7248      0.00000
    136      21.8998      0.00000
    137      22.1582      0.00000
    138      22.2368      0.00000
    139      22.4702      0.00000
    140      22.5524      0.00000
    141      22.7460      0.00000
    142      23.0942      0.00000
    143      23.1905      0.00000
    144      23.4017      0.00000
    145      23.4952      0.00000
    146      23.5760      0.00000
    147      23.8760      0.00000
    148      23.9596      0.00000
    149      24.0649      0.00000
    150      24.2463      0.00000
    151      24.6026      0.00000
    152      24.8108      0.00000
    153      24.8735      0.00000
    154      25.1721      0.00000
    155      25.3576      0.00000
    156      25.4678      0.00000
    157      25.5382      0.00000
    158      25.7047      0.00000
    159      25.9984      0.00000
    160      26.2512      0.00000
    161      26.4640      0.00000
    162      26.7650      0.00000
    163      27.0345      0.00000
    164      27.1017      0.00000
    165      27.2506      0.00000
    166      27.4217      0.00000
    167      27.8053      0.00000
    168      27.9932      0.00000
    169      28.1089      0.00000
    170      28.3030      0.00000
    171      28.4374      0.00000
    172      28.5960      0.00000
    173      28.7231      0.00000
    174      28.8503      0.00000
    175      29.0104      0.00000
    176      29.1177      0.00000
    177      29.2717      0.00000
    178      29.6975      0.00000
    179      29.8736      0.00000
    180      30.0721      0.00000
    181      30.2938      0.00000
    182      30.4704      0.00000
    183      30.6351      0.00000
    184      30.8614      0.00000
    185      31.1510      0.00000
    186      31.3301      0.00000
    187      31.4323      0.00000
    188      31.5701      0.00000
    189      31.9379      0.00000
    190      32.2079      0.00000
    191      32.3907      0.00000
    192      32.6984      0.00000
    193      32.9066      0.00000
    194      33.0319      0.00000
    195      33.1850      0.00000
    196      33.3784      0.00000
    197      33.4243      0.00000
    198      33.6197      0.00000
    199      33.8014      0.00000
    200      33.8861      0.00000
    201      34.0348      0.00000
    202      34.1040      0.00000
    203      34.1599      0.00000
    204      34.2001      0.00000
    205      34.2690      0.00000
    206      34.3344      0.00000
    207      34.4420      0.00000
    208      34.4671      0.00000
    209      34.5398      0.00000
    210      34.7035      0.00000
    211      34.8735      0.00000
    212      35.0613      0.00000
    213      35.1428      0.00000
    214      35.4535      0.00000
    215      35.8036      0.00000
    216      35.9442      0.00000
    217      36.0529      0.00000
    218      36.1160      0.00000
    219      36.3060      0.00000
    220      36.3637      0.00000
    221      36.5377      0.00000
    222      36.6230      0.00000
    223      36.7946      0.00000
    224      36.9659      0.00000
    225      37.1467      0.00000
    226      37.4500      0.00000
    227      37.6246      0.00000
    228      37.7213      0.00000
    229      37.8171      0.00000
    230      38.0261      0.00000
    231      38.1759      0.00000
    232      38.3243      0.00000
    233      38.4478      0.00000
    234      38.5128      0.00000
    235      38.7073      0.00000
    236      38.7689      0.00000
    237      38.9013      0.00000
    238      39.0188      0.00000
    239      39.1971      0.00000
    240      39.3913      0.00000
    241      39.5051      0.00000
    242      39.5895      0.00000
    243      39.6855      0.00000
    244      39.7952      0.00000
    245      39.9799      0.00000
    246      40.1602      0.00000
    247      40.2816      0.00000
    248      40.4457      0.00000
    249      40.6960      0.00000
    250      40.7210      0.00000
    251      40.8476      0.00000
    252      41.0706      0.00000
    253      41.1380      0.00000
    254      41.2225      0.00000
    255      41.2796      0.00000
    256      41.3677      0.00000
    257      41.4597      0.00000
    258      41.5298      0.00000
    259      41.5923      0.00000
    260      41.6142      0.00000
    261      41.6331      0.00000
    262      41.6557      0.00000
    263      41.7024      0.00000
    264      41.7595      0.00000
    265      41.8167      0.00000
    266      41.8628      0.00000
    267      41.8854      0.00000
    268      41.9116      0.00000
    269      41.9510      0.00000
    270      41.9628      0.00000
    271      42.0267      0.00000
    272      42.0544      0.00000
    273      42.0669      0.00000
    274      42.0911      0.00000
    275      42.1348      0.00000
    276      42.1450      0.00000
    277      42.1918      0.00000
    278      42.2200      0.00000
    279      42.2386      0.00000
    280      42.2482      0.00000
    281      42.2953      0.00000
    282      42.3165      0.00000
    283      42.3712      0.00000
    284      42.4191      0.00000
    285      42.4343      0.00000
    286      42.5649      0.00000
    287      42.6298      0.00000
    288      42.6923      0.00000
    289      42.7436      0.00000
    290      42.8172      0.00000
    291      42.9179      0.00000
    292      42.9509      0.00000
    293      43.0922      0.00000
    294      43.2532      0.00000
    295      43.5249      0.00000
    296      43.6386      0.00000
    297      43.7414      0.00000
    298      43.8084      0.00000
    299      43.8333      0.00000
    300      44.1169      0.00000
    301      44.3821      0.00000
    302      44.4902      0.00000
    303      44.6998      0.00000
    304      44.8631      0.00000
    305      45.0270      0.00000
    306      45.1782      0.00000
    307      45.2670      0.00000
    308      45.5262      0.00000
    309      45.6419      0.00000
    310      45.8115      0.00000
    311      45.9503      0.00000
    312      45.9969      0.00000
    313      46.0728      0.00000
    314      46.3203      0.00000
    315      46.4120      0.00000
    316      46.6366      0.00000
    317      46.7520      0.00000
    318      46.8278      0.00000
    319      46.9202      0.00000
    320      46.9901      0.00000
    321      47.1519      0.00000
    322      47.2364      0.00000
    323      47.3274      0.00000
    324      47.4070      0.00000
    325      47.4279      0.00000
    326      47.5119      0.00000
    327      47.5516      0.00000
    328      47.5986      0.00000
    329      47.6877      0.00000
    330      47.6936      0.00000
    331      47.7686      0.00000
    332      47.9142      0.00000
    333      47.9260      0.00000
    334      48.0153      0.00000
    335      48.0467      0.00000
    336      48.2482      0.00000
    337      48.3701      0.00000
    338      48.3956      0.00000
    339      48.5463      0.00000
    340      48.7972      0.00000
    341      49.0086      0.00000
    342      49.1712      0.00000
    343      49.1998      0.00000
    344      49.3947      0.00000
    345      49.4863      0.00000
    346      49.6922      0.00000
    347      49.8431      0.00000
    348      50.0704      0.00000
    349      50.1562      0.00000
    350      50.2376      0.00000
    351      50.4132      0.00000
    352      50.6552      0.00000
    353      50.9580      0.00000
    354      50.9832      0.00000
    355      51.2892      0.00000
    356      51.3627      0.00000
    357      51.5150      0.00000
    358      51.5240      0.00000
    359      51.9143      0.00000
    360      51.9867      0.00000
    361      52.0696      0.00000
    362      52.2156      0.00000
    363      52.3234      0.00000
    364      52.5110      0.00000
    365      52.6204      0.00000
    366      52.7641      0.00000
    367      53.0469      0.00000
    368      53.0939      0.00000
    369      53.1408      0.00000
    370      53.3440      0.00000
    371      53.4934      0.00000
    372      53.6616      0.00000
    373      53.7441      0.00000
    374      53.8656      0.00000
    375      53.8976      0.00000
    376      54.0831      0.00000
    377      54.2436      0.00000
    378      54.3449      0.00000
    379      54.4536      0.00000
    380      54.6781      0.00000
    381      54.7043      0.00000
    382      54.9099      0.00000
    383      54.9968      0.00000
    384      55.1350      0.00000
    385      55.2788      0.00000
    386      55.4697      0.00000
    387      55.5175      0.00000
    388      55.8048      0.00000
    389      55.8931      0.00000
    390      55.9380      0.00000
    391      56.0924      0.00000
    392      56.1636      0.00000
    393      56.3529      0.00000
    394      56.5861      0.00000
    395      56.7477      0.00000
    396      56.8261      0.00000
    397      56.9829      0.00000
    398      57.0167      0.00000
    399      57.2361      0.00000
    400      57.3956      0.00000
    401      57.4673      0.00000
    402      57.5833      0.00000
    403      57.7322      0.00000
    404      57.7839      0.00000
    405      58.0084      0.00000
    406      58.1913      0.00000
    407      58.3795      0.00000
    408      58.5425      0.00000
    409      58.6714      0.00000
    410      58.7262      0.00000
    411      58.8755      0.00000
    412      58.9600      0.00000
    413      59.1087      0.00000
    414      59.1329      0.00000
    415      59.2464      0.00000
    416      59.3464      0.00000
    417      59.4820      0.00000
    418      59.6676      0.00000
    419      59.8086      0.00000
    420      59.9722      0.00000
    421      60.1133      0.00000
    422      60.3664      0.00000
    423      60.4304      0.00000
    424      60.5890      0.00000
    425      60.7435      0.00000
    426      60.9018      0.00000
    427      61.1006      0.00000
    428      61.1371      0.00000
    429      61.1955      0.00000
    430      61.3398      0.00000
    431      61.4832      0.00000
    432      61.6498      0.00000
    433      61.7432      0.00000
    434      61.8091      0.00000
    435      61.8530      0.00000
    436      62.0743      0.00000
    437      62.0916      0.00000
    438      62.3617      0.00000
    439      62.5768      0.00000
    440      62.6542      0.00000
    441      62.7754      0.00000
    442      62.9030      0.00000
    443      63.0775      0.00000
    444      63.3730      0.00000
    445      63.4092      0.00000
    446      63.5522      0.00000
    447      63.5856      0.00000
    448      63.7186      0.00000
    449      63.7774      0.00000
    450      63.9037      0.00000
    451      63.9851      0.00000
    452      64.1110      0.00000
    453      64.2653      0.00000
    454      64.3776      0.00000
    455      64.5200      0.00000
    456      64.6524      0.00000
    457      64.7163      0.00000
    458      64.8673      0.00000
    459      64.9013      0.00000
    460      64.9854      0.00000
    461      65.2398      0.00000
    462      65.4074      0.00000
    463      65.4530      0.00000
    464      65.6649      0.00000
    465      65.8647      0.00000
    466      65.9609      0.00000
    467      66.1605      0.00000
    468      66.2194      0.00000
    469      66.3269      0.00000
    470      66.3737      0.00000
    471      66.5656      0.00000
    472      66.8557      0.00000
    473      66.9752      0.00000
    474      67.1942      0.00000
    475      67.4161      0.00000
    476      67.7109      0.00000
    477      67.9122      0.00000
    478      68.0199      0.00000
    479      68.2497      0.00000
    480      68.6911      0.00000
    481      68.7596      0.00000
    482      69.1463      0.00000
    483      69.3288      0.00000
    484      69.5040      0.00000
    485      69.5230      0.00000
    486      69.9710      0.00000
    487      70.2454      0.00000
    488      70.5209      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
 -7.265   0.027   0.023  -0.027  -0.005  -7.490   0.027   0.022
  0.027  -7.228  -0.006  -0.023   0.017   0.027  -7.453  -0.006
  0.023  -0.006  -7.250   0.004   0.013   0.022  -0.006  -7.475
 -0.027  -0.023   0.004  -7.264   0.021  -0.027  -0.023   0.004
 -0.005   0.017   0.013   0.021  -7.269  -0.005   0.017   0.013
 -7.490   0.027   0.022  -0.027  -0.005  -7.704   0.027   0.022
  0.027  -7.453  -0.006  -0.023   0.017   0.027  -7.668  -0.005
  0.022  -0.006  -7.475   0.004   0.013   0.022  -0.005  -7.689
 -0.027  -0.023   0.004  -7.489   0.020  -0.027  -0.023   0.004
 -0.005   0.017   0.013   0.020  -7.494  -0.005   0.017   0.013
  0.018   0.014  -0.011  -0.021   0.012   0.018   0.014  -0.011
  0.036   0.028  -0.022  -0.043   0.024   0.036   0.028  -0.022
 -0.004   0.002   0.002  -0.002   0.003  -0.004   0.002   0.002
 -0.002  -0.002   0.003  -0.004   0.003  -0.002  -0.002   0.003
 -0.002  -0.002   0.006   0.008  -0.012  -0.002  -0.002   0.007
 -0.005   0.002   0.002  -0.003   0.005  -0.005   0.002   0.003
 -0.003  -0.003   0.005  -0.005   0.004  -0.003  -0.003   0.005
 -0.002  -0.003   0.008   0.010  -0.014  -0.002  -0.003   0.008
 total augmentation occupancy for first ion, spin component:           1
  2.310  -0.440  -0.229   0.096  -0.248  -3.335   0.568   0.277  -0.118   0.289  -0.207  -0.011  -0.017   0.014  -0.015   0.004
 -0.440   1.567  -0.051   0.218   0.140   0.554  -2.498   0.076  -0.298  -0.140   0.166  -0.011  -0.007   0.004   0.027   0.000
 -0.229  -0.051   1.651  -0.377  -0.055   0.291   0.070  -2.383   0.493   0.186   0.118   0.002  -0.047  -0.029   0.035   0.004
  0.096   0.218  -0.377   1.990  -0.004  -0.113  -0.309   0.480  -3.067   0.081   0.257   0.011   0.011   0.009   0.053   0.000
 -0.248   0.140  -0.055  -0.004   1.836   0.294  -0.145   0.182   0.088  -2.899   0.003  -0.021  -0.069  -0.002  -0.045   0.006
 -3.335   0.554   0.291  -0.113   0.294   5.228  -0.551  -0.361  -0.048  -0.351   0.231   0.034   0.035  -0.030  -0.009  -0.006
  0.568  -2.498   0.070  -0.309  -0.145  -0.551   4.448  -0.046   0.322   0.105  -0.153   0.033   0.020   0.014  -0.041  -0.001
  0.277   0.076  -2.383   0.480   0.182  -0.361  -0.046   3.975  -0.630  -0.365  -0.182  -0.011   0.016  -0.014  -0.048   0.000
 -0.118  -0.298   0.493  -3.067   0.088  -0.048   0.322  -0.630   5.030  -0.233  -0.249  -0.036  -0.036  -0.014  -0.034   0.001
  0.289  -0.140   0.186   0.081  -2.899  -0.351   0.105  -0.365  -0.233   4.898   0.074   0.037   0.047  -0.021   0.061  -0.003
 -0.207   0.166   0.118   0.257   0.003   0.231  -0.153  -0.182  -0.249   0.074   1.983  -0.080  -0.004  -0.001   0.009   0.000
 -0.011  -0.011   0.002   0.011  -0.021   0.034   0.033  -0.011  -0.036   0.037  -0.080   0.006   0.003   0.001  -0.002  -0.000
 -0.017  -0.007  -0.047   0.011  -0.069   0.035   0.020   0.016  -0.036   0.047  -0.004   0.003   0.306  -0.005  -0.008  -0.034
  0.014   0.004  -0.029   0.009  -0.002  -0.030   0.014  -0.014  -0.014  -0.021  -0.001   0.001  -0.005   0.248  -0.020   0.001
 -0.015   0.027   0.035   0.053  -0.045  -0.009  -0.041  -0.048  -0.034   0.061   0.009  -0.002  -0.008  -0.020   0.320   0.002
  0.004   0.000   0.004   0.000   0.006  -0.006  -0.001   0.000   0.001  -0.003   0.000  -0.000  -0.034   0.001   0.002   0.004
 -0.000   0.000   0.003   0.001  -0.001   0.001  -0.003   0.003  -0.001   0.005   0.002  -0.000   0.001  -0.029   0.001  -0.000
  0.003  -0.002  -0.007  -0.010   0.012  -0.003   0.002   0.010   0.012  -0.018  -0.003   0.000   0.002   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.217E+02 -.406E+02 -.450E+02   -.211E+02 0.411E+02 0.446E+02   0.141E+00 -.420E+00 0.603E+00   0.819E-02 -.301E-02 -.427E-02
   -.504E+02 0.295E+01 -.233E+01   0.504E+02 -.270E+01 0.112E+01   0.126E+01 0.321E+00 -.696E+00   -.524E-02 0.180E-02 -.243E-02
   -.249E+02 -.525E+01 0.398E+01   0.229E+02 0.521E+01 -.614E+01   0.754E+00 -.113E+01 0.754E-01   -.117E-01 -.320E-02 -.151E-02
   0.839E+02 -.287E+02 0.196E+02   -.851E+02 0.288E+02 -.202E+02   -.744E-03 0.361E+00 -.186E+00   0.541E-02 0.115E-02 -.899E-03
   -.113E+02 0.116E+03 -.115E+03   0.128E+02 -.119E+03 0.118E+03   0.104E+00 0.951E+00 -.705E+00   -.780E-02 0.551E-02 -.453E-02
   0.297E+02 -.103E+03 0.107E+03   -.299E+02 0.102E+03 -.108E+03   -.107E+01 -.324E+00 -.225E+00   -.986E-02 -.721E-02 0.100E-01
   -.126E+03 0.115E+02 -.458E+01   0.128E+03 -.911E+01 0.483E+01   -.156E+00 -.166E+01 -.681E+00   -.101E-01 -.119E-02 0.312E-02
   0.148E+03 0.326E+01 0.795E+02   -.150E+03 -.181E+01 -.821E+02   0.645E+00 -.440E+00 0.598E+00   0.762E-02 -.753E-03 -.144E-02
   0.218E+02 0.495E+02 -.406E+02   -.213E+02 -.488E+02 0.415E+02   -.111E+01 0.281E+00 -.950E+00   0.359E-02 -.780E-03 -.449E-02
   -.305E+02 0.337E+02 0.473E+02   0.305E+02 -.336E+02 -.477E+02   -.400E+00 -.165E+01 0.252E+00   -.509E-02 0.356E-02 0.340E-02
   0.516E+02 0.873E+01 -.889E+01   -.505E+02 -.835E+01 0.912E+01   -.126E+01 -.717E+00 -.273E+00   0.409E-02 0.468E-02 0.376E-03
   -.606E+02 -.516E+02 0.186E+02   0.600E+02 0.521E+02 -.175E+02   0.106E+01 0.858E+00 0.878E+00   0.173E-02 -.585E-03 0.561E-02
   -.213E+02 0.635E+02 0.271E+02   0.228E+02 -.637E+02 -.278E+02   0.643E+00 -.234E-02 0.791E+00   0.536E-02 0.659E-03 0.513E-02
   0.659E+01 -.434E+02 -.776E+02   -.667E+01 0.426E+02 0.785E+02   0.759E-01 0.650E+00 0.148E+01   0.144E-02 -.155E-02 -.461E-02
   0.279E+02 0.212E+02 -.115E+01   -.290E+02 -.214E+02 0.265E+01   0.260E+00 0.165E+01 -.116E+01   0.217E-03 -.809E-03 0.200E-02
   -.657E+02 -.368E+02 -.101E+02   0.664E+02 0.364E+02 0.929E+01   -.987E+00 -.569E+00 0.215E+01   -.512E-02 -.181E-03 -.389E-02
 -----------------------------------------------------------------------------------------------
   0.519E-01 0.184E+01 -.195E+01   0.284E-13 -.284E-13 0.426E-13   -.349E-01 -.183E+01 0.195E+01   -.173E-01 -.192E-02 0.157E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.20222      2.35054      1.01548         0.833776      0.046322      0.170290
      4.99089      4.98971      1.95201         1.242045      0.575739     -1.907644
      5.42491      1.88407      1.75467        -1.252740     -1.173904     -2.081660
      1.79519      4.24708      5.38542        -1.222825      0.450583     -0.811036
      3.38128      6.28256      0.01619         1.602022     -1.246978      1.901382
      3.63921      3.11900      3.67787        -1.327844     -0.839935     -0.658224
      5.33586      1.41500      5.22174         1.111155      0.760994     -0.428402
      2.03435      1.17940      4.85778        -1.237338      1.018427     -2.011910
      0.52080      6.25000      0.18277        -0.638926      1.006309     -0.054527
      4.25840      5.67073      4.20970        -0.369297     -1.520978     -0.205708
      1.98506      4.79267      2.16108        -0.219171     -0.339115     -0.048384
      6.40116      3.37992      3.47445         0.465845      1.343412      2.015723
      0.20066      0.24838      3.04815         2.185869     -0.295739      0.038271
      3.43606      3.03240      0.15550        -0.002888     -0.158740      2.421780
      3.07122      0.79479      2.32390        -0.794071      1.363325      0.344545
      5.60432      4.07965      6.12485        -0.375864     -0.984324      1.318013
 -----------------------------------------------------------------------------------
    total drift:                               -0.000251      0.005397      0.002509


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.83108745 eV

  energy  without entropy=     -175.83612314  energy(sigma->0) =     -175.83276601
 
 d Force =-0.6166395E-02[-0.170E-01, 0.463E-02]  d Energy =-0.6089629E-02-0.768E-04
 d Force =-0.7661736E+00[-0.892E+00,-0.641E+00]  d Ewald  =-0.7662398E+00 0.662E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.831087  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.892176 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= 2.008 BETA=-1.013
     LOOP+:  cpu time    3.49: real time    3.51


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.36: 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    1.41: real time    1.41

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.8031445E-02  (-0.2436333E-03)
 number of electron     111.9999997 magnetization 
 augmentation part       25.2155341 magnetization 

 Broyden mixing:
  rms(total) = 0.26121E-02    rms(broyden)= 0.26060E-02
  rms(prec ) = 0.29334E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.38906463
  -Hartree energ DENC   =      -981.18534863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02931562
  PAW double counting   =     15373.39807166   -14521.00679654
  entropy T*S    EENTRO =         0.00504683
  eigenvalues    EBANDS =      -255.94678097
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.82305745 eV

  energy without entropy =     -175.82810428  energy(sigma->0) =     -175.82473972


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




----------------------------------------- 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) :-0.5263392E-03  (-0.5760281E-03)
 number of electron     111.9999997 magnetization 
 augmentation part       25.2154272 magnetization 

 Broyden mixing:
  rms(total) = 0.18429E-02    rms(broyden)= 0.18395E-02
  rms(prec ) = 0.24038E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0323
  1.0323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.38906463
  -Hartree energ DENC   =      -981.19445918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02892751
  PAW double counting   =     15373.00415301   -14520.61239630
  entropy T*S    EENTRO =         0.00504697
  eigenvalues    EBANDS =      -255.93906661
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.82358378 eV

  energy without entropy =     -175.82863075  energy(sigma->0) =     -175.82526611


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




----------------------------------------- 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    0.33: real time    0.33
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.64: real time    0.65

 eigenvalue-minimisations  :   859
 total energy-change (2. order) : 0.7141397E-03  (-0.1472296E-04)
 number of electron     111.9999997 magnetization 
 augmentation part       25.2156768 magnetization 

 Broyden mixing:
  rms(total) = 0.42349E-02    rms(broyden)= 0.41866E-02
  rms(prec ) = 0.72116E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5794
  1.0781  0.0807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.38906463
  -Hartree energ DENC   =      -981.18931481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02908134
  PAW double counting   =     15372.79941186   -14520.40791308
  entropy T*S    EENTRO =         0.00835436
  eigenvalues    EBANDS =      -255.94639247
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.82286964 eV

  energy without entropy =     -175.83122400  energy(sigma->0) =     -175.82565443


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




----------------------------------------- Iteration   25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    0.27: real time    0.27
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.58: real time    0.58

 eigenvalue-minimisations  :   650
 total energy-change (2. order) : 0.7322036E-05  (-0.2839648E-06)
 number of electron     111.9999997 magnetization 
 augmentation part       25.2156768 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.38906463
  -Hartree energ DENC   =      -981.18753867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02917527
  PAW double counting   =     15372.80372619   -14520.41233540
  entropy T*S    EENTRO =         0.00838421
  eigenvalues    EBANDS =      -255.94798921
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.82286232 eV

  energy without entropy =     -175.83124653  energy(sigma->0) =     -175.82565706


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




 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 -36.6343       2 -36.5909       3 -36.5444       4 -36.5215       5 -33.5813
       6 -34.1107       7 -33.9725       8 -33.6594       9 -34.9347      10 -34.1200
      11 -35.0517      12 -34.6763      13 -38.8725      14 -38.9713      15 -38.4598
      16 -38.3810
 
 
 
 E-fermi :   6.7892     XC(G=0): -12.6511     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7299      2.00000
      2     -24.6961      2.00000
      3     -24.5960      2.00000
      4     -24.4876      2.00000
      5     -24.4211      2.00000
      6     -24.3091      2.00000
      7     -24.1896      2.00000
      8     -24.1361      2.00000
      9     -23.9826      2.00000
     10     -23.9147      2.00000
     11     -23.8682      2.00000
     12     -23.3300      2.00000
     13      -1.3563      2.00000
     14       1.2690      2.00000
     15       1.3793      2.00000
     16       1.5234      2.00000
     17       1.6895      2.00000
     18       1.7838      2.00000
     19       1.9380      2.00000
     20       2.0764      2.00000
     21       2.2083      2.00000
     22       2.2797      2.00000
     23       2.3273      2.00000
     24       2.6282      2.00000
     25       2.6668      2.00000
     26       2.8259      2.00000
     27       2.9299      2.00000
     28       3.0544      2.00000
     29       3.2317      2.00000
     30       3.2527      2.00000
     31       3.4828      2.00000
     32       3.5569      2.00000
     33       3.7055      2.00000
     34       3.8269      2.00000
     35       3.8896      2.00000
     36       3.9412      2.00000
     37       4.0963      2.00000
     38       4.1204      2.00000
     39       4.2626      2.00000
     40       4.3471      2.00000
     41       4.4000      2.00000
     42       4.5306      2.00000
     43       4.6954      2.00000
     44       4.8237      2.00000
     45       4.9076      2.00000
     46       4.9372      2.00000
     47       5.0487      2.00000
     48       5.2634      2.00000
     49       5.4032      2.00000
     50       5.6126      2.00000
     51       5.7016      2.00000
     52       5.8284      2.00000
     53       5.8408      2.00000
     54       5.9747      2.00000
     55       6.2620      2.00000
     56       6.5210      2.00010
     57       6.8564      0.03054
     58       6.9423     -0.03064
     59       7.1329     -0.00000
     60       7.2070     -0.00000
     61       7.3594     -0.00000
     62       7.4916     -0.00000
     63       7.5394     -0.00000
     64       7.7592     -0.00000
     65       7.8823     -0.00000
     66       7.9954     -0.00000
     67       8.0420     -0.00000
     68       8.1944     -0.00000
     69       8.2808     -0.00000
     70       8.3650     -0.00000
     71       8.5374     -0.00000
     72       8.6627     -0.00000
     73       8.7540     -0.00000
     74       8.9119     -0.00000
     75       9.0904     -0.00000
     76       9.1552      0.00000
     77       9.3494      0.00000
     78       9.4395      0.00000
     79       9.5181      0.00000
     80       9.6484      0.00000
     81       9.8504      0.00000
     82       9.9267      0.00000
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    488      70.3651      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
 -7.265   0.027   0.023  -0.027  -0.005  -7.490   0.027   0.023
  0.027  -7.228  -0.006  -0.024   0.017   0.027  -7.453  -0.006
  0.023  -0.006  -7.249   0.005   0.013   0.023  -0.006  -7.474
 -0.027  -0.024   0.005  -7.264   0.021  -0.027  -0.024   0.005
 -0.005   0.017   0.013   0.021  -7.268  -0.005   0.017   0.012
 -7.490   0.027   0.023  -0.027  -0.005  -7.704   0.027   0.023
  0.027  -7.453  -0.006  -0.024   0.017   0.027  -7.668  -0.006
  0.023  -0.006  -7.474   0.005   0.012   0.023  -0.006  -7.689
 -0.027  -0.024   0.005  -7.489   0.020  -0.027  -0.023   0.004
 -0.005   0.017   0.012   0.020  -7.493  -0.005   0.017   0.012
  0.018   0.014  -0.011  -0.021   0.012   0.018   0.014  -0.011
  0.036   0.028  -0.022  -0.043   0.024   0.037   0.028  -0.022
 -0.000  -0.000   0.001  -0.002   0.002  -0.000  -0.000   0.001
 -0.002  -0.000   0.001  -0.000   0.002  -0.002  -0.001   0.001
  0.000  -0.002   0.004   0.005  -0.007   0.000  -0.002   0.004
  0.000  -0.000   0.001  -0.003   0.002   0.000  -0.000   0.001
 -0.003  -0.000   0.001   0.000   0.003  -0.003  -0.000   0.001
  0.001  -0.003   0.005   0.006  -0.008   0.001  -0.003   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.298  -0.432  -0.228   0.089  -0.246  -3.322   0.560   0.277  -0.106   0.284  -0.204  -0.012  -0.025   0.014  -0.019   0.003
 -0.432   1.569  -0.051   0.215   0.139   0.547  -2.504   0.076  -0.295  -0.141   0.172  -0.011   0.000  -0.001   0.026  -0.000
 -0.228  -0.051   1.659  -0.374  -0.047   0.292   0.069  -2.392   0.490   0.176   0.113   0.002  -0.044  -0.023   0.035   0.004
  0.089   0.215  -0.374   1.989  -0.012  -0.102  -0.306   0.477  -3.064   0.093   0.259   0.011   0.011  -0.000   0.054   0.001
 -0.246   0.139  -0.047  -0.012   1.830   0.289  -0.145   0.171   0.100  -2.892   0.002  -0.021  -0.064  -0.003  -0.044   0.006
 -3.322   0.547   0.292  -0.102   0.289   5.211  -0.541  -0.362  -0.063  -0.344   0.228   0.035   0.044  -0.029  -0.003  -0.005
  0.560  -2.504   0.069  -0.306  -0.145  -0.541   4.457  -0.047   0.318   0.107  -0.163   0.033   0.009   0.023  -0.041  -0.000
  0.277   0.076  -2.392   0.477   0.171  -0.362  -0.047   3.988  -0.627  -0.353  -0.176  -0.011   0.013  -0.021  -0.047  -0.000
 -0.106  -0.295   0.490  -3.064   0.100  -0.063   0.318  -0.627   5.022  -0.245  -0.250  -0.036  -0.035  -0.003  -0.036   0.001
  0.284  -0.141   0.176   0.093  -2.892  -0.344   0.107  -0.353  -0.245   4.891   0.073   0.036   0.040  -0.018   0.061  -0.002
 -0.204   0.172   0.113   0.259   0.002   0.228  -0.163  -0.176  -0.250   0.073   1.985  -0.080   0.002  -0.005   0.010  -0.000
 -0.012  -0.011   0.002   0.011  -0.021   0.035   0.033  -0.011  -0.036   0.036  -0.080   0.006   0.002   0.001  -0.002  -0.000
 -0.025   0.000  -0.044   0.011  -0.064   0.044   0.009   0.013  -0.035   0.040   0.002   0.002   0.306  -0.005  -0.008  -0.034
  0.014  -0.001  -0.023  -0.000  -0.003  -0.029   0.023  -0.021  -0.003  -0.018  -0.005   0.001  -0.005   0.248  -0.021   0.001
 -0.019   0.026   0.035   0.054  -0.044  -0.003  -0.041  -0.047  -0.036   0.061   0.010  -0.002  -0.008  -0.021   0.321   0.002
  0.003  -0.000   0.004   0.001   0.006  -0.005  -0.000  -0.000   0.001  -0.002  -0.000  -0.000  -0.034   0.001   0.002   0.004
 -0.000   0.000   0.002   0.001  -0.001   0.001  -0.003   0.003  -0.001   0.004   0.002  -0.000   0.001  -0.029   0.001  -0.000
  0.003  -0.001  -0.006  -0.009   0.010  -0.002   0.002   0.009   0.010  -0.015  -0.002   0.000   0.002   0.001  -0.033  -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 -.392E+02 -.468E+02   -.239E+02 0.396E+02 0.465E+02   0.195E+00 -.536E+00 0.690E+00   0.273E-01 -.275E-01 -.655E-02
   -.515E+02 0.471E+01 -.445E+01   0.515E+02 -.455E+01 0.343E+01   0.133E+01 0.292E+00 -.728E+00   -.690E-03 0.243E-01 -.185E-01
   -.262E+02 -.607E+01 0.390E+01   0.244E+02 0.605E+01 -.600E+01   0.690E+00 -.109E+01 0.576E-01   0.419E-02 -.280E-01 -.284E-01
   0.836E+02 -.306E+02 0.200E+02   -.849E+02 0.308E+02 -.208E+02   0.109E+00 0.433E+00 -.284E+00   0.162E-01 0.749E-02 0.222E-01
   -.105E+02 0.117E+03 -.114E+03   0.119E+02 -.119E+03 0.117E+03   0.889E-01 0.100E+01 -.745E+00   -.349E-01 0.640E-01 -.166E-02
   0.272E+02 -.102E+03 0.107E+03   -.273E+02 0.101E+03 -.107E+03   -.111E+01 -.289E+00 -.173E+00   -.406E-01 -.563E-01 0.412E-02
   -.128E+03 0.825E+01 -.333E+01   0.129E+03 -.553E+01 0.351E+01   -.164E+00 -.171E+01 -.638E+00   -.941E-03 -.397E-01 0.578E-01
   0.149E+03 0.398E+01 0.806E+02   -.151E+03 -.245E+01 -.834E+02   0.680E+00 -.477E+00 0.590E+00   -.246E-02 -.366E-01 0.206E-01
   0.215E+02 0.483E+02 -.407E+02   -.211E+02 -.476E+02 0.416E+02   -.109E+01 0.283E+00 -.918E+00   0.868E-02 0.292E-01 -.161E-02
   -.306E+02 0.351E+02 0.479E+02   0.307E+02 -.351E+02 -.484E+02   -.377E+00 -.168E+01 0.254E+00   -.106E-01 0.247E-01 0.927E-02
   0.527E+02 0.803E+01 -.926E+01   -.517E+02 -.768E+01 0.948E+01   -.130E+01 -.667E+00 -.306E+00   -.337E-02 0.993E-02 -.133E-01
   -.586E+02 -.515E+02 0.189E+02   0.579E+02 0.520E+02 -.178E+02   0.101E+01 0.876E+00 0.883E+00   0.152E-01 -.114E-01 -.607E-02
   -.221E+02 0.631E+02 0.273E+02   0.235E+02 -.633E+02 -.281E+02   0.655E+00 0.237E-01 0.767E+00   0.364E-01 0.104E-01 -.908E-02
   0.420E+01 -.430E+02 -.770E+02   -.407E+01 0.422E+02 0.780E+02   0.656E-01 0.638E+00 0.148E+01   -.153E-01 -.324E-01 0.935E-02
   0.288E+02 0.202E+02 -.254E+01   -.298E+02 -.205E+02 0.409E+01   0.196E+00 0.168E+01 -.108E+01   -.317E-01 0.939E-02 -.377E-02
   -.646E+02 -.343E+02 -.872E+01   0.652E+02 0.338E+02 0.783E+01   -.109E+01 -.568E+00 0.204E+01   -.361E-02 0.395E-03 0.179E-01
 -----------------------------------------------------------------------------------------------
   0.144E+00 0.186E+01 -.194E+01   -.426E-13 -.711E-14 0.178E-13   -.108E+00 -.180E+01 0.189E+01   -.365E-01 -.521E-01 0.524E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.20905      2.35701      1.00652         0.649987     -0.149357      0.370285
      4.98582      5.00067      1.94764         1.356977      0.479828     -1.765704
      5.42193      1.88284      1.75547        -1.144319     -1.136745     -2.070615
      1.79192      4.23698      5.39387        -1.175540      0.619139     -1.013312
      3.38658      6.28586      0.01719         1.491390     -1.294651      1.946698
      3.62853      3.12268      3.67072        -1.230498     -0.886359     -0.586591
      5.33114      1.40835      5.21558         1.209095      0.959359     -0.404454
      2.03691      1.18086      4.86390        -1.279566      1.021789     -2.214417
      0.52141      6.24597      0.17862        -0.625174      1.035721      0.013129
      4.25258      5.67057      4.21280        -0.311856     -1.612967     -0.266850
      1.98774      4.79126      2.15877        -0.271274     -0.301755     -0.092788
      6.40618      3.37872      3.47636         0.345568      1.347360      1.979995
      0.20024      0.24682      3.05045         2.129690     -0.226904     -0.003304
      3.43762      3.03766      0.15271         0.180014     -0.216357      2.476251
      3.06777      0.78910      2.32200        -0.820370      1.424948      0.461165
      5.61030      4.08426      6.13390        -0.504108     -1.057106      1.170586
 -----------------------------------------------------------------------------------
    total drift:                                0.000017      0.005944      0.000073


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.82286232 eV

  energy  without entropy=     -175.83124653  energy(sigma->0) =     -175.82565706
 
 d Force =-0.7518842E-02[-0.181E-01, 0.304E-02]  d Energy =-0.8225128E-02 0.706E-03
 d Force =-0.5152813E+00[-0.640E+00,-0.391E+00]  d Ewald  =-0.5153734E+00 0.921E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.822862  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.883951 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= 2.004 BETA=-1.010
     LOOP+:  cpu time    4.08: real time    4.10


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.35: 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  :  1552
 total energy-change (2. order) : 0.8265411E-02  (-0.2818698E-03)
 number of electron     111.9999981 magnetization 
 augmentation part       25.2148922 magnetization 

 Broyden mixing:
  rms(total) = 0.44593E-02    rms(broyden)= 0.40595E-02
  rms(prec ) = 0.48512E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.14345937
  -Hartree energ DENC   =      -981.30118980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02552324
  PAW double counting   =     15374.66878957   -14522.28751897
  entropy T*S    EENTRO =         0.00505825
  eigenvalues    EBANDS =      -256.06189113
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.81460423 eV

  energy without entropy =     -175.81966248  energy(sigma->0) =     -175.81629032


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




----------------------------------------- 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    0.70: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7084691E-03  (-0.7472123E-03)
 number of electron     111.9999981 magnetization 
 augmentation part       25.2153553 magnetization 

 Broyden mixing:
  rms(total) = 0.33128E-02    rms(broyden)= 0.32904E-02
  rms(prec ) = 0.46425E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9062
  0.9062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.14345937
  -Hartree energ DENC   =      -981.29169856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02574508
  PAW double counting   =     15373.81059497   -14521.42875778
  entropy T*S    EENTRO =         0.00505944
  eigenvalues    EBANDS =      -256.07243679
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.81531270 eV

  energy without entropy =     -175.82037214  energy(sigma->0) =     -175.81699918


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




----------------------------------------- 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    0.35: real time    0.35
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.65: real time    0.65

 eigenvalue-minimisations  :   893
 total energy-change (2. order) : 0.1451561E-04  (-0.1644290E-04)
 number of electron     111.9999981 magnetization 
 augmentation part       25.2153553 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.14345937
  -Hartree energ DENC   =      -981.29639897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02553285
  PAW double counting   =     15373.43796719   -14521.05593264
  entropy T*S    EENTRO =         0.00505911
  eigenvalues    EBANDS =      -256.06813113
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.81529819 eV

  energy without entropy =     -175.82035729  energy(sigma->0) =     -175.81698456


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




 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 -36.6348       2 -36.5880       3 -36.5498       4 -36.5194       5 -33.5769
       6 -34.1131       7 -33.9811       8 -33.6658       9 -34.9264      10 -34.1199
      11 -35.0373      12 -34.7015      13 -38.8793      14 -38.9687      15 -38.4555
      16 -38.3775
 
 
 
 E-fermi :   6.5916     XC(G=0): -12.6513     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7349      2.00000
      2     -24.6956      2.00000
      3     -24.5978      2.00000
      4     -24.4886      2.00000
      5     -24.4287      2.00000
      6     -24.3157      2.00000
      7     -24.1982      2.00000
      8     -24.1380      2.00000
      9     -23.9875      2.00000
     10     -23.9182      2.00000
     11     -23.8654      2.00000
     12     -23.3317      2.00000
     13      -1.3555      2.00000
     14       1.2655      2.00000
     15       1.3790      2.00000
     16       1.5295      2.00000
     17       1.6886      2.00000
     18       1.7871      2.00000
     19       1.9356      2.00000
     20       2.0811      2.00000
     21       2.2016      2.00000
     22       2.2896      2.00000
     23       2.3335      2.00000
     24       2.6263      2.00000
     25       2.6654      2.00000
     26       2.8200      2.00000
     27       2.9256      2.00000
     28       3.0427      2.00000
     29       3.2305      2.00000
     30       3.2476      2.00000
     31       3.4809      2.00000
     32       3.5631      2.00000
     33       3.6963      2.00000
     34       3.8289      2.00000
     35       3.8903      2.00000
     36       3.9418      2.00000
     37       4.0949      2.00000
     38       4.1319      2.00000
     39       4.2691      2.00000
     40       4.3444      2.00000
     41       4.3977      2.00000
     42       4.5240      2.00000
     43       4.7044      2.00000
     44       4.8267      2.00000
     45       4.9062      2.00000
     46       4.9329      2.00000
     47       5.0510      2.00000
     48       5.2555      2.00000
     49       5.3963      2.00000
     50       5.6171      2.00000
     51       5.6993      2.00000
     52       5.8364      2.00000
     53       5.8441      2.00000
     54       5.9727      2.00000
     55       6.2477      2.00000
     56       6.5190      2.00018
     57       6.8507     -0.00018
     58       6.9415     -0.00000
     59       7.1307     -0.00000
     60       7.2247     -0.00000
     61       7.3571     -0.00000
     62       7.4913     -0.00000
     63       7.5490     -0.00000
     64       7.7563     -0.00000
     65       7.8850     -0.00000
     66       7.9855     -0.00000
     67       8.0508     -0.00000
     68       8.2018     -0.00000
     69       8.2761     -0.00000
     70       8.3661     -0.00000
     71       8.5377     -0.00000
     72       8.6713     -0.00000
     73       8.7509     -0.00000
     74       8.8956     -0.00000
     75       9.0930      0.00000
     76       9.1460      0.00000
     77       9.3392      0.00000
     78       9.4415      0.00000
     79       9.5212      0.00000
     80       9.6582      0.00000
     81       9.8465      0.00000
     82       9.9321      0.00000
     83      10.0038      0.00000
     84      10.0405      0.00000
     85      10.2232      0.00000
     86      10.2624      0.00000
     87      10.3708      0.00000
     88      10.4655      0.00000
     89      10.6252      0.00000
     90      10.7278      0.00000
     91      10.8313      0.00000
     92      10.8875      0.00000
     93      11.0014      0.00000
     94      11.1063      0.00000
     95      11.2442      0.00000
     96      11.4550      0.00000
     97      11.5759      0.00000
     98      11.6787      0.00000
     99      11.8729      0.00000
    100      12.0640      0.00000
    101      12.1384      0.00000
    102      12.3482      0.00000
    103      12.6249      0.00000
    104      13.1485      0.00000
    105      13.8290      0.00000
    106      14.4354      0.00000
    107      14.8748      0.00000
    108      15.8126      0.00000
    109      16.1667      0.00000
    110      16.5427      0.00000
    111      16.7441      0.00000
    112      16.8641      0.00000
    113      17.0307      0.00000
    114      17.4632      0.00000
    115      17.5973      0.00000
    116      17.8934      0.00000
    117      18.0632      0.00000
    118      18.7017      0.00000
    119      19.0375      0.00000
    120      19.1864      0.00000
    121      19.3798      0.00000
    122      19.4442      0.00000
    123      19.8398      0.00000
    124      19.9688      0.00000
    125      20.0326      0.00000
    126      20.1006      0.00000
    127      20.3523      0.00000
    128      20.4126      0.00000
    129      20.7377      0.00000
    130      20.8082      0.00000
    131      20.9260      0.00000
    132      21.0560      0.00000
    133      21.3681      0.00000
    134      21.5776      0.00000
    135      21.7297      0.00000
    136      21.8883      0.00000
    137      22.1672      0.00000
    138      22.2243      0.00000
    139      22.4535      0.00000
    140      22.5663      0.00000
    141      22.7753      0.00000
    142      23.0850      0.00000
    143      23.1544      0.00000
    144      23.3831      0.00000
    145      23.4715      0.00000
    146      23.6008      0.00000
    147      23.8540      0.00000
    148      23.9820      0.00000
    149      24.0440      0.00000
    150      24.2730      0.00000
    151      24.5952      0.00000
    152      24.8242      0.00000
    153      24.9423      0.00000
    154      25.1566      0.00000
    155      25.3543      0.00000
    156      25.4761      0.00000
    157      25.5246      0.00000
    158      25.6946      0.00000
    159      26.0007      0.00000
    160      26.2566      0.00000
    161      26.4623      0.00000
    162      26.7741      0.00000
    163      27.0013      0.00000
    164      27.1233      0.00000
    165      27.2169      0.00000
    166      27.4346      0.00000
    167      27.8306      0.00000
    168      27.9773      0.00000
    169      28.1132      0.00000
    170      28.3319      0.00000
    171      28.4226      0.00000
    172      28.5999      0.00000
    173      28.7133      0.00000
    174      28.8757      0.00000
    175      29.0271      0.00000
    176      29.1104      0.00000
    177      29.2854      0.00000
    178      29.6629      0.00000
    179      29.8583      0.00000
    180      30.1317      0.00000
    181      30.3345      0.00000
    182      30.4670      0.00000
    183      30.6389      0.00000
    184      30.8627      0.00000
    185      31.1541      0.00000
    186      31.3067      0.00000
    187      31.4399      0.00000
    188      31.5696      0.00000
    189      31.9479      0.00000
    190      32.2464      0.00000
    191      32.3835      0.00000
    192      32.7125      0.00000
    193      32.8812      0.00000
    194      33.0334      0.00000
    195      33.1780      0.00000
    196      33.3628      0.00000
    197      33.4523      0.00000
    198      33.6167      0.00000
    199      33.7727      0.00000
    200      33.9151      0.00000
    201      34.0311      0.00000
    202      34.1136      0.00000
    203      34.2011      0.00000
    204      34.2157      0.00000
    205      34.2555      0.00000
    206      34.3445      0.00000
    207      34.4180      0.00000
    208      34.4562      0.00000
    209      34.5680      0.00000
    210      34.6867      0.00000
    211      34.8199      0.00000
    212      35.0475      0.00000
    213      35.1931      0.00000
    214      35.4585      0.00000
    215      35.8026      0.00000
    216      35.9751      0.00000
    217      36.0468      0.00000
    218      36.1061      0.00000
    219      36.3177      0.00000
    220      36.3418      0.00000
    221      36.5261      0.00000
    222      36.6652      0.00000
    223      36.7526      0.00000
    224      36.8792      0.00000
    225      37.1505      0.00000
    226      37.4239      0.00000
    227      37.6163      0.00000
    228      37.7576      0.00000
    229      37.8236      0.00000
    230      38.0126      0.00000
    231      38.1877      0.00000
    232      38.3198      0.00000
    233      38.4297      0.00000
    234      38.5266      0.00000
    235      38.7135      0.00000
    236      38.7435      0.00000
    237      38.8974      0.00000
    238      39.0125      0.00000
    239      39.1845      0.00000
    240      39.4368      0.00000
    241      39.4771      0.00000
    242      39.5797      0.00000
    243      39.6787      0.00000
    244      39.7940      0.00000
    245      40.0055      0.00000
    246      40.2077      0.00000
    247      40.2691      0.00000
    248      40.4487      0.00000
    249      40.6861      0.00000
    250      40.7036      0.00000
    251      40.8475      0.00000
    252      41.0337      0.00000
    253      41.1128      0.00000
    254      41.2111      0.00000
    255      41.2633      0.00000
    256      41.3765      0.00000
    257      41.4582      0.00000
    258      41.5381      0.00000
    259      41.5883      0.00000
    260      41.6062      0.00000
    261      41.6151      0.00000
    262      41.6482      0.00000
    263      41.7020      0.00000
    264      41.7602      0.00000
    265      41.8272      0.00000
    266      41.8725      0.00000
    267      41.8924      0.00000
    268      41.9287      0.00000
    269      41.9500      0.00000
    270      41.9725      0.00000
    271      42.0347      0.00000
    272      42.0680      0.00000
    273      42.0814      0.00000
    274      42.0867      0.00000
    275      42.1368      0.00000
    276      42.1545      0.00000
    277      42.1950      0.00000
    278      42.2135      0.00000
    279      42.2285      0.00000
    280      42.2493      0.00000
    281      42.2894      0.00000
    282      42.3124      0.00000
    283      42.3601      0.00000
    284      42.4226      0.00000
    285      42.4375      0.00000
    286      42.5485      0.00000
    287      42.6277      0.00000
    288      42.6873      0.00000
    289      42.7502      0.00000
    290      42.8206      0.00000
    291      42.9042      0.00000
    292      42.9622      0.00000
    293      43.1019      0.00000
    294      43.2478      0.00000
    295      43.5554      0.00000
    296      43.6495      0.00000
    297      43.6963      0.00000
    298      43.7813      0.00000
    299      43.8659      0.00000
    300      44.1471      0.00000
    301      44.3624      0.00000
    302      44.4656      0.00000
    303      44.6904      0.00000
    304      44.9016      0.00000
    305      45.0621      0.00000
    306      45.2113      0.00000
    307      45.2695      0.00000
    308      45.4620      0.00000
    309      45.7110      0.00000
    310      45.8476      0.00000
    311      45.9132      0.00000
    312      45.9641      0.00000
    313      46.0980      0.00000
    314      46.3214      0.00000
    315      46.4379      0.00000
    316      46.6140      0.00000
    317      46.7572      0.00000
    318      46.8624      0.00000
    319      46.9273      0.00000
    320      46.9992      0.00000
    321      47.1531      0.00000
    322      47.2234      0.00000
    323      47.3414      0.00000
    324      47.4010      0.00000
    325      47.4225      0.00000
    326      47.5105      0.00000
    327      47.5601      0.00000
    328      47.6014      0.00000
    329      47.6726      0.00000
    330      47.6829      0.00000
    331      47.7579      0.00000
    332      47.9131      0.00000
    333      47.9468      0.00000
    334      48.0075      0.00000
    335      48.0350      0.00000
    336      48.2310      0.00000
    337      48.3713      0.00000
    338      48.3994      0.00000
    339      48.5524      0.00000
    340      48.7804      0.00000
    341      48.9975      0.00000
    342      49.1157      0.00000
    343      49.1920      0.00000
    344      49.4096      0.00000
    345      49.4982      0.00000
    346      49.6436      0.00000
    347      49.8374      0.00000
    348      50.0872      0.00000
    349      50.1350      0.00000
    350      50.2158      0.00000
    351      50.4364      0.00000
    352      50.6690      0.00000
    353      50.9809      0.00000
    354      51.0383      0.00000
    355      51.2835      0.00000
    356      51.3497      0.00000
    357      51.5299      0.00000
    358      51.5409      0.00000
    359      51.8820      0.00000
    360      51.9759      0.00000
    361      52.0747      0.00000
    362      52.2040      0.00000
    363      52.3071      0.00000
    364      52.4827      0.00000
    365      52.6248      0.00000
    366      52.7556      0.00000
    367      53.0366      0.00000
    368      53.1255      0.00000
    369      53.1418      0.00000
    370      53.3682      0.00000
    371      53.4707      0.00000
    372      53.6519      0.00000
    373      53.7035      0.00000
    374      53.8874      0.00000
    375      53.9424      0.00000
    376      54.0667      0.00000
    377      54.2857      0.00000
    378      54.3551      0.00000
    379      54.4408      0.00000
    380      54.6400      0.00000
    381      54.7170      0.00000
    382      54.9711      0.00000
    383      55.0056      0.00000
    384      55.0796      0.00000
    385      55.2328      0.00000
    386      55.4373      0.00000
    387      55.4930      0.00000
    388      55.7967      0.00000
    389      55.9015      0.00000
    390      55.9376      0.00000
    391      56.1098      0.00000
    392      56.2253      0.00000
    393      56.3522      0.00000
    394      56.5664      0.00000
    395      56.7266      0.00000
    396      56.8265      0.00000
    397      56.9798      0.00000
    398      56.9997      0.00000
    399      57.1930      0.00000
    400      57.4204      0.00000
    401      57.4640      0.00000
    402      57.5766      0.00000
    403      57.7232      0.00000
    404      57.7900      0.00000
    405      58.0128      0.00000
    406      58.1506      0.00000
    407      58.3411      0.00000
    408      58.4966      0.00000
    409      58.6681      0.00000
    410      58.7149      0.00000
    411      58.8422      0.00000
    412      58.9975      0.00000
    413      59.0947      0.00000
    414      59.1461      0.00000
    415      59.2569      0.00000
    416      59.3562      0.00000
    417      59.4849      0.00000
    418      59.7033      0.00000
    419      59.8555      0.00000
    420      59.9821      0.00000
    421      60.1194      0.00000
    422      60.3467      0.00000
    423      60.4120      0.00000
    424      60.6149      0.00000
    425      60.7649      0.00000
    426      60.8866      0.00000
    427      61.0742      0.00000
    428      61.1179      0.00000
    429      61.1905      0.00000
    430      61.3235      0.00000
    431      61.4745      0.00000
    432      61.6797      0.00000
    433      61.7592      0.00000
    434      61.7923      0.00000
    435      61.8725      0.00000
    436      62.0980      0.00000
    437      62.1192      0.00000
    438      62.3528      0.00000
    439      62.5784      0.00000
    440      62.6412      0.00000
    441      62.8155      0.00000
    442      62.9449      0.00000
    443      63.0709      0.00000
    444      63.3672      0.00000
    445      63.4585      0.00000
    446      63.5834      0.00000
    447      63.5939      0.00000
    448      63.7216      0.00000
    449      63.7959      0.00000
    450      63.9081      0.00000
    451      64.0441      0.00000
    452      64.1121      0.00000
    453      64.2452      0.00000
    454      64.3976      0.00000
    455      64.5005      0.00000
    456      64.6374      0.00000
    457      64.7261      0.00000
    458      64.8501      0.00000
    459      64.9132      0.00000
    460      64.9588      0.00000
    461      65.2035      0.00000
    462      65.4205      0.00000
    463      65.4599      0.00000
    464      65.6527      0.00000
    465      65.8672      0.00000
    466      65.9467      0.00000
    467      66.1568      0.00000
    468      66.2408      0.00000
    469      66.3345      0.00000
    470      66.4052      0.00000
    471      66.5217      0.00000
    472      66.8689      0.00000
    473      66.9768      0.00000
    474      67.2138      0.00000
    475      67.4496      0.00000
    476      67.6790      0.00000
    477      67.9110      0.00000
    478      68.0545      0.00000
    479      68.2034      0.00000
    480      68.6849      0.00000
    481      68.7192      0.00000
    482      69.0396      0.00000
    483      69.2803      0.00000
    484      69.3252      0.00000
    485      69.5366      0.00000
    486      69.7114      0.00000
    487      70.1123      0.00000
    488      70.2723      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
 -7.265   0.028   0.024  -0.027  -0.005  -7.490   0.027   0.023
  0.028  -7.228  -0.006  -0.024   0.017   0.027  -7.454  -0.006
  0.024  -0.006  -7.249   0.005   0.012   0.023  -0.006  -7.474
 -0.027  -0.024   0.005  -7.264   0.021  -0.027  -0.024   0.005
 -0.005   0.017   0.012   0.021  -7.268  -0.005   0.017   0.012
 -7.490   0.027   0.023  -0.027  -0.005  -7.704   0.027   0.023
  0.027  -7.454  -0.006  -0.024   0.017   0.027  -7.668  -0.006
  0.023  -0.006  -7.474   0.005   0.012   0.023  -0.006  -7.689
 -0.027  -0.024   0.005  -7.489   0.021  -0.027  -0.024   0.005
 -0.005   0.017   0.012   0.021  -7.493  -0.005   0.016   0.012
  0.019   0.014  -0.011  -0.021   0.012   0.019   0.014  -0.011
  0.037   0.028  -0.022  -0.044   0.023   0.038   0.028  -0.022
  0.004  -0.002  -0.001  -0.002   0.000   0.004  -0.002  -0.000
 -0.002   0.001  -0.002   0.004   0.002  -0.002   0.001  -0.002
  0.003  -0.002   0.001   0.002  -0.002   0.003  -0.002   0.001
  0.005  -0.003  -0.001  -0.003  -0.000   0.005  -0.003  -0.001
 -0.003   0.003  -0.002   0.005   0.003  -0.003   0.002  -0.002
  0.004  -0.003   0.001   0.002  -0.002   0.004  -0.003   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.290  -0.425  -0.226   0.081  -0.241  -3.312   0.551   0.278  -0.095   0.278  -0.202  -0.012  -0.032   0.014  -0.024   0.003
 -0.425   1.571  -0.050   0.212   0.137   0.539  -2.508   0.075  -0.293  -0.142   0.179  -0.011   0.007  -0.006   0.026  -0.000
 -0.226  -0.050   1.668  -0.372  -0.037   0.293   0.068  -2.402   0.488   0.164   0.108   0.002  -0.039  -0.017   0.034   0.003
  0.081   0.212  -0.372   1.987  -0.019  -0.090  -0.303   0.475  -3.062   0.102   0.261   0.011   0.011  -0.010   0.055   0.001
 -0.241   0.137  -0.037  -0.019   1.826   0.283  -0.144   0.160   0.110  -2.886  -0.003  -0.020  -0.059  -0.004  -0.043   0.005
 -3.312   0.539   0.293  -0.090   0.283   5.198  -0.531  -0.363  -0.078  -0.336   0.225   0.035   0.053  -0.027   0.003  -0.005
  0.551  -2.508   0.068  -0.303  -0.144  -0.531   4.465  -0.048   0.314   0.109  -0.173   0.033  -0.001   0.031  -0.040  -0.000
  0.278   0.075  -2.402   0.475   0.160  -0.363  -0.048   4.004  -0.623  -0.341  -0.171  -0.011   0.011  -0.028  -0.047  -0.000
 -0.095  -0.293   0.488  -3.062   0.110  -0.078   0.314  -0.623   5.016  -0.256  -0.251  -0.036  -0.034   0.008  -0.038   0.000
  0.278  -0.142   0.164   0.102  -2.886  -0.336   0.109  -0.341  -0.256   4.884   0.072   0.035   0.032  -0.016   0.061  -0.002
 -0.202   0.179   0.108   0.261  -0.003   0.225  -0.173  -0.171  -0.251   0.072   1.987  -0.080   0.008  -0.010   0.012  -0.000
 -0.012  -0.011   0.002   0.011  -0.020   0.035   0.033  -0.011  -0.036   0.035  -0.080   0.006   0.002   0.002  -0.002  -0.000
 -0.032   0.007  -0.039   0.011  -0.059   0.053  -0.001   0.011  -0.034   0.032   0.008   0.002   0.307  -0.006  -0.008  -0.034
  0.014  -0.006  -0.017  -0.010  -0.004  -0.027   0.031  -0.028   0.008  -0.016  -0.010   0.002  -0.006   0.248  -0.021   0.001
 -0.024   0.026   0.034   0.055  -0.043   0.003  -0.040  -0.047  -0.038   0.061   0.012  -0.002  -0.008  -0.021   0.321   0.002
  0.003  -0.000   0.003   0.001   0.005  -0.005  -0.000  -0.000   0.000  -0.002  -0.000  -0.000  -0.034   0.001   0.002   0.004
  0.000   0.000   0.002   0.001  -0.001   0.000  -0.003   0.002   0.000   0.003   0.002  -0.000   0.001  -0.028   0.001  -0.000
  0.002  -0.001  -0.005  -0.008   0.008  -0.001   0.002   0.007   0.008  -0.012  -0.001   0.000   0.002   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.270E+02 -.378E+02 -.486E+02   -.268E+02 0.381E+02 0.484E+02   0.257E+00 -.639E+00 0.770E+00   -.159E-02 -.228E-02 0.865E-02
   -.525E+02 0.660E+01 -.685E+01   0.526E+02 -.645E+01 0.598E+01   0.139E+01 0.262E+00 -.748E+00   -.138E-02 -.596E-02 0.422E-02
   -.275E+02 -.701E+01 0.359E+01   0.259E+02 0.694E+01 -.569E+01   0.627E+00 -.104E+01 0.278E-01   -.335E-02 0.253E-02 0.301E-02
   0.832E+02 -.326E+02 0.205E+02   -.845E+02 0.329E+02 -.213E+02   0.234E+00 0.506E+00 -.381E+00   0.488E-02 -.518E-02 -.237E-02
   -.956E+01 0.117E+03 -.113E+03   0.108E+02 -.119E+03 0.116E+03   0.685E-01 0.105E+01 -.748E+00   0.122E-01 0.810E-02 0.143E-01
   0.245E+02 -.101E+03 0.106E+03   -.245E+02 0.101E+03 -.106E+03   -.115E+01 -.268E+00 -.146E+00   0.124E-01 -.967E-02 -.188E-01
   -.129E+03 0.497E+01 -.185E+01   0.130E+03 -.207E+01 0.209E+01   -.150E+00 -.175E+01 -.624E+00   -.772E-02 0.750E-02 -.205E-02
   0.150E+03 0.491E+01 0.812E+02   -.152E+03 -.343E+01 -.842E+02   0.702E+00 -.511E+00 0.575E+00   0.717E-02 0.115E-01 -.892E-02
   0.211E+02 0.472E+02 -.408E+02   -.207E+02 -.464E+02 0.417E+02   -.106E+01 0.299E+00 -.867E+00   -.398E-02 0.616E-02 0.615E-02
   -.307E+02 0.366E+02 0.484E+02   0.308E+02 -.365E+02 -.490E+02   -.353E+00 -.174E+01 0.256E+00   0.201E-02 0.717E-03 -.801E-02
   0.538E+02 0.732E+01 -.962E+01   -.528E+02 -.697E+01 0.982E+01   -.133E+01 -.602E+00 -.358E+00   0.415E-02 -.385E-02 0.113E-02
   -.564E+02 -.514E+02 0.192E+02   0.557E+02 0.518E+02 -.181E+02   0.922E+00 0.891E+00 0.912E+00   -.675E-02 -.415E-02 -.867E-02
   -.226E+02 0.627E+02 0.276E+02   0.240E+02 -.629E+02 -.284E+02   0.627E+00 0.336E-01 0.767E+00   -.758E-02 0.483E-02 -.513E-02
   0.183E+01 -.427E+02 -.762E+02   -.153E+01 0.418E+02 0.772E+02   0.104E-01 0.616E+00 0.150E+01   0.475E-02 -.646E-02 0.807E-02
   0.296E+02 0.194E+02 -.390E+01   -.306E+02 -.196E+02 0.550E+01   0.180E+00 0.171E+01 -.103E+01   0.705E-02 0.749E-02 0.303E-03
   -.634E+02 -.319E+02 -.726E+01   0.640E+02 0.313E+02 0.634E+01   -.119E+01 -.570E+00 0.192E+01   -.841E-02 -.614E-02 0.673E-02
 -----------------------------------------------------------------------------------------------
   0.186E+00 0.176E+01 -.182E+01   0.142E-13 -.497E-13 -.302E-13   -.205E+00 -.175E+01 0.183E+01   0.139E-01 0.516E-02 -.146E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.21615      2.36343      0.99770         0.487049     -0.338662      0.563698
      4.98129      5.01185      1.94255         1.452906      0.400851     -1.609603
      5.41848      1.88115      1.75543        -1.028813     -1.102779     -2.061812
      1.78816      4.22710      5.40194        -1.086026      0.786943     -1.206123
      3.39253      6.28862      0.01901         1.336410     -1.305593      1.968510
      3.61731      3.12599      3.66330        -1.132015     -0.954980     -0.529701
      5.32692      1.40209      5.20924         1.315380      1.155966     -0.385028
      2.03893      1.18274      4.86909        -1.303269      0.983289     -2.374010
      0.52189      6.24216      0.17447        -0.601828      1.098169      0.080097
      4.24667      5.67007      4.21585        -0.255936     -1.718171     -0.328809
      1.99036      4.78978      2.15644        -0.330593     -0.252149     -0.150995
      6.41128      3.37781      3.47870         0.195886      1.342582      1.955764
      0.20027      0.24521      3.05276         2.065620     -0.171730     -0.043147
      3.43923      3.04288      0.15043         0.316773     -0.291842      2.549957
      3.06414      0.78370      2.32019        -0.806930      1.507320      0.570596
      5.61617      4.08866      6.14321        -0.629569     -1.132281      1.006150
 -----------------------------------------------------------------------------------
    total drift:                               -0.004955      0.006932      0.005548


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.81529819 eV

  energy  without entropy=     -175.82035729  energy(sigma->0) =     -175.81698456
 
 d Force =-0.8323563E-02[-0.190E-01, 0.233E-02]  d Energy =-0.7564136E-02-0.759E-03
 d Force =-0.2454952E+00[-0.370E+00,-0.121E+00]  d Ewald  =-0.2456053E+00 0.110E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.815298  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.876386 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= 2.005 BETA=-1.011
     LOOP+:  cpu time    3.49: real time    3.51


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.39: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.43

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.9146851E-02  (-0.1504668E-03)
 number of electron     111.9999975 magnetization 
 augmentation part       25.2147202 magnetization 

 Broyden mixing:
  rms(total) = 0.34866E-02    rms(broyden)= 0.29811E-02
  rms(prec ) = 0.38689E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.17791994
  -Hartree energ DENC   =      -981.09430912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02371707
  PAW double counting   =     15371.82126400   -14519.45242947
  entropy T*S    EENTRO =         0.00507167
  eigenvalues    EBANDS =      -256.21525640
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.80616585 eV

  energy without entropy =     -175.81123752  energy(sigma->0) =     -175.80785641


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.39: 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) :-0.5613367E-03  (-0.5948994E-03)
 number of electron     111.9999975 magnetization 
 augmentation part       25.2144493 magnetization 

 Broyden mixing:
  rms(total) = 0.27666E-02    rms(broyden)= 0.27417E-02
  rms(prec ) = 0.47566E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5855
  0.5855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.17791994
  -Hartree energ DENC   =      -981.10294465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02338240
  PAW double counting   =     15371.52479859   -14519.15505442
  entropy T*S    EENTRO =         0.00507055
  eigenvalues    EBANDS =      -256.20842538
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.80672719 eV

  energy without entropy =     -175.81179774  energy(sigma->0) =     -175.80841737


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.66

 eigenvalue-minimisations  :   882
 total energy-change (2. order) : 0.6504260E-05  (-0.1442329E-04)
 number of electron     111.9999975 magnetization 
 augmentation part       25.2144493 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.17791994
  -Hartree energ DENC   =      -981.10146071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02345519
  PAW double counting   =     15371.44439623   -14519.07450041
  entropy T*S    EENTRO =         0.00507066
  eigenvalues    EBANDS =      -256.20998178
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.80672068 eV

  energy without entropy =     -175.81179134  energy(sigma->0) =     -175.80841090


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




 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 -36.6362       2 -36.5846       3 -36.5568       4 -36.5157       5 -33.5742
       6 -34.1156       7 -33.9903       8 -33.6733       9 -34.9184      10 -34.1208
      11 -35.0217      12 -34.7268      13 -38.8856      14 -38.9676      15 -38.4518
      16 -38.3729
 
 
 
 E-fermi :   6.5889     XC(G=0): -12.6515     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7373      2.00000
      2     -24.6957      2.00000
      3     -24.5997      2.00000
      4     -24.4900      2.00000
      5     -24.4354      2.00000
      6     -24.3227      2.00000
      7     -24.2069      2.00000
      8     -24.1405      2.00000
      9     -23.9932      2.00000
     10     -23.9226      2.00000
     11     -23.8643      2.00000
     12     -23.3385      2.00000
     13      -1.3548      2.00000
     14       1.2616      2.00000
     15       1.3779      2.00000
     16       1.5345      2.00000
     17       1.6878      2.00000
     18       1.7899      2.00000
     19       1.9320      2.00000
     20       2.0862      2.00000
     21       2.1946      2.00000
     22       2.2995      2.00000
     23       2.3397      2.00000
     24       2.6244      2.00000
     25       2.6645      2.00000
     26       2.8140      2.00000
     27       2.9211      2.00000
     28       3.0318      2.00000
     29       3.2279      2.00000
     30       3.2447      2.00000
     31       3.4786      2.00000
     32       3.5686      2.00000
     33       3.6864      2.00000
     34       3.8300      2.00000
     35       3.8873      2.00000
     36       3.9465      2.00000
     37       4.0917      2.00000
     38       4.1442      2.00000
     39       4.2755      2.00000
     40       4.3406      2.00000
     41       4.3978      2.00000
     42       4.5186      2.00000
     43       4.7134      2.00000
     44       4.8292      2.00000
     45       4.9038      2.00000
     46       4.9317      2.00000
     47       5.0528      2.00000
     48       5.2472      2.00000
     49       5.3907      2.00000
     50       5.6206      2.00000
     51       5.6989      2.00000
     52       5.8427      2.00000
     53       5.8480      2.00000
     54       5.9710      2.00000
     55       6.2325      2.00000
     56       6.5163      2.00022
     57       6.8452     -0.00022
     58       6.9387     -0.00000
     59       7.1284     -0.00000
     60       7.2426     -0.00000
     61       7.3545     -0.00000
     62       7.4913     -0.00000
     63       7.5601     -0.00000
     64       7.7528     -0.00000
     65       7.8857     -0.00000
     66       7.9770     -0.00000
     67       8.0591     -0.00000
     68       8.2061     -0.00000
     69       8.2748     -0.00000
     70       8.3662     -0.00000
     71       8.5372     -0.00000
     72       8.6820     -0.00000
     73       8.7471     -0.00000
     74       8.8787     -0.00000
     75       9.0909      0.00000
     76       9.1380      0.00000
     77       9.3302      0.00000
     78       9.4426      0.00000
     79       9.5251      0.00000
     80       9.6677      0.00000
     81       9.8423      0.00000
     82       9.9363      0.00000
     83      10.0083      0.00000
     84      10.0472      0.00000
     85      10.2164      0.00000
     86      10.2646      0.00000
     87      10.3516      0.00000
     88      10.4728      0.00000
     89      10.6137      0.00000
     90      10.7333      0.00000
     91      10.8198      0.00000
     92      10.8937      0.00000
     93      11.0066      0.00000
     94      11.1138      0.00000
     95      11.2448      0.00000
     96      11.4629      0.00000
     97      11.5593      0.00000
     98      11.6787      0.00000
     99      11.8844      0.00000
    100      12.0601      0.00000
    101      12.1370      0.00000
    102      12.3460      0.00000
    103      12.6185      0.00000
    104      13.1478      0.00000
    105      13.8198      0.00000
    106      14.4321      0.00000
    107      14.8907      0.00000
    108      15.8201      0.00000
    109      16.1686      0.00000
    110      16.5456      0.00000
    111      16.7390      0.00000
    112      16.8741      0.00000
    113      17.0325      0.00000
    114      17.4655      0.00000
    115      17.6040      0.00000
    116      17.8995      0.00000
    117      18.0682      0.00000
    118      18.7038      0.00000
    119      19.0266      0.00000
    120      19.1829      0.00000
    121      19.3658      0.00000
    122      19.4446      0.00000
    123      19.8242      0.00000
    124      19.9831      0.00000
    125      20.0346      0.00000
    126      20.1100      0.00000
    127      20.3227      0.00000
    128      20.4104      0.00000
    129      20.7235      0.00000
    130      20.8129      0.00000
    131      20.9244      0.00000
    132      21.0317      0.00000
    133      21.3574      0.00000
    134      21.5826      0.00000
    135      21.7330      0.00000
    136      21.8837      0.00000
    137      22.1681      0.00000
    138      22.2151      0.00000
    139      22.4471      0.00000
    140      22.5805      0.00000
    141      22.7926      0.00000
    142      23.0792      0.00000
    143      23.1367      0.00000
    144      23.3762      0.00000
    145      23.4574      0.00000
    146      23.6213      0.00000
    147      23.8301      0.00000
    148      24.0005      0.00000
    149      24.0433      0.00000
    150      24.2861      0.00000
    151      24.5912      0.00000
    152      24.8261      0.00000
    153      24.9771      0.00000
    154      25.1444      0.00000
    155      25.3507      0.00000
    156      25.4852      0.00000
    157      25.5181      0.00000
    158      25.6917      0.00000
    159      26.0026      0.00000
    160      26.2551      0.00000
    161      26.4556      0.00000
    162      26.7816      0.00000
    163      26.9833      0.00000
    164      27.1264      0.00000
    165      27.1958      0.00000
    166      27.4477      0.00000
    167      27.8363      0.00000
    168      27.9669      0.00000
    169      28.1153      0.00000
    170      28.3450      0.00000
    171      28.4183      0.00000
    172      28.5993      0.00000
    173      28.7081      0.00000
    174      28.8865      0.00000
    175      29.0449      0.00000
    176      29.1115      0.00000
    177      29.2927      0.00000
    178      29.6442      0.00000
    179      29.8492      0.00000
    180      30.1638      0.00000
    181      30.3543      0.00000
    182      30.4683      0.00000
    183      30.6432      0.00000
    184      30.8582      0.00000
    185      31.1580      0.00000
    186      31.2890      0.00000
    187      31.4509      0.00000
    188      31.5727      0.00000
    189      31.9551      0.00000
    190      32.2660      0.00000
    191      32.3789      0.00000
    192      32.7169      0.00000
    193      32.8653      0.00000
    194      33.0393      0.00000
    195      33.1678      0.00000
    196      33.3542      0.00000
    197      33.4688      0.00000
    198      33.6137      0.00000
    199      33.7601      0.00000
    200      33.9191      0.00000
    201      34.0290      0.00000
    202      34.1109      0.00000
    203      34.2076      0.00000
    204      34.2351      0.00000
    205      34.2489      0.00000
    206      34.3423      0.00000
    207      34.4143      0.00000
    208      34.4539      0.00000
    209      34.5849      0.00000
    210      34.6844      0.00000
    211      34.7927      0.00000
    212      35.0366      0.00000
    213      35.2221      0.00000
    214      35.4613      0.00000
    215      35.8019      0.00000
    216      35.9807      0.00000
    217      36.0494      0.00000
    218      36.1029      0.00000
    219      36.3214      0.00000
    220      36.3320      0.00000
    221      36.5233      0.00000
    222      36.6866      0.00000
    223      36.7346      0.00000
    224      36.8312      0.00000
    225      37.1644      0.00000
    226      37.4114      0.00000
    227      37.6063      0.00000
    228      37.7722      0.00000
    229      37.8232      0.00000
    230      38.0017      0.00000
    231      38.1924      0.00000
    232      38.3187      0.00000
    233      38.4232      0.00000
    234      38.5390      0.00000
    235      38.7186      0.00000
    236      38.7354      0.00000
    237      38.8931      0.00000
    238      39.0085      0.00000
    239      39.1802      0.00000
    240      39.4529      0.00000
    241      39.4703      0.00000
    242      39.5746      0.00000
    243      39.6749      0.00000
    244      39.7941      0.00000
    245      40.0142      0.00000
    246      40.2283      0.00000
    247      40.2664      0.00000
    248      40.4475      0.00000
    249      40.6693      0.00000
    250      40.6968      0.00000
    251      40.8445      0.00000
    252      41.0249      0.00000
    253      41.0988      0.00000
    254      41.2001      0.00000
    255      41.2629      0.00000
    256      41.3821      0.00000
    257      41.4594      0.00000
    258      41.5405      0.00000
    259      41.5865      0.00000
    260      41.5966      0.00000
    261      41.6114      0.00000
    262      41.6447      0.00000
    263      41.7008      0.00000
    264      41.7589      0.00000
    265      41.8311      0.00000
    266      41.8748      0.00000
    267      41.8990      0.00000
    268      41.9365      0.00000
    269      41.9505      0.00000
    270      41.9769      0.00000
    271      42.0376      0.00000
    272      42.0733      0.00000
    273      42.0852      0.00000
    274      42.0903      0.00000
    275      42.1330      0.00000
    276      42.1602      0.00000
    277      42.1944      0.00000
    278      42.2089      0.00000
    279      42.2231      0.00000
    280      42.2504      0.00000
    281      42.2862      0.00000
    282      42.3125      0.00000
    283      42.3513      0.00000
    284      42.4215      0.00000
    285      42.4405      0.00000
    286      42.5375      0.00000
    287      42.6264      0.00000
    288      42.6860      0.00000
    289      42.7533      0.00000
    290      42.8201      0.00000
    291      42.8937      0.00000
    292      42.9724      0.00000
    293      43.1054      0.00000
    294      43.2454      0.00000
    295      43.5705      0.00000
    296      43.6526      0.00000
    297      43.6711      0.00000
    298      43.7677      0.00000
    299      43.8895      0.00000
    300      44.1701      0.00000
    301      44.3512      0.00000
    302      44.4583      0.00000
    303      44.6762      0.00000
    304      44.9272      0.00000
    305      45.0751      0.00000
    306      45.2107      0.00000
    307      45.2888      0.00000
    308      45.4369      0.00000
    309      45.7295      0.00000
    310      45.8594      0.00000
    311      45.9004      0.00000
    312      45.9636      0.00000
    313      46.1123      0.00000
    314      46.3173      0.00000
    315      46.4572      0.00000
    316      46.5987      0.00000
    317      46.7574      0.00000
    318      46.8740      0.00000
    319      46.9287      0.00000
    320      47.0106      0.00000
    321      47.1409      0.00000
    322      47.2281      0.00000
    323      47.3434      0.00000
    324      47.3961      0.00000
    325      47.4166      0.00000
    326      47.5111      0.00000
    327      47.5640      0.00000
    328      47.6030      0.00000
    329      47.6631      0.00000
    330      47.6821      0.00000
    331      47.7538      0.00000
    332      47.9155      0.00000
    333      47.9469      0.00000
    334      48.0156      0.00000
    335      48.0292      0.00000
    336      48.2247      0.00000
    337      48.3699      0.00000
    338      48.4001      0.00000
    339      48.5590      0.00000
    340      48.7681      0.00000
    341      48.9698      0.00000
    342      49.0878      0.00000
    343      49.2096      0.00000
    344      49.4120      0.00000
    345      49.5098      0.00000
    346      49.6183      0.00000
    347      49.8364      0.00000
    348      50.0883      0.00000
    349      50.1212      0.00000
    350      50.2173      0.00000
    351      50.4497      0.00000
    352      50.6738      0.00000
    353      50.9762      0.00000
    354      51.0680      0.00000
    355      51.2866      0.00000
    356      51.3363      0.00000
    357      51.5398      0.00000
    358      51.5515      0.00000
    359      51.8588      0.00000
    360      51.9697      0.00000
    361      52.0756      0.00000
    362      52.2044      0.00000
    363      52.3038      0.00000
    364      52.4666      0.00000
    365      52.6247      0.00000
    366      52.7546      0.00000
    367      53.0312      0.00000
    368      53.1378      0.00000
    369      53.1498      0.00000
    370      53.3781      0.00000
    371      53.4560      0.00000
    372      53.6194      0.00000
    373      53.7039      0.00000
    374      53.9061      0.00000
    375      53.9656      0.00000
    376      54.0538      0.00000
    377      54.2939      0.00000
    378      54.3595      0.00000
    379      54.4411      0.00000
    380      54.6320      0.00000
    381      54.7347      0.00000
    382      54.9955      0.00000
    383      55.0105      0.00000
    384      55.0569      0.00000
    385      55.2111      0.00000
    386      55.4246      0.00000
    387      55.4821      0.00000
    388      55.7868      0.00000
    389      55.8905      0.00000
    390      55.9479      0.00000
    391      56.1183      0.00000
    392      56.2551      0.00000
    393      56.3509      0.00000
    394      56.5624      0.00000
    395      56.7161      0.00000
    396      56.8330      0.00000
    397      56.9656      0.00000
    398      57.0027      0.00000
    399      57.1700      0.00000
    400      57.4327      0.00000
    401      57.4555      0.00000
    402      57.5643      0.00000
    403      57.7186      0.00000
    404      57.7996      0.00000
    405      58.0147      0.00000
    406      58.1295      0.00000
    407      58.3182      0.00000
    408      58.4695      0.00000
    409      58.6629      0.00000
    410      58.7120      0.00000
    411      58.8258      0.00000
    412      59.0061      0.00000
    413      59.0832      0.00000
    414      59.1569      0.00000
    415      59.2651      0.00000
    416      59.3513      0.00000
    417      59.4972      0.00000
    418      59.7206      0.00000
    419      59.8813      0.00000
    420      59.9737      0.00000
    421      60.1334      0.00000
    422      60.3381      0.00000
    423      60.4073      0.00000
    424      60.6258      0.00000
    425      60.7764      0.00000
    426      60.8814      0.00000
    427      61.0467      0.00000
    428      61.1059      0.00000
    429      61.1948      0.00000
    430      61.3159      0.00000
    431      61.4828      0.00000
    432      61.6843      0.00000
    433      61.7562      0.00000
    434      61.7905      0.00000
    435      61.8936      0.00000
    436      62.1052      0.00000
    437      62.1472      0.00000
    438      62.3471      0.00000
    439      62.5726      0.00000
    440      62.6376      0.00000
    441      62.8275      0.00000
    442      62.9700      0.00000
    443      63.0696      0.00000
    444      63.3550      0.00000
    445      63.4606      0.00000
    446      63.5952      0.00000
    447      63.6118      0.00000
    448      63.7176      0.00000
    449      63.8132      0.00000
    450      63.9165      0.00000
    451      64.0735      0.00000
    452      64.1133      0.00000
    453      64.2389      0.00000
    454      64.4088      0.00000
    455      64.4962      0.00000
    456      64.6216      0.00000
    457      64.7368      0.00000
    458      64.8353      0.00000
    459      64.9019      0.00000
    460      64.9709      0.00000
    461      65.1867      0.00000
    462      65.4086      0.00000
    463      65.4741      0.00000
    464      65.6404      0.00000
    465      65.8594      0.00000
    466      65.9577      0.00000
    467      66.1488      0.00000
    468      66.2455      0.00000
    469      66.3431      0.00000
    470      66.4142      0.00000
    471      66.5092      0.00000
    472      66.8727      0.00000
    473      66.9795      0.00000
    474      67.2274      0.00000
    475      67.4640      0.00000
    476      67.6585      0.00000
    477      67.9035      0.00000
    478      68.0713      0.00000
    479      68.1917      0.00000
    480      68.6580      0.00000
    481      68.7166      0.00000
    482      69.0259      0.00000
    483      69.2907      0.00000
    484      69.3406      0.00000
    485      69.5585      0.00000
    486      69.6630      0.00000
    487      69.9768      0.00000
    488      70.2705      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
 -7.265   0.028   0.024  -0.027  -0.005  -7.490   0.028   0.024
  0.028  -7.229  -0.006  -0.025   0.017   0.028  -7.454  -0.006
  0.024  -0.006  -7.249   0.005   0.012   0.024  -0.006  -7.474
 -0.027  -0.025   0.005  -7.264   0.021  -0.027  -0.025   0.005
 -0.005   0.017   0.012   0.021  -7.268  -0.005   0.016   0.011
 -7.490   0.028   0.024  -0.027  -0.005  -7.705   0.027   0.024
  0.028  -7.454  -0.006  -0.025   0.016   0.027  -7.669  -0.006
  0.024  -0.006  -7.474   0.005   0.011   0.024  -0.006  -7.689
 -0.027  -0.025   0.005  -7.489   0.021  -0.026  -0.024   0.005
 -0.005   0.016   0.011   0.021  -7.492  -0.005   0.016   0.011
  0.019   0.014  -0.010  -0.022   0.011   0.019   0.014  -0.011
  0.038   0.028  -0.021  -0.044   0.023   0.038   0.028  -0.022
  0.007  -0.004  -0.002  -0.002  -0.002   0.007  -0.004  -0.002
 -0.002   0.003  -0.004   0.007   0.002  -0.003   0.003  -0.004
  0.005  -0.002  -0.002  -0.001   0.003   0.005  -0.003  -0.001
  0.010  -0.006  -0.003  -0.003  -0.003   0.010  -0.006  -0.003
 -0.003   0.005  -0.006   0.010   0.002  -0.003   0.005  -0.006
  0.008  -0.003  -0.002  -0.002   0.004   0.008  -0.003  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.285  -0.417  -0.225   0.074  -0.239  -3.307   0.540   0.279  -0.083   0.273  -0.200  -0.013  -0.040   0.014  -0.028   0.003
 -0.417   1.574  -0.049   0.210   0.135   0.529  -2.514   0.074  -0.291  -0.143   0.185  -0.011   0.014  -0.011   0.025  -0.000
 -0.225  -0.049   1.680  -0.370  -0.027   0.294   0.067  -2.417   0.485   0.152   0.103   0.001  -0.035  -0.011   0.033   0.003
  0.074   0.210  -0.370   1.989  -0.026  -0.079  -0.300   0.472  -3.064   0.111   0.261   0.011   0.011  -0.019   0.056   0.001
 -0.239   0.135  -0.027  -0.026   1.824   0.278  -0.144   0.147   0.119  -2.884  -0.006  -0.020  -0.054  -0.004  -0.042   0.005
 -3.307   0.529   0.294  -0.079   0.278   5.191  -0.519  -0.365  -0.093  -0.329   0.222   0.036   0.062  -0.026   0.010  -0.004
  0.540  -2.514   0.067  -0.300  -0.144  -0.519   4.476  -0.049   0.311   0.111  -0.183   0.034  -0.011   0.039  -0.040  -0.000
  0.279   0.074  -2.417   0.472   0.147  -0.365  -0.049   4.023  -0.619  -0.327  -0.166  -0.010   0.008  -0.035  -0.046  -0.001
 -0.083  -0.291   0.485  -3.064   0.119  -0.093   0.311  -0.619   5.014  -0.266  -0.250  -0.036  -0.033   0.019  -0.040  -0.000
  0.273  -0.143   0.152   0.111  -2.884  -0.329   0.111  -0.327  -0.266   4.883   0.071   0.034   0.025  -0.013   0.061  -0.002
 -0.200   0.185   0.103   0.261  -0.006   0.222  -0.183  -0.166  -0.250   0.071   1.990  -0.081   0.014  -0.014   0.013  -0.001
 -0.013  -0.011   0.001   0.011  -0.020   0.036   0.034  -0.010  -0.036   0.034  -0.081   0.006   0.002   0.002  -0.002  -0.000
 -0.040   0.014  -0.035   0.011  -0.054   0.062  -0.011   0.008  -0.033   0.025   0.014   0.002   0.307  -0.007  -0.008  -0.034
  0.014  -0.011  -0.011  -0.019  -0.004  -0.026   0.039  -0.035   0.019  -0.013  -0.014   0.002  -0.007   0.248  -0.022   0.001
 -0.028   0.025   0.033   0.056  -0.042   0.010  -0.040  -0.046  -0.040   0.061   0.013  -0.002  -0.008  -0.022   0.322   0.002
  0.003  -0.000   0.003   0.001   0.005  -0.004  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.000   0.000   0.002   0.001  -0.000  -0.000  -0.003   0.002   0.001   0.002   0.002  -0.000   0.001  -0.028   0.001  -0.000
  0.002  -0.001  -0.004  -0.007   0.006   0.000   0.001   0.005   0.006  -0.008  -0.000   0.000   0.002   0.001  -0.033  -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 -.364E+02 -.503E+02   -.296E+02 0.366E+02 0.502E+02   0.305E+00 -.744E+00 0.848E+00   -.143E-02 0.141E-02 -.214E-02
   -.536E+02 0.850E+01 -.941E+01   0.537E+02 -.841E+01 0.874E+01   0.145E+01 0.219E+00 -.759E+00   0.276E-02 -.943E-03 -.240E-02
   -.289E+02 -.795E+01 0.318E+01   0.274E+02 0.789E+01 -.520E+01   0.571E+00 -.993E+00 0.123E-01   0.248E-02 0.166E-03 -.768E-03
   0.827E+02 -.346E+02 0.210E+02   -.840E+02 0.349E+02 -.219E+02   0.355E+00 0.581E+00 -.471E+00   -.321E-02 0.176E-02 -.155E-02
   -.837E+01 0.116E+03 -.112E+03   0.948E+01 -.119E+03 0.114E+03   0.616E-01 0.108E+01 -.734E+00   -.341E-02 -.213E-02 -.926E-02
   0.217E+02 -.101E+03 0.105E+03   -.215E+02 0.100E+03 -.105E+03   -.118E+01 -.240E+00 -.112E+00   -.176E-02 -.297E-02 0.102E-01
   -.129E+03 0.189E+01 -.375E+00   0.131E+03 0.123E+01 0.602E+00   -.149E+00 -.178E+01 -.601E+00   0.427E-02 0.191E-02 0.100E-02
   0.151E+03 0.621E+01 0.813E+02   -.153E+03 -.475E+01 -.844E+02   0.718E+00 -.519E+00 0.530E+00   -.328E-02 0.275E-03 0.142E-02
   0.206E+02 0.461E+02 -.407E+02   -.201E+02 -.452E+02 0.417E+02   -.102E+01 0.303E+00 -.827E+00   0.876E-03 -.158E-02 -.411E-02
   -.307E+02 0.379E+02 0.489E+02   0.308E+02 -.379E+02 -.495E+02   -.320E+00 -.177E+01 0.259E+00   -.408E-03 -.432E-03 0.473E-02
   0.549E+02 0.656E+01 -.993E+01   -.539E+02 -.623E+01 0.101E+02   -.136E+01 -.541E+00 -.405E+00   -.203E-02 -.686E-03 0.507E-03
   -.541E+02 -.513E+02 0.196E+02   0.533E+02 0.517E+02 -.186E+02   0.849E+00 0.897E+00 0.922E+00   0.258E-02 0.576E-03 0.428E-02
   -.230E+02 0.624E+02 0.279E+02   0.244E+02 -.626E+02 -.287E+02   0.612E+00 0.555E-01 0.746E+00   0.243E-02 0.529E-04 0.351E-02
   -.433E+00 -.423E+02 -.752E+02   0.926E+00 0.413E+02 0.763E+02   -.284E-01 0.597E+00 0.151E+01   -.135E-02 0.156E-02 -.539E-02
   0.304E+02 0.187E+02 -.523E+01   -.314E+02 -.189E+02 0.687E+01   0.141E+00 0.172E+01 -.962E+00   -.228E-02 0.123E-03 0.177E-02
   -.623E+02 -.295E+02 -.579E+01   0.628E+02 0.288E+02 0.483E+01   -.128E+01 -.560E+00 0.180E+01   0.302E-02 0.121E-02 -.432E-02
 -----------------------------------------------------------------------------------------------
   0.273E+00 0.170E+01 -.175E+01   -.213E-13 0.142E-13 -.693E-13   -.277E+00 -.169E+01 0.175E+01   -.747E-03 0.301E-03 -.257E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22346      2.36973      0.98908         0.301948     -0.534521      0.759859
      4.97733      5.02322      1.93681         1.536888      0.308708     -1.426436
      5.41461      1.87901      1.75455        -0.900851     -1.057704     -2.016139
      1.78396      4.21752      5.40953        -0.997682      0.950255     -1.391967
      3.39904      6.29083      0.02166         1.169801     -1.312227      1.953972
      3.60560      3.12892      3.65565        -1.019689     -1.000600     -0.463999
      5.32324      1.39630      5.20272         1.398092      1.337656     -0.373188
      2.04041      1.18505      4.87330        -1.300915      0.944986     -2.505981
      0.52224      6.23857      0.17032        -0.570386      1.143495      0.143383
      4.24070      5.66919      4.21884        -0.191033     -1.800691     -0.390989
      1.99292      4.78824      2.15407        -0.391029     -0.205417     -0.201030
      6.41644      3.37719      3.48147         0.063053      1.319931      1.902733
      0.20074      0.24356      3.05505         1.987956     -0.107083     -0.097256
      3.44091      3.04804      0.14868         0.463764     -0.351668      2.591149
      3.06033      0.77860      2.31849        -0.804609      1.567237      0.678544
      5.62193      4.09283      6.15275        -0.750721     -1.194112      0.837239
 -----------------------------------------------------------------------------------
    total drift:                               -0.005414      0.008244     -0.000108


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.80672068 eV

  energy  without entropy=     -175.81179134  energy(sigma->0) =     -175.80841090
 
 d Force =-0.8674813E-02[-0.193E-01, 0.190E-02]  d Energy =-0.8577503E-02-0.973E-04
 d Force = 0.3458744E-01[-0.908E-01, 0.160E+00]  d Ewald  = 0.3446057E-01 0.127E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.806721  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.867809 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.09
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
     LOOP+:  cpu time    3.54: real time    3.56


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.33: 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  :  1616
 total energy-change (2. order) : 0.8915335E-02  (-0.1048294E-03)
 number of electron     111.9999983 magnetization 
 augmentation part       25.2137688 magnetization 

 Broyden mixing:
  rms(total) = 0.48966E-02    rms(broyden)= 0.48658E-02
  rms(prec ) = 0.50207E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.49672449
  -Hartree energ DENC   =      -980.61058364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02287685
  PAW double counting   =     15367.34358547   -14514.98898028
  entropy T*S    EENTRO =         0.00507833
  eigenvalues    EBANDS =      -256.35844087
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.79781185 eV

  energy without entropy =     -175.80289018  energy(sigma->0) =     -175.79950463


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




----------------------------------------- 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    0.39: 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) :-0.3145395E-03  (-0.3657045E-03)
 number of electron     111.9999983 magnetization 
 augmentation part       25.2136754 magnetization 

 Broyden mixing:
  rms(total) = 0.31627E-02    rms(broyden)= 0.31596E-02
  rms(prec ) = 0.33545E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9299
  1.9299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.49672449
  -Hartree energ DENC   =      -980.60865971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02297511
  PAW double counting   =     15368.55503843   -14516.20014839
  entropy T*S    EENTRO =         0.00507731
  eigenvalues    EBANDS =      -256.36086490
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.79812639 eV

  energy without entropy =     -175.80320371  energy(sigma->0) =     -175.79981883


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.33: 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  :   821
 total energy-change (2. order) :-0.1723974E-06  (-0.9104389E-05)
 number of electron     111.9999983 magnetization 
 augmentation part       25.2136754 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6500.49672449
  -Hartree energ DENC   =      -980.61782624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02273215
  PAW double counting   =     15369.55900124   -14517.20407351
  entropy T*S    EENTRO =         0.00507813
  eigenvalues    EBANDS =      -256.35198002
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.79812657 eV

  energy without entropy =     -175.80320470  energy(sigma->0) =     -175.79981928


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




 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 -36.6378       2 -36.5801       3 -36.5650       4 -36.5128       5 -33.5736
       6 -34.1175       7 -33.9989       8 -33.6807       9 -34.9102      10 -34.1231
      11 -35.0050      12 -34.7531      13 -38.8910      14 -38.9664      15 -38.4474
      16 -38.3688
 
 
 
 E-fermi :   6.5853     XC(G=0): -12.6517     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7364      2.00000
      2     -24.6956      2.00000
      3     -24.6015      2.00000
      4     -24.4915      2.00000
      5     -24.4402      2.00000
      6     -24.3289      2.00000
      7     -24.2148      2.00000
      8     -24.1433      2.00000
      9     -23.9991      2.00000
     10     -23.9269      2.00000
     11     -23.8649      2.00000
     12     -23.3496      2.00000
     13      -1.3541      2.00000
     14       1.2575      2.00000
     15       1.3762      2.00000
     16       1.5384      2.00000
     17       1.6873      2.00000
     18       1.7926      2.00000
     19       1.9277      2.00000
     20       2.0917      2.00000
     21       2.1875      2.00000
     22       2.3093      2.00000
     23       2.3461      2.00000
     24       2.6225      2.00000
     25       2.6638      2.00000
     26       2.8078      2.00000
     27       2.9165      2.00000
     28       3.0222      2.00000
     29       3.2244      2.00000
     30       3.2436      2.00000
     31       3.4762      2.00000
     32       3.5732      2.00000
     33       3.6760      2.00000
     34       3.8302      2.00000
     35       3.8822      2.00000
     36       3.9540      2.00000
     37       4.0870      2.00000
     38       4.1568      2.00000
     39       4.2812      2.00000
     40       4.3358      2.00000
     41       4.4003      2.00000
     42       4.5144      2.00000
     43       4.7221      2.00000
     44       4.8306      2.00000
     45       4.9009      2.00000
     46       4.9336      2.00000
     47       5.0544      2.00000
     48       5.2382      2.00000
     49       5.3865      2.00000
     50       5.6228      2.00000
     51       5.7006      2.00000
     52       5.8480      2.00000
     53       5.8521      2.00000
     54       5.9695      2.00000
     55       6.2164      2.00000
     56       6.5127      2.00024
     57       6.8400     -0.00024
     58       6.9344     -0.00000
     59       7.1261     -0.00000
     60       7.2603     -0.00000
     61       7.3521     -0.00000
     62       7.4912     -0.00000
     63       7.5728     -0.00000
     64       7.7486     -0.00000
     65       7.8842     -0.00000
     66       7.9707     -0.00000
     67       8.0663     -0.00000
     68       8.2072     -0.00000
     69       8.2775     -0.00000
     70       8.3650     -0.00000
     71       8.5364     -0.00000
     72       8.6946     -0.00000
     73       8.7425     -0.00000
     74       8.8615     -0.00000
     75       9.0811      0.00000
     76       9.1348      0.00000
     77       9.3230      0.00000
     78       9.4431      0.00000
     79       9.5291      0.00000
     80       9.6769      0.00000
     81       9.8383      0.00000
     82       9.9389      0.00000
     83      10.0141      0.00000
     84      10.0558      0.00000
     85      10.2103      0.00000
     86      10.2655      0.00000
     87      10.3322      0.00000
     88      10.4788      0.00000
     89      10.6051      0.00000
     90      10.7360      0.00000
     91      10.8080      0.00000
     92      10.9019      0.00000
     93      11.0120      0.00000
     94      11.1231      0.00000
     95      11.2462      0.00000
     96      11.4708      0.00000
     97      11.5428      0.00000
     98      11.6772      0.00000
     99      11.8944      0.00000
    100      12.0564      0.00000
    101      12.1343      0.00000
    102      12.3438      0.00000
    103      12.6119      0.00000
    104      13.1457      0.00000
    105      13.8094      0.00000
    106      14.4318      0.00000
    107      14.9078      0.00000
    108      15.8300      0.00000
    109      16.1719      0.00000
    110      16.5477      0.00000
    111      16.7346      0.00000
    112      16.8838      0.00000
    113      17.0335      0.00000
    114      17.4682      0.00000
    115      17.6095      0.00000
    116      17.9045      0.00000
    117      18.0730      0.00000
    118      18.7051      0.00000
    119      19.0136      0.00000
    120      19.1739      0.00000
    121      19.3494      0.00000
    122      19.4489      0.00000
    123      19.8068      0.00000
    124      19.9986      0.00000
    125      20.0378      0.00000
    126      20.1194      0.00000
    127      20.2918      0.00000
    128      20.4086      0.00000
    129      20.7074      0.00000
    130      20.8179      0.00000
    131      20.9211      0.00000
    132      21.0092      0.00000
    133      21.3454      0.00000
    134      21.5904      0.00000
    135      21.7368      0.00000
    136      21.8809      0.00000
    137      22.1657      0.00000
    138      22.2051      0.00000
    139      22.4414      0.00000
    140      22.5989      0.00000
    141      22.8112      0.00000
    142      23.0692      0.00000
    143      23.1223      0.00000
    144      23.3702      0.00000
    145      23.4456      0.00000
    146      23.6446      0.00000
    147      23.8070      0.00000
    148      24.0037      0.00000
    149      24.0601      0.00000
    150      24.2982      0.00000
    151      24.5864      0.00000
    152      24.8277      0.00000
    153      25.0090      0.00000
    154      25.1296      0.00000
    155      25.3461      0.00000
    156      25.4951      0.00000
    157      25.5126      0.00000
    158      25.6914      0.00000
    159      26.0058      0.00000
    160      26.2509      0.00000
    161      26.4445      0.00000
    162      26.7913      0.00000
    163      26.9662      0.00000
    164      27.1234      0.00000
    165      27.1730      0.00000
    166      27.4633      0.00000
    167      27.8377      0.00000
    168      27.9560      0.00000
    169      28.1178      0.00000
    170      28.3559      0.00000
    171      28.4142      0.00000
    172      28.5965      0.00000
    173      28.7058      0.00000
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    271      42.0396      0.00000
    272      42.0770      0.00000
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    274      42.0980      0.00000
    275      42.1258      0.00000
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    334      48.0171      0.00000
    335      48.0398      0.00000
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    344      49.4137      0.00000
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    421      60.1513      0.00000
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    423      60.4043      0.00000
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    428      61.0917      0.00000
    429      61.2025      0.00000
    430      61.3075      0.00000
    431      61.4971      0.00000
    432      61.6817      0.00000
    433      61.7507      0.00000
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    436      62.1134      0.00000
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    440      62.6388      0.00000
    441      62.8347      0.00000
    442      62.9944      0.00000
    443      63.0701      0.00000
    444      63.3401      0.00000
    445      63.4490      0.00000
    446      63.6133      0.00000
    447      63.6273      0.00000
    448      63.7162      0.00000
    449      63.8309      0.00000
    450      63.9270      0.00000
    451      64.0994      0.00000
    452      64.1163      0.00000
    453      64.2377      0.00000
    454      64.4205      0.00000
    455      64.4962      0.00000
    456      64.6034      0.00000
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    458      64.8196      0.00000
    459      64.8859      0.00000
    460      64.9911      0.00000
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    467      66.1372      0.00000
    468      66.2438      0.00000
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    473      66.9830      0.00000
    474      67.2442      0.00000
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    476      67.6366      0.00000
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    478      68.0825      0.00000
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    480      68.6302      0.00000
    481      68.7222      0.00000
    482      69.0203      0.00000
    483      69.3192      0.00000
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    485      69.5826      0.00000
    486      69.6389      0.00000
    487      69.9135      0.00000
    488      70.3599      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   0.028   0.025  -0.027  -0.005  -7.490   0.028   0.024
  0.028  -7.230  -0.006  -0.025   0.017   0.028  -7.455  -0.006
  0.025  -0.006  -7.249   0.005   0.011   0.024  -0.006  -7.474
 -0.027  -0.025   0.005  -7.264   0.021  -0.026  -0.025   0.005
 -0.005   0.017   0.011   0.021  -7.267  -0.005   0.016   0.011
 -7.490   0.028   0.024  -0.026  -0.005  -7.705   0.027   0.024
  0.028  -7.455  -0.006  -0.025   0.016   0.027  -7.670  -0.006
  0.024  -0.006  -7.474   0.005   0.011   0.024  -0.006  -7.689
 -0.026  -0.025   0.005  -7.489   0.021  -0.026  -0.025   0.005
 -0.005   0.016   0.011   0.021  -7.492  -0.005   0.016   0.011
  0.019   0.014  -0.010  -0.022   0.011   0.019   0.014  -0.010
  0.038   0.028  -0.021  -0.044   0.022   0.039   0.028  -0.021
  0.011  -0.006  -0.003  -0.003  -0.003   0.011  -0.007  -0.003
 -0.003   0.005  -0.007   0.011   0.001  -0.003   0.005  -0.007
  0.007  -0.003  -0.004  -0.004   0.007   0.007  -0.003  -0.004
  0.015  -0.009  -0.005  -0.003  -0.005   0.015  -0.009  -0.005
 -0.003   0.008  -0.009   0.016   0.002  -0.003   0.008  -0.009
  0.011  -0.003  -0.006  -0.006   0.011   0.011  -0.003  -0.006
 total augmentation occupancy for first ion, spin component:           1
  2.282  -0.408  -0.225   0.066  -0.236  -3.304   0.529   0.281  -0.071   0.269  -0.197  -0.013  -0.047   0.013  -0.033   0.003
 -0.408   1.575  -0.047   0.208   0.134   0.519  -2.517   0.071  -0.289  -0.144   0.191  -0.011   0.020  -0.015   0.024  -0.001
 -0.225  -0.047   1.691  -0.368  -0.017   0.296   0.064  -2.431   0.482   0.139   0.099   0.001  -0.031  -0.004   0.033   0.003
  0.066   0.208  -0.368   1.991  -0.032  -0.067  -0.297   0.468  -3.067   0.119   0.259   0.011   0.010  -0.028   0.056   0.001
 -0.236   0.134  -0.017  -0.032   1.822   0.274  -0.144   0.134   0.127  -2.882  -0.009  -0.019  -0.049  -0.005  -0.041   0.005
 -3.304   0.519   0.296  -0.067   0.274   5.186  -0.506  -0.368  -0.108  -0.323   0.219   0.037   0.071  -0.024   0.016  -0.003
  0.529  -2.517   0.064  -0.297  -0.144  -0.506   4.483  -0.048   0.308   0.113  -0.193   0.034  -0.020   0.047  -0.039  -0.000
  0.281   0.071  -2.431   0.468   0.134  -0.368  -0.048   4.043  -0.614  -0.313  -0.161  -0.010   0.005  -0.042  -0.046  -0.001
 -0.071  -0.289   0.482  -3.067   0.127  -0.108   0.308  -0.614   5.013  -0.275  -0.248  -0.036  -0.031   0.030  -0.042  -0.000
  0.269  -0.144   0.139   0.119  -2.882  -0.323   0.113  -0.313  -0.275   4.881   0.069   0.033   0.018  -0.011   0.062  -0.002
 -0.197   0.191   0.099   0.259  -0.009   0.219  -0.193  -0.161  -0.248   0.069   1.994  -0.081   0.019  -0.018   0.015  -0.001
 -0.013  -0.011   0.001   0.011  -0.019   0.037   0.034  -0.010  -0.036   0.033  -0.081   0.006   0.002   0.002  -0.002  -0.000
 -0.047   0.020  -0.031   0.010  -0.049   0.071  -0.020   0.005  -0.031   0.018   0.019   0.002   0.308  -0.007  -0.008  -0.034
  0.013  -0.015  -0.004  -0.028  -0.005  -0.024   0.047  -0.042   0.030  -0.011  -0.018   0.002  -0.007   0.248  -0.022   0.001
 -0.033   0.024   0.033   0.056  -0.041   0.016  -0.039  -0.046  -0.042   0.062   0.015  -0.002  -0.008  -0.022   0.322   0.002
  0.003  -0.001   0.003   0.001   0.005  -0.003  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.001  -0.000   0.002   0.000   0.000  -0.001  -0.003   0.002   0.002   0.002   0.002  -0.000   0.001  -0.028   0.001  -0.000
  0.002  -0.000  -0.003  -0.006   0.004   0.001   0.001   0.004   0.004  -0.005   0.000   0.000   0.002   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.321E+02 -.349E+02 -.518E+02   -.324E+02 0.351E+02 0.519E+02   0.344E+00 -.847E+00 0.921E+00   0.125E-01 -.964E-02 -.151E-01
   -.547E+02 0.104E+02 -.122E+02   0.548E+02 -.104E+02 0.117E+02   0.150E+01 0.166E+00 -.757E+00   -.362E-02 0.116E-01 -.103E-01
   -.302E+02 -.893E+01 0.263E+01   0.290E+02 0.887E+01 -.457E+01   0.522E+00 -.941E+00 0.277E-02   -.512E-02 -.130E-01 -.110E-01
   0.820E+02 -.366E+02 0.214E+02   -.834E+02 0.370E+02 -.224E+02   0.474E+00 0.657E+00 -.556E+00   0.352E-02 0.552E-02 0.600E-02
   -.700E+01 0.116E+03 -.110E+03   0.793E+01 -.118E+03 0.112E+03   0.585E-01 0.109E+01 -.695E+00   -.133E-01 0.160E-01 -.183E-01
   0.188E+02 -.101E+03 0.104E+03   -.185E+02 0.998E+02 -.104E+03   -.121E+01 -.213E+00 -.785E-01   -.219E-01 -.183E-01 0.294E-01
   -.129E+03 -.101E+01 0.112E+01   0.131E+03 0.433E+01 -.925E+00   -.147E+00 -.180E+01 -.582E+00   0.102E-03 -.203E-01 0.161E-01
   0.151E+03 0.781E+01 0.809E+02   -.153E+03 -.640E+01 -.840E+02   0.725E+00 -.509E+00 0.467E+00   0.106E-02 -.132E-01 0.187E-01
   0.199E+02 0.449E+02 -.406E+02   -.195E+02 -.440E+02 0.416E+02   -.978E+00 0.305E+00 -.788E+00   0.564E-02 0.458E-02 -.107E-01
   -.307E+02 0.390E+02 0.492E+02   0.309E+02 -.391E+02 -.500E+02   -.281E+00 -.179E+01 0.260E+00   -.428E-02 0.121E-01 0.132E-01
   0.559E+02 0.577E+01 -.102E+02   -.550E+02 -.546E+01 0.104E+02   -.138E+01 -.475E+00 -.453E+00   0.880E-03 0.943E-02 -.491E-02
   -.516E+02 -.512E+02 0.200E+02   0.508E+02 0.516E+02 -.191E+02   0.773E+00 0.895E+00 0.927E+00   0.723E-02 -.247E-02 0.132E-01
   -.233E+02 0.621E+02 0.282E+02   0.246E+02 -.622E+02 -.291E+02   0.593E+00 0.796E-01 0.722E+00   0.110E-01 0.882E-03 0.120E-01
   -.260E+01 -.418E+02 -.740E+02   0.327E+01 0.408E+02 0.751E+02   -.698E-01 0.574E+00 0.150E+01   -.534E-02 -.607E-02 -.116E-01
   0.312E+02 0.181E+02 -.650E+01   -.321E+02 -.182E+02 0.818E+01   0.105E+00 0.173E+01 -.901E+00   -.883E-02 -.458E-02 -.534E-03
   -.611E+02 -.271E+02 -.433E+01   0.616E+02 0.264E+02 0.332E+01   -.137E+01 -.544E+00 0.168E+01   -.307E-03 0.419E-02 -.757E-02
 -----------------------------------------------------------------------------------------------
   0.356E+00 0.165E+01 -.169E+01   0.497E-13 -.355E-14 0.178E-14   -.343E+00 -.162E+01 0.167E+01   -.207E-01 -.234E-01 0.185E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23091      2.37583      0.98075         0.111241     -0.729913      0.952335
      4.97398      5.03473      1.93048         1.607270      0.211831     -1.219927
      5.41037      1.87644      1.75287        -0.764223     -1.007550     -1.947905
      1.77935      4.20830      5.41659        -0.897703      1.107072     -1.568461
      3.40606      6.29251      0.02513         0.980948     -1.307523      1.904223
      3.59343      3.13143      3.64779        -0.899240     -1.036606     -0.393498
      5.32014      1.39106      5.19603         1.467327      1.506933     -0.365531
      2.04135      1.18776      4.87646        -1.276628      0.892315     -2.599456
      0.52248      6.23522      0.16620        -0.530204      1.186912      0.202684
      4.23468      5.66793      4.22175        -0.120701     -1.871407     -0.450300
      1.99541      4.78665      2.15165        -0.456536     -0.156362     -0.249296
      6.42162      3.37684      3.48464        -0.065457      1.285004      1.836724
      0.20162      0.24189      3.05734         1.900720     -0.042350     -0.157659
      3.44269      3.05315      0.14747         0.598496     -0.406396      2.614995
      3.05634      0.77382      2.31694        -0.797631      1.620021      0.781307
      5.62754      4.09676      6.16249        -0.865094     -1.248260      0.661457
 -----------------------------------------------------------------------------------
    total drift:                               -0.007415      0.003720      0.001693


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.79812657 eV

  energy  without entropy=     -175.80320470  energy(sigma->0) =     -175.79981928
 
 d Force =-0.8698576E-02[-0.193E-01, 0.195E-02]  d Energy =-0.8594119E-02-0.104E-03
 d Force = 0.3189346E+00[ 0.192E+00, 0.446E+00]  d Ewald  = 0.3188045E+00 0.130E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.798127  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.859215 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= 1.998 BETA=-1.004
     LOOP+:  cpu time    3.45: real time    3.47


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.36: 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  :  1648
 total energy-change (2. order) : 0.8738813E-02  (-0.4639593E-04)
 number of electron     111.9999996 magnetization 
 augmentation part       25.2127626 magnetization 

 Broyden mixing:
  rms(total) = 0.47748E-02    rms(broyden)= 0.47716E-02
  rms(prec ) = 0.52957E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6501.09693358
  -Hartree energ DENC   =      -979.82375228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02457287
  PAW double counting   =     15368.83706326   -14516.50213507
  entropy T*S    EENTRO =         0.00507780
  eigenvalues    EBANDS =      -256.51526531
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.78938758 eV

  energy without entropy =     -175.79446538  energy(sigma->0) =     -175.79108018


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1981953E-03  (-0.2495480E-03)
 number of electron     111.9999996 magnetization 
 augmentation part       25.2130593 magnetization 

 Broyden mixing:
  rms(total) = 0.31967E-02    rms(broyden)= 0.31951E-02
  rms(prec ) = 0.44264E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3978
  1.3978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6501.09693358
  -Hartree energ DENC   =      -979.83586336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02393747
  PAW double counting   =     15367.86023716   -14515.52410955
  entropy T*S    EENTRO =         0.00507893
  eigenvalues    EBANDS =      -256.50518838
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.78958578 eV

  energy without entropy =     -175.79466471  energy(sigma->0) =     -175.79127875


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




----------------------------------------- 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    0.62

 eigenvalue-minimisations  :   786
 total energy-change (2. order) : 0.3210273E-05  (-0.5910811E-05)
 number of electron     111.9999996 magnetization 
 augmentation part       25.2130593 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6501.09693358
  -Hartree energ DENC   =      -979.82678076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02438942
  PAW double counting   =     15367.39873991   -14515.06313709
  entropy T*S    EENTRO =         0.00507797
  eigenvalues    EBANDS =      -256.51329006
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.78958256 eV

  energy without entropy =     -175.79466054  energy(sigma->0) =     -175.79127522


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




 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 -36.6380       2 -36.5718       3 -36.5715       4 -36.5104       5 -33.5756
       6 -34.1170       7 -34.0099       8 -33.6907       9 -34.9043      10 -34.1264
      11 -34.9874      12 -34.7774      13 -38.8962      14 -38.9672      15 -38.4434
      16 -38.3647
 
 
 
 E-fermi :   6.5806     XC(G=0): -12.6519     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7341      2.00000
      2     -24.6958      2.00000
      3     -24.6037      2.00000
      4     -24.4917      2.00000
      5     -24.4439      2.00000
      6     -24.3367      2.00000
      7     -24.2227      2.00000
      8     -24.1475      2.00000
      9     -24.0070      2.00000
     10     -23.9327      2.00000
     11     -23.8686      2.00000
     12     -23.3664      2.00000
     13      -1.3534      2.00000
     14       1.2530      2.00000
     15       1.3741      2.00000
     16       1.5414      2.00000
     17       1.6869      2.00000
     18       1.7951      2.00000
     19       1.9226      2.00000
     20       2.0976      2.00000
     21       2.1804      2.00000
     22       2.3194      2.00000
     23       2.3526      2.00000
     24       2.6208      2.00000
     25       2.6634      2.00000
     26       2.8013      2.00000
     27       2.9114      2.00000
     28       3.0142      2.00000
     29       3.2210      2.00000
     30       3.2437      2.00000
     31       3.4738      2.00000
     32       3.5771      2.00000
     33       3.6661      2.00000
     34       3.8293      2.00000
     35       3.8768      2.00000
     36       3.9628      2.00000
     37       4.0814      2.00000
     38       4.1693      2.00000
     39       4.2861      2.00000
     40       4.3308      2.00000
     41       4.4049      2.00000
     42       4.5113      2.00000
     43       4.7306      2.00000
     44       4.8307      2.00000
     45       4.8986      2.00000
     46       4.9381      2.00000
     47       5.0559      2.00000
     48       5.2283      2.00000
     49       5.3840      2.00000
     50       5.6238      2.00000
     51       5.7043      2.00000
     52       5.8527      2.00000
     53       5.8563      2.00000
     54       5.9678      2.00000
     55       6.1995      2.00000
     56       6.5080      2.00024
     57       6.8354     -0.00024
     58       6.9288     -0.00000
     59       7.1235     -0.00000
     60       7.2774     -0.00000
     61       7.3502     -0.00000
     62       7.4905     -0.00000
     63       7.5869     -0.00000
     64       7.7434     -0.00000
     65       7.8808     -0.00000
     66       7.9673     -0.00000
     67       8.0722     -0.00000
     68       8.2051     -0.00000
     69       8.2839     -0.00000
     70       8.3629     -0.00000
     71       8.5355     -0.00000
     72       8.7091     -0.00000
     73       8.7370     -0.00000
     74       8.8449     -0.00000
     75       9.0654      0.00000
     76       9.1361      0.00000
     77       9.3171      0.00000
     78       9.4435      0.00000
     79       9.5328      0.00000
     80       9.6859      0.00000
     81       9.8348      0.00000
     82       9.9398      0.00000
     83      10.0211      0.00000
     84      10.0659      0.00000
     85      10.2039      0.00000
     86      10.2644      0.00000
     87      10.3150      0.00000
     88      10.4818      0.00000
     89      10.6009      0.00000
     90      10.7354      0.00000
     91      10.7970      0.00000
     92      10.9118      0.00000
     93      11.0173      0.00000
     94      11.1343      0.00000
     95      11.2483      0.00000
     96      11.4779      0.00000
     97      11.5270      0.00000
     98      11.6739      0.00000
     99      11.9022      0.00000
    100      12.0536      0.00000
    101      12.1303      0.00000
    102      12.3416      0.00000
    103      12.6052      0.00000
    104      13.1421      0.00000
    105      13.7982      0.00000
    106      14.4344      0.00000
    107      14.9261      0.00000
    108      15.8418      0.00000
    109      16.1765      0.00000
    110      16.5495      0.00000
    111      16.7313      0.00000
    112      16.8929      0.00000
    113      17.0331      0.00000
    114      17.4713      0.00000
    115      17.6136      0.00000
    116      17.9075      0.00000
    117      18.0781      0.00000
    118      18.7059      0.00000
    119      18.9987      0.00000
    120      19.1605      0.00000
    121      19.3315      0.00000
    122      19.4564      0.00000
    123      19.7881      0.00000
    124      20.0150      0.00000
    125      20.0414      0.00000
    126      20.1265      0.00000
    127      20.2630      0.00000
    128      20.4072      0.00000
    129      20.6900      0.00000
    130      20.8221      0.00000
    131      20.9162      0.00000
    132      20.9890      0.00000
    133      21.3322      0.00000
    134      21.6005      0.00000
    135      21.7411      0.00000
    136      21.8807      0.00000
    137      22.1595      0.00000
    138      22.1955      0.00000
    139      22.4356      0.00000
    140      22.6210      0.00000
    141      22.8305      0.00000
    142      23.0530      0.00000
    143      23.1134      0.00000
    144      23.3646      0.00000
    145      23.4372      0.00000
    146      23.6699      0.00000
    147      23.7869      0.00000
    148      23.9987      0.00000
    149      24.0856      0.00000
    150      24.3093      0.00000
    151      24.5803      0.00000
    152      24.8292      0.00000
    153      25.0371      0.00000
    154      25.1130      0.00000
    155      25.3410      0.00000
    156      25.4913      0.00000
    157      25.5218      0.00000
    158      25.6944      0.00000
    159      26.0109      0.00000
    160      26.2444      0.00000
    161      26.4289      0.00000
    162      26.8024      0.00000
    163      26.9512      0.00000
    164      27.1139      0.00000
    165      27.1504      0.00000
    166      27.4801      0.00000
    167      27.8347      0.00000
    168      27.9452      0.00000
    169      28.1208      0.00000
    170      28.3635      0.00000
    171      28.4088      0.00000
    172      28.5919      0.00000
    173      28.7079      0.00000
    174      28.9096      0.00000
    175      29.0619      0.00000
    176      29.1505      0.00000
    177      29.3060      0.00000
    178      29.6095      0.00000
    179      29.8312      0.00000
    180      30.2271      0.00000
    181      30.3784      0.00000
    182      30.4901      0.00000
    183      30.6590      0.00000
    184      30.8396      0.00000
    185      31.1707      0.00000
    186      31.2544      0.00000
    187      31.4762      0.00000
    188      31.5865      0.00000
    189      31.9706      0.00000
    190      32.3045      0.00000
    191      32.3685      0.00000
    192      32.7208      0.00000
    193      32.8323      0.00000
    194      33.0557      0.00000
    195      33.1381      0.00000
    196      33.3364      0.00000
    197      33.4975      0.00000
    198      33.6054      0.00000
    199      33.7406      0.00000
    200      33.9012      0.00000
    201      34.0272      0.00000
    202      34.1012      0.00000
    203      34.2136      0.00000
    204      34.2260      0.00000
    205      34.2728      0.00000
    206      34.3407      0.00000
    207      34.4287      0.00000
    208      34.4535      0.00000
    209      34.6161      0.00000
    210      34.6882      0.00000
    211      34.7462      0.00000
    212      35.0143      0.00000
    213      35.2789      0.00000
    214      35.4697      0.00000
    215      35.8016      0.00000
    216      35.9714      0.00000
    217      36.0644      0.00000
    218      36.1008      0.00000
    219      36.2882      0.00000
    220      36.3518      0.00000
    221      36.5120      0.00000
    222      36.6937      0.00000
    223      36.7275      0.00000
    224      36.7621      0.00000
    225      37.2059      0.00000
    226      37.3879      0.00000
    227      37.5733      0.00000
    228      37.7917      0.00000
    229      37.8213      0.00000
    230      37.9770      0.00000
    231      38.1958      0.00000
    232      38.3207      0.00000
    233      38.4156      0.00000
    234      38.5710      0.00000
    235      38.7248      0.00000
    236      38.7347      0.00000
    237      38.8766      0.00000
    238      39.0035      0.00000
    239      39.1740      0.00000
    240      39.4398      0.00000
    241      39.5018      0.00000
    242      39.5668      0.00000
    243      39.6648      0.00000
    244      39.7971      0.00000
    245      40.0247      0.00000
    246      40.2256      0.00000
    247      40.2947      0.00000
    248      40.4435      0.00000
    249      40.6318      0.00000
    250      40.6690      0.00000
    251      40.8308      0.00000
    252      41.0281      0.00000
    253      41.0746      0.00000
    254      41.1748      0.00000
    255      41.2724      0.00000
    256      41.3921      0.00000
    257      41.4657      0.00000
    258      41.5416      0.00000
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    260      41.5916      0.00000
    261      41.6083      0.00000
    262      41.6377      0.00000
    263      41.6973      0.00000
    264      41.7535      0.00000
    265      41.8372      0.00000
    266      41.8743      0.00000
    267      41.9135      0.00000
    268      41.9371      0.00000
    269      41.9663      0.00000
    270      41.9838      0.00000
    271      42.0410      0.00000
    272      42.0788      0.00000
    273      42.0908      0.00000
    274      42.1036      0.00000
    275      42.1180      0.00000
    276      42.1702      0.00000
    277      42.1903      0.00000
    278      42.1984      0.00000
    279      42.2149      0.00000
    280      42.2473      0.00000
    281      42.2774      0.00000
    282      42.3141      0.00000
    283      42.3305      0.00000
    284      42.4222      0.00000
    285      42.4424      0.00000
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    291      42.8744      0.00000
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    300      44.2226      0.00000
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    308      45.4090      0.00000
    309      45.7092      0.00000
    310      45.8779      0.00000
    311      45.9121      0.00000
    312      45.9887      0.00000
    313      46.1402      0.00000
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    315      46.5001      0.00000
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    319      46.9341      0.00000
    320      47.0378      0.00000
    321      47.1141      0.00000
    322      47.2452      0.00000
    323      47.3410      0.00000
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    327      47.5698      0.00000
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    336      48.2177      0.00000
    337      48.3679      0.00000
    338      48.3916      0.00000
    339      48.5766      0.00000
    340      48.7356      0.00000
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    417      59.5351      0.00000
    418      59.7543      0.00000
    419      59.9240      0.00000
    420      59.9538      0.00000
    421      60.1714      0.00000
    422      60.3293      0.00000
    423      60.4031      0.00000
    424      60.6424      0.00000
    425      60.7943      0.00000
    426      60.8687      0.00000
    427      60.9869      0.00000
    428      61.0763      0.00000
    429      61.2138      0.00000
    430      61.2992      0.00000
    431      61.5117      0.00000
    432      61.6759      0.00000
    433      61.7470      0.00000
    434      61.8005      0.00000
    435      61.9436      0.00000
    436      62.1224      0.00000
    437      62.2040      0.00000
    438      62.3348      0.00000
    439      62.5424      0.00000
    440      62.6468      0.00000
    441      62.8368      0.00000
    442      63.0153      0.00000
    443      63.0730      0.00000
    444      63.3249      0.00000
    445      63.4297      0.00000
    446      63.6324      0.00000
    447      63.6395      0.00000
    448      63.7182      0.00000
    449      63.8459      0.00000
    450      63.9401      0.00000
    451      64.1143      0.00000
    452      64.1287      0.00000
    453      64.2446      0.00000
    454      64.4333      0.00000
    455      64.5011      0.00000
    456      64.5852      0.00000
    457      64.7529      0.00000
    458      64.8053      0.00000
    459      64.8726      0.00000
    460      65.0132      0.00000
    461      65.1540      0.00000
    462      65.3778      0.00000
    463      65.4944      0.00000
    464      65.6161      0.00000
    465      65.8392      0.00000
    466      65.9939      0.00000
    467      66.1216      0.00000
    468      66.2350      0.00000
    469      66.3563      0.00000
    470      66.4252      0.00000
    471      66.5187      0.00000
    472      66.8739      0.00000
    473      66.9875      0.00000
    474      67.2643      0.00000
    475      67.4820      0.00000
    476      67.6146      0.00000
    477      67.8735      0.00000
    478      68.0867      0.00000
    479      68.1985      0.00000
    480      68.6029      0.00000
    481      68.7262      0.00000
    482      68.9899      0.00000
    483      69.3106      0.00000
    484      69.5264      0.00000
    485      69.6397      0.00000
    486      69.6526      0.00000
    487      69.8867      0.00000
    488      70.4100      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   0.028   0.025  -0.026  -0.005  -7.490   0.028   0.025
  0.028  -7.230  -0.006  -0.025   0.016   0.028  -7.455  -0.006
  0.025  -0.006  -7.249   0.005   0.011   0.025  -0.006  -7.474
 -0.026  -0.025   0.005  -7.264   0.021  -0.026  -0.025   0.005
 -0.005   0.016   0.011   0.021  -7.267  -0.005   0.016   0.011
 -7.490   0.028   0.025  -0.026  -0.005  -7.705   0.028   0.024
  0.028  -7.455  -0.006  -0.025   0.016   0.028  -7.670  -0.006
  0.025  -0.006  -7.474   0.005   0.011   0.024  -0.006  -7.689
 -0.026  -0.025   0.005  -7.489   0.021  -0.026  -0.025   0.005
 -0.005   0.016   0.011   0.021  -7.491  -0.005   0.016   0.010
  0.019   0.014  -0.010  -0.022   0.011   0.020   0.014  -0.010
  0.039   0.028  -0.020  -0.044   0.022   0.039   0.027  -0.021
  0.015  -0.009  -0.004  -0.003  -0.005   0.015  -0.009  -0.004
 -0.003   0.007  -0.009   0.015   0.001  -0.003   0.007  -0.009
  0.010  -0.003  -0.007  -0.007   0.012   0.010  -0.003  -0.007
  0.020  -0.012  -0.006  -0.003  -0.008   0.020  -0.012  -0.006
 -0.003   0.011  -0.012   0.021   0.001  -0.003   0.011  -0.012
  0.014  -0.003  -0.009  -0.010   0.017   0.014  -0.003  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.280  -0.398  -0.224   0.058  -0.234  -3.303   0.517   0.282  -0.060   0.264  -0.195  -0.014  -0.054   0.012  -0.037   0.002
 -0.398   1.574  -0.044   0.206   0.134   0.508  -2.518   0.069  -0.288  -0.145   0.197  -0.011   0.026  -0.020   0.023  -0.001
 -0.224  -0.044   1.704  -0.366  -0.007   0.298   0.061  -2.447   0.478   0.126   0.095   0.001  -0.026   0.002   0.032   0.003
  0.058   0.206  -0.366   1.995  -0.037  -0.055  -0.295   0.464  -3.070   0.126   0.257   0.011   0.009  -0.037   0.057   0.001
 -0.234   0.134  -0.007  -0.037   1.821   0.269  -0.145   0.121   0.134  -2.880  -0.013  -0.019  -0.045  -0.005  -0.040   0.005
 -3.303   0.508   0.298  -0.055   0.269   5.184  -0.493  -0.371  -0.122  -0.316   0.216   0.037   0.079  -0.023   0.022  -0.002
  0.517  -2.518   0.061  -0.295  -0.145  -0.493   4.488  -0.048   0.305   0.116  -0.202   0.034  -0.028   0.054  -0.038  -0.000
  0.282   0.069  -2.447   0.464   0.121  -0.371  -0.048   4.065  -0.608  -0.299  -0.157  -0.010   0.002  -0.049  -0.046  -0.001
 -0.060  -0.288   0.478  -3.070   0.134  -0.122   0.305  -0.608   5.014  -0.281  -0.245  -0.036  -0.030   0.041  -0.044  -0.001
  0.264  -0.145   0.126   0.126  -2.880  -0.316   0.116  -0.299  -0.281   4.880   0.068   0.033   0.011  -0.009   0.063  -0.002
 -0.195   0.197   0.095   0.257  -0.013   0.216  -0.202  -0.157  -0.245   0.068   1.998  -0.082   0.025  -0.022   0.016  -0.001
 -0.014  -0.011   0.001   0.011  -0.019   0.037   0.034  -0.010  -0.036   0.033  -0.082   0.006   0.001   0.002  -0.002  -0.000
 -0.054   0.026  -0.026   0.009  -0.045   0.079  -0.028   0.002  -0.030   0.011   0.025   0.001   0.308  -0.008  -0.009  -0.034
  0.012  -0.020   0.002  -0.037  -0.005  -0.023   0.054  -0.049   0.041  -0.009  -0.022   0.002  -0.008   0.248  -0.023   0.001
 -0.037   0.023   0.032   0.057  -0.040   0.022  -0.038  -0.046  -0.044   0.063   0.016  -0.002  -0.009  -0.023   0.323   0.002
  0.002  -0.001   0.003   0.001   0.005  -0.002  -0.000  -0.001  -0.001  -0.002  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.001  -0.000   0.001   0.000   0.000  -0.001  -0.003   0.002   0.003   0.001   0.002  -0.000   0.001  -0.028   0.001  -0.000
  0.001  -0.000  -0.002  -0.005   0.002   0.002   0.001   0.002   0.002  -0.002   0.001   0.000   0.002   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.346E+02 -.335E+02 -.533E+02   -.351E+02 0.335E+02 0.535E+02   0.373E+00 -.945E+00 0.989E+00   0.248E-03 0.141E-04 0.138E-01
   -.558E+02 0.124E+02 -.151E+02   0.559E+02 -.124E+02 0.148E+02   0.155E+01 0.101E+00 -.744E+00   -.595E-02 -.527E-02 0.529E-02
   -.316E+02 -.997E+01 0.192E+01   0.305E+02 0.990E+01 -.378E+01   0.478E+00 -.886E+00 0.399E-03   -.489E-02 0.516E-02 0.386E-02
   0.813E+02 -.386E+02 0.217E+02   -.826E+02 0.391E+02 -.228E+02   0.591E+00 0.732E+00 -.636E+00   0.769E-02 -.905E-02 0.193E-02
   -.552E+01 0.115E+03 -.107E+03   0.621E+01 -.117E+03 0.109E+03   0.627E-01 0.110E+01 -.631E+00   0.153E-01 0.157E-02 0.381E-01
   0.157E+02 -.100E+03 0.103E+03   -.152E+02 0.996E+02 -.103E+03   -.123E+01 -.186E+00 -.474E-01   0.105E-01 -.970E-03 -.359E-01
   -.129E+03 -.376E+01 0.267E+01   0.131E+03 0.721E+01 -.246E+01   -.141E+00 -.180E+01 -.562E+00   -.104E-01 0.124E-01 -.155E-02
   0.151E+03 0.965E+01 0.801E+02   -.153E+03 -.836E+01 -.831E+02   0.725E+00 -.480E+00 0.387E+00   0.111E-01 0.168E-01 -.834E-02
   0.192E+02 0.438E+02 -.404E+02   -.187E+02 -.429E+02 0.414E+02   -.933E+00 0.305E+00 -.750E+00   -.426E-02 0.493E-02 0.145E-01
   -.306E+02 0.402E+02 0.496E+02   0.308E+02 -.403E+02 -.503E+02   -.236E+00 -.181E+01 0.258E+00   0.130E-02 -.378E-02 -.160E-01
   0.569E+02 0.499E+01 -.104E+02   -.560E+02 -.468E+01 0.106E+02   -.141E+01 -.407E+00 -.503E+00   0.603E-02 -.623E-02 -.546E-03
   -.491E+02 -.512E+02 0.206E+02   0.482E+02 0.515E+02 -.197E+02   0.693E+00 0.884E+00 0.924E+00   -.783E-02 -.255E-02 -.172E-01
   -.234E+02 0.619E+02 0.285E+02   0.246E+02 -.620E+02 -.294E+02   0.567E+00 0.106E+00 0.691E+00   -.858E-02 0.283E-02 -.163E-01
   -.465E+01 -.412E+02 -.726E+02   0.548E+01 0.402E+02 0.737E+02   -.114E+00 0.548E+00 0.149E+01   0.335E-02 -.431E-02 0.189E-01
   0.319E+02 0.175E+02 -.770E+01   -.328E+02 -.176E+02 0.943E+01   0.721E-01 0.174E+01 -.842E+00   0.912E-02 0.778E-02 -.495E-02
   -.599E+02 -.248E+02 -.291E+01   0.604E+02 0.241E+02 0.181E+01   -.145E+01 -.521E+00 0.156E+01   -.915E-02 -.639E-02 0.161E-01
 -----------------------------------------------------------------------------------------------
   0.385E+00 0.152E+01 -.160E+01   0.497E-13 0.249E-13 0.382E-13   -.405E+00 -.153E+01 0.159E+01   0.136E-01 0.129E-01 0.118E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23842      2.38165      0.97278        -0.080337     -0.924051      1.137180
      4.97128      5.04635      1.92364         1.664550      0.111973     -0.993873
      5.40582      1.87346      1.75040        -0.624813     -0.956402     -1.860462
      1.77437      4.19951      5.42302        -0.785360      1.255637     -1.730976
      3.41351      6.29363      0.02941         0.776232     -1.283152      1.816205
      3.58085      3.13350      3.63974        -0.769909     -1.064547     -0.320395
      5.31765      1.38644      5.18918         1.523020      1.657668     -0.355639
      2.04176      1.19084      4.87855        -1.230305      0.825142     -2.655234
      0.52260      6.23211      0.16211        -0.481349      1.231313      0.254106
      4.22862      5.66627      4.22457        -0.045887     -1.922924     -0.502713
      1.99780      4.78503      2.14917        -0.527359     -0.099596     -0.296500
      6.42680      3.37677      3.48822        -0.187544      1.238335      1.762830
      0.20290      0.24020      3.05959         1.806281      0.022971     -0.222958
      3.44460      3.05818      0.14680         0.716770     -0.456596      2.617837
      3.05218      0.76937      2.31555        -0.788299      1.662892      0.877006
      5.63299      4.10043      6.17239        -0.972705     -1.293167      0.477429
 -----------------------------------------------------------------------------------
    total drift:                               -0.007012      0.005497      0.003842


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.78958256 eV

  energy  without entropy=     -175.79466054  energy(sigma->0) =     -175.79127522
 
 d Force =-0.8621074E-02[-0.193E-01, 0.209E-02]  d Energy =-0.8544000E-02-0.771E-04
 d Force = 0.6003445E+00[ 0.471E+00, 0.730E+00]  d Ewald  = 0.6002091E+00 0.135E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.789583  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.850671 eV

  maximum distance moved by ions :      0.24E-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= 1.996 BETA=-1.002
     LOOP+:  cpu time    3.47: real time    3.48


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.35: 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  :  1608
 total energy-change (2. order) : 0.8940319E-02  (-0.7005048E-04)
 number of electron     112.0000003 magnetization 
 augmentation part       25.2121124 magnetization 

 Broyden mixing:
  rms(total) = 0.27241E-02    rms(broyden)= 0.27181E-02
  rms(prec ) = 0.33935E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6501.96764554
  -Hartree energ DENC   =      -978.76269222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02697900
  PAW double counting   =     15361.08365313   -14508.77013799
  entropy T*S    EENTRO =         0.00507347
  eigenvalues    EBANDS =      -256.67304779
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.78064546 eV

  energy without entropy =     -175.78571893  energy(sigma->0) =     -175.78233661


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




----------------------------------------- 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) :-0.3024349E-03  (-0.3543409E-03)
 number of electron     112.0000003 magnetization 
 augmentation part       25.2120657 magnetization 

 Broyden mixing:
  rms(total) = 0.23714E-02    rms(broyden)= 0.23692E-02
  rms(prec ) = 0.37927E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6394
  0.6394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6501.96764554
  -Hartree energ DENC   =      -978.77311218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02657537
  PAW double counting   =     15360.40815495   -14508.09335573
  entropy T*S    EENTRO =         0.00507456
  eigenvalues    EBANDS =      -256.66461905
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.78094789 eV

  energy without entropy =     -175.78602245  energy(sigma->0) =     -175.78263941


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




----------------------------------------- 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    0.34: 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  :   815
 total energy-change (2. order) : 0.5745672E-05  (-0.7747046E-05)
 number of electron     112.0000003 magnetization 
 augmentation part       25.2120657 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6501.96764554
  -Hartree energ DENC   =      -978.76944842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02669705
  PAW double counting   =     15360.20374201   -14507.88882036
  entropy T*S    EENTRO =         0.00507361
  eigenvalues    EBANDS =      -256.66827686
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.78094215 eV

  energy without entropy =     -175.78601576  energy(sigma->0) =     -175.78263335


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




 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 -36.6403       2 -36.5653       3 -36.5816       4 -36.5057       5 -33.5779
       6 -34.1173       7 -34.0193       8 -33.6990       9 -34.8974      10 -34.1310
      11 -34.9694      12 -34.8017      13 -38.9002      14 -38.9688      15 -38.4402
      16 -38.3594
 
 
 
 E-fermi :   6.5749     XC(G=0): -12.6522     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7284      2.00000
      2     -24.6963      2.00000
      3     -24.6057      2.00000
      4     -24.4931      2.00000
      5     -24.4449      2.00000
      6     -24.3429      2.00000
      7     -24.2296      2.00000
      8     -24.1506      2.00000
      9     -24.0142      2.00000
     10     -23.9369      2.00000
     11     -23.8727      2.00000
     12     -23.3856      2.00000
     13      -1.3528      2.00000
     14       1.2481      2.00000
     15       1.3714      2.00000
     16       1.5431      2.00000
     17       1.6866      2.00000
     18       1.7971      2.00000
     19       1.9167      2.00000
     20       2.1032      2.00000
     21       2.1736      2.00000
     22       2.3287      2.00000
     23       2.3587      2.00000
     24       2.6193      2.00000
     25       2.6634      2.00000
     26       2.7950      2.00000
     27       2.9057      2.00000
     28       3.0077      2.00000
     29       3.2182      2.00000
     30       3.2443      2.00000
     31       3.4714      2.00000
     32       3.5779      2.00000
     33       3.6575      2.00000
     34       3.8269      2.00000
     35       3.8714      2.00000
     36       3.9717      2.00000
     37       4.0753      2.00000
     38       4.1816      2.00000
     39       4.2893      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
 -7.266   0.028   0.025  -0.026  -0.005  -7.491   0.028   0.025
  0.028  -7.231  -0.007  -0.026   0.016   0.028  -7.456  -0.006
  0.025  -0.007  -7.249   0.005   0.010   0.025  -0.006  -7.474
 -0.026  -0.026   0.005  -7.265   0.021  -0.026  -0.026   0.005
 -0.005   0.016   0.010   0.021  -7.267  -0.005   0.016   0.010
 -7.491   0.028   0.025  -0.026  -0.005  -7.705   0.028   0.025
  0.028  -7.456  -0.006  -0.026   0.016   0.028  -7.670  -0.006
  0.025  -0.006  -7.474   0.005   0.010   0.025  -0.006  -7.689
 -0.026  -0.026   0.005  -7.490   0.021  -0.026  -0.025   0.005
 -0.005   0.016   0.010   0.021  -7.491  -0.005   0.016   0.010
  0.020   0.014  -0.010  -0.022   0.011   0.020   0.013  -0.010
  0.039   0.027  -0.020  -0.044   0.022   0.040   0.027  -0.020
  0.018  -0.011  -0.005  -0.003  -0.007   0.018  -0.011  -0.005
 -0.003   0.009  -0.012   0.019   0.001  -0.003   0.009  -0.012
  0.012  -0.003  -0.009  -0.010   0.016   0.012  -0.003  -0.009
  0.025  -0.015  -0.008  -0.003  -0.010   0.025  -0.015  -0.008
 -0.003   0.014  -0.016   0.026   0.001  -0.003   0.014  -0.016
  0.018  -0.003  -0.013  -0.014   0.022   0.018  -0.003  -0.013
 total augmentation occupancy for first ion, spin component:           1
  2.281  -0.388  -0.224   0.050  -0.232  -3.306   0.504   0.284  -0.049   0.260  -0.192  -0.014  -0.061   0.012  -0.041   0.002
 -0.388   1.575  -0.041   0.205   0.133   0.496  -2.521   0.065  -0.287  -0.147   0.202  -0.011   0.031  -0.023   0.022  -0.001
 -0.224  -0.041   1.717  -0.364   0.002   0.299   0.058  -2.465   0.475   0.113   0.091   0.001  -0.022   0.007   0.031   0.002
  0.050   0.205  -0.364   2.000  -0.041  -0.044  -0.293   0.459  -3.076   0.131   0.253   0.012   0.008  -0.046   0.057   0.002
 -0.232   0.133   0.002  -0.041   1.821   0.265  -0.146   0.108   0.140  -2.880  -0.016  -0.019  -0.040  -0.005  -0.040   0.005
 -3.306   0.496   0.299  -0.044   0.265   5.187  -0.479  -0.373  -0.137  -0.309   0.212   0.038   0.087  -0.021   0.028  -0.001
  0.504  -2.521   0.058  -0.293  -0.146  -0.479   4.495  -0.046   0.303   0.119  -0.212   0.034  -0.036   0.060  -0.038  -0.000
  0.284   0.065  -2.465   0.459   0.108  -0.373  -0.046   4.089  -0.602  -0.284  -0.153  -0.009  -0.001  -0.056  -0.046  -0.001
 -0.049  -0.287   0.475  -3.076   0.140  -0.137   0.303  -0.602   5.017  -0.286  -0.241  -0.036  -0.029   0.051  -0.045  -0.001
  0.260  -0.147   0.113   0.131  -2.880  -0.309   0.119  -0.284  -0.286   4.882   0.066   0.032   0.005  -0.008   0.064  -0.001
 -0.192   0.202   0.091   0.253  -0.016   0.212  -0.212  -0.153  -0.241   0.066   2.002  -0.082   0.030  -0.026   0.018  -0.001
 -0.014  -0.011   0.001   0.012  -0.019   0.038   0.034  -0.009  -0.036   0.032  -0.082   0.006   0.001   0.002  -0.002  -0.000
 -0.061   0.031  -0.022   0.008  -0.040   0.087  -0.036  -0.001  -0.029   0.005   0.030   0.001   0.309  -0.008  -0.009  -0.034
  0.012  -0.023   0.007  -0.046  -0.005  -0.021   0.060  -0.056   0.051  -0.008  -0.026   0.002  -0.008   0.249  -0.023   0.001
 -0.041   0.022   0.031   0.057  -0.040   0.028  -0.038  -0.046  -0.045   0.064   0.018  -0.002  -0.009  -0.023   0.323   0.002
  0.002  -0.001   0.002   0.002   0.005  -0.001  -0.000  -0.001  -0.001  -0.001  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.001  -0.000   0.001  -0.000   0.001  -0.002  -0.002   0.002   0.004   0.001   0.002  -0.000   0.001  -0.028   0.001  -0.000
  0.001   0.000  -0.002  -0.004   0.001   0.003   0.000   0.001   0.001   0.001   0.002   0.000   0.002   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.370E+02 -.321E+02 -.546E+02   -.376E+02 0.320E+02 0.549E+02   0.394E+00 -.104E+01 0.105E+01   -.132E-02 0.198E-02 -.400E-02
   -.569E+02 0.144E+02 -.182E+02   0.570E+02 -.144E+02 0.181E+02   0.159E+01 0.256E-01 -.720E+00   0.263E-02 -.122E-02 -.234E-02
   -.330E+02 -.110E+02 0.112E+01   0.321E+02 0.109E+02 -.287E+01   0.440E+00 -.828E+00 0.525E-02   0.405E-02 0.973E-03 -.172E-02
   0.804E+02 -.405E+02 0.220E+02   -.817E+02 0.411E+02 -.232E+02   0.702E+00 0.807E+00 -.711E+00   -.339E-02 0.235E-02 0.153E-04
   -.385E+01 0.113E+03 -.104E+03   0.434E+01 -.116E+03 0.106E+03   0.722E-01 0.109E+01 -.539E+00   -.560E-02 -.351E-02 -.907E-02
   0.125E+02 -.100E+03 0.102E+03   -.119E+02 0.994E+02 -.102E+03   -.125E+01 -.155E+00 -.194E-01   -.270E-02 0.301E-02 0.109E-01
   -.128E+03 -.625E+01 0.418E+01   0.130E+03 0.984E+01 -.398E+01   -.132E+00 -.180E+01 -.552E+00   0.742E-02 0.983E-03 0.224E-02
   0.150E+03 0.118E+02 0.787E+02   -.152E+03 -.106E+02 -.816E+02   0.715E+00 -.437E+00 0.291E+00   -.560E-02 -.235E-02 0.383E-02
   0.183E+02 0.427E+02 -.401E+02   -.179E+02 -.417E+02 0.412E+02   -.882E+00 0.306E+00 -.716E+00   0.128E-02 -.205E-02 -.432E-02
   -.306E+02 0.411E+02 0.497E+02   0.308E+02 -.413E+02 -.505E+02   -.185E+00 -.182E+01 0.258E+00   -.113E-03 -.938E-03 0.523E-02
   0.579E+02 0.418E+01 -.106E+02   -.570E+02 -.388E+01 0.108E+02   -.143E+01 -.336E+00 -.552E+00   -.279E-02 -.878E-03 -.653E-03
   -.464E+02 -.512E+02 0.212E+02   0.455E+02 0.515E+02 -.205E+02   0.611E+00 0.866E+00 0.915E+00   0.260E-02 0.491E-03 0.443E-02
   -.234E+02 0.617E+02 0.288E+02   0.245E+02 -.618E+02 -.298E+02   0.541E+00 0.134E+00 0.656E+00   0.255E-02 -.766E-04 0.385E-02
   -.654E+01 -.406E+02 -.711E+02   0.752E+01 0.396E+02 0.722E+02   -.158E+00 0.519E+00 0.148E+01   -.252E-02 0.206E-02 -.454E-02
   0.326E+02 0.171E+02 -.883E+01   -.334E+02 -.171E+02 0.106E+02   0.429E-01 0.173E+01 -.787E+00   -.312E-02 -.453E-03 0.533E-03
   -.588E+02 -.227E+02 -.148E+01   0.593E+02 0.218E+02 0.328E+00   -.153E+01 -.490E+00 0.144E+01   0.452E-02 0.163E-02 -.470E-02
 -----------------------------------------------------------------------------------------------
   0.454E+00 0.143E+01 -.150E+01   0.284E-13 0.213E-13 0.142E-13   -.456E+00 -.142E+01 0.150E+01   -.211E-02 0.200E-02 -.348E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24591      2.38711      0.96525        -0.271416     -1.115083      1.315221
      4.96923      5.05805      1.91639         1.707447      0.006398     -0.745086
      5.40100      1.87009      1.74718        -0.482323     -0.900857     -1.752767
      1.76906      4.19120      5.42878        -0.660662      1.392000     -1.879518
      3.42130      6.29422      0.03446         0.557981     -1.244906      1.698785
      3.56792      3.13514      3.63154        -0.630810     -1.081812     -0.247147
      5.31579      1.38250      5.18216         1.564747      1.792886     -0.352666
      2.04165      1.19428      4.87952        -1.164033      0.749385     -2.676500
      0.52261      6.22926      0.15807        -0.424947      1.279818      0.302844
      4.22253      5.66420      4.22729         0.034516     -1.962184     -0.554058
      2.00008      4.78338      2.14663        -0.601505     -0.043205     -0.339451
      6.43196      3.37696      3.49218        -0.307576      1.183151      1.672053
      0.20457      0.23851      3.06180         1.704550      0.086069     -0.296845
      3.44667      3.06313      0.14669         0.817194     -0.504195      2.604851
      3.04784      0.76526      2.31433        -0.770969      1.701176      0.965470
      5.63824      4.10384      6.18242        -1.076959     -1.330615      0.286193
 -----------------------------------------------------------------------------------
    total drift:                               -0.004766      0.008025      0.001380


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.78094215 eV

  energy  without entropy=     -175.78601576  energy(sigma->0) =     -175.78263335
 
 d Force =-0.8693485E-02[-0.196E-01, 0.223E-02]  d Energy =-0.8640420E-02-0.531E-04
 d Force = 0.8708493E+00[ 0.738E+00, 0.100E+01]  d Ewald  = 0.8707120E+00 0.137E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.780942  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.842030 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
     LOOP+:  cpu time    3.49: real time    3.51


----------------------------------------- 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  :  1648
 total energy-change (2. order) : 0.9417056E-02  (-0.8640849E-04)
 number of electron     112.0000002 magnetization 
 augmentation part       25.2111863 magnetization 

 Broyden mixing:
  rms(total) = 0.30600E-02    rms(broyden)= 0.30559E-02
  rms(prec ) = 0.33578E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6503.09185462
  -Hartree energ DENC   =      -977.45218631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03000058
  PAW double counting   =     15350.78262651   -14498.49078712
  entropy T*S    EENTRO =         0.00506560
  eigenvalues    EBANDS =      -256.82552478
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.77153083 eV

  energy without entropy =     -175.77659644  energy(sigma->0) =     -175.77321937


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




----------------------------------------- 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    0.39: 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) :-0.4544660E-03  (-0.5084634E-03)
 number of electron     112.0000002 magnetization 
 augmentation part       25.2110594 magnetization 

 Broyden mixing:
  rms(total) = 0.22145E-02    rms(broyden)= 0.22122E-02
  rms(prec ) = 0.28635E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1122
  1.1122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6503.09185462
  -Hartree energ DENC   =      -977.44705563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03029224
  PAW double counting   =     15351.42584943   -14499.13334300
  entropy T*S    EENTRO =         0.00506378
  eigenvalues    EBANDS =      -256.83148350
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.77198530 eV

  energy without entropy =     -175.77704908  energy(sigma->0) =     -175.77367323


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




----------------------------------------- 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    0.35: 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  :   865
 total energy-change (2. order) : 0.7026719E-05  (-0.9179011E-05)
 number of electron     112.0000002 magnetization 
 augmentation part       25.2110594 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6503.09185462
  -Hartree energ DENC   =      -977.45478166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02998070
  PAW double counting   =     15351.72287906   -14499.42997004
  entropy T*S    EENTRO =         0.00506501
  eigenvalues    EBANDS =      -256.82446578
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.77197827 eV

  energy without entropy =     -175.77704328  energy(sigma->0) =     -175.77366661


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




 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 -36.6424       2 -36.5558       3 -36.5911       4 -36.5031       5 -33.5819
       6 -34.1159       7 -34.0294       8 -33.7076       9 -34.8920      10 -34.1370
      11 -34.9507      12 -34.8255      13 -38.9034      14 -38.9711      15 -38.4363
      16 -38.3553
 
 
 
 E-fermi :   6.5681     XC(G=0): -12.6525     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7215      2.00000
      2     -24.6964      2.00000
      3     -24.6076      2.00000
      4     -24.4936      2.00000
      5     -24.4437      2.00000
      6     -24.3492      2.00000
      7     -24.2360      2.00000
      8     -24.1539      2.00000
      9     -24.0222      2.00000
     10     -23.9407      2.00000
     11     -23.8788      2.00000
     12     -23.4083      2.00000
     13      -1.3522      2.00000
     14       1.2428      2.00000
     15       1.3684      2.00000
     16       1.5438      2.00000
     17       1.6867      2.00000
     18       1.7990      2.00000
     19       1.9104      2.00000
     20       2.1085      2.00000
     21       2.1673      2.00000
     22       2.3377      2.00000
     23       2.3645      2.00000
     24       2.6179      2.00000
     25       2.6636      2.00000
     26       2.7886      2.00000
     27       2.8994      2.00000
     28       3.0030      2.00000
     29       3.2165      2.00000
     30       3.2452      2.00000
     31       3.4691      2.00000
     32       3.5758      2.00000
     33       3.6513      2.00000
     34       3.8235      2.00000
     35       3.8666      2.00000
     36       3.9800      2.00000
     37       4.0693      2.00000
     38       4.1930      2.00000
     39       4.2904      2.00000
     40       4.3238      2.00000
     41       4.4176      2.00000
     42       4.5079      2.00000
     43       4.7451      2.00000
     44       4.8263      2.00000
     45       4.8996      2.00000
     46       4.9519      2.00000
     47       5.0583      2.00000
     48       5.2070      2.00000
     49       5.3840      2.00000
     50       5.6215      2.00000
     51       5.7166      2.00000
     52       5.8586      2.00000
     53       5.8670      2.00000
     54       5.9636      2.00000
     55       6.1652      2.00000
     56       6.4955      2.00020
     57       6.8257     -0.00020
     58       6.9176     -0.00000
     59       7.1164     -0.00000
     60       7.3081     -0.00000
     61       7.3492     -0.00000
     62       7.4873     -0.00000
     63       7.6177     -0.00000
     64       7.7291     -0.00000
     65       7.8683     -0.00000
     66       7.9680     -0.00000
     67       8.0803     -0.00000
     68       8.1933     -0.00000
     69       8.3019     -0.00000
     70       8.3597     -0.00000
     71       8.5334     -0.00000
     72       8.7235     -0.00000
     73       8.7404     -0.00000
     74       8.8117     -0.00000
     75       9.0261      0.00000
     76       9.1447      0.00000
     77       9.3100      0.00000
     78       9.4441      0.00000
     79       9.5373      0.00000
     80       9.7036      0.00000
     81       9.8290      0.00000
     82       9.9371      0.00000
     83      10.0360      0.00000
     84      10.0888      0.00000
     85      10.1842      0.00000
     86      10.2493      0.00000
     87      10.3044      0.00000
     88      10.4775      0.00000
     89      10.6034      0.00000
     90      10.7270      0.00000
     91      10.7776      0.00000
     92      10.9361      0.00000
     93      11.0288      0.00000
     94      11.1608      0.00000
     95      11.2569      0.00000
     96      11.4829      0.00000
     97      11.5043      0.00000
     98      11.6617      0.00000
     99      11.9117      0.00000
    100      12.0531      0.00000
    101      12.1189      0.00000
    102      12.3379      0.00000
    103      12.5907      0.00000
    104      13.1308      0.00000
    105      13.7732      0.00000
    106      14.4488      0.00000
    107      14.9639      0.00000
    108      15.8714      0.00000
    109      16.1895      0.00000
    110      16.5504      0.00000
    111      16.7283      0.00000
    112      16.9089      0.00000
    113      17.0285      0.00000
    114      17.4800      0.00000
    115      17.6168      0.00000
    116      17.9068      0.00000
    117      18.0913      0.00000
    118      18.7056      0.00000
    119      18.9622      0.00000
    120      19.1242      0.00000
    121      19.2942      0.00000
    122      19.4766      0.00000
    123      19.7489      0.00000
    124      20.0472      0.00000
    125      20.0496      0.00000
    126      20.1406      0.00000
    127      20.2059      0.00000
    128      20.4067      0.00000
    129      20.6516      0.00000
    130      20.8261      0.00000
    131      20.9011      0.00000
    132      20.9568      0.00000
    133      21.3034      0.00000
    134      21.6231      0.00000
    135      21.7518      0.00000
    136      21.8903      0.00000
    137      22.1396      0.00000
    138      22.1788      0.00000
    139      22.4223      0.00000
    140      22.6716      0.00000
    141      22.8668      0.00000
    142      23.0086      0.00000
    143      23.1073      0.00000
    144      23.3536      0.00000
    145      23.4316      0.00000
    146      23.7233      0.00000
    147      23.7612      0.00000
    148      23.9870      0.00000
    149      24.1358      0.00000
    150      24.3288      0.00000
    151      24.5616      0.00000
    152      24.8328      0.00000
    153      25.0773      0.00000
    154      25.0827      0.00000
    155      25.3311      0.00000
    156      25.4617      0.00000
    157      25.5596      0.00000
    158      25.7103      0.00000
    159      26.0291      0.00000
    160      26.2252      0.00000
    161      26.3855      0.00000
    162      26.8220      0.00000
    163      26.9304      0.00000
    164      27.0765      0.00000
    165      27.1123      0.00000
    166      27.5124      0.00000
    167      27.8152      0.00000
    168      27.9263      0.00000
    169      28.1288      0.00000
    170      28.3642      0.00000
    171      28.3938      0.00000
    172      28.5802      0.00000
    173      28.7237      0.00000
    174      28.9364      0.00000
    175      29.0631      0.00000
    176      29.2187      0.00000
    177      29.3167      0.00000
    178      29.5873      0.00000
    179      29.8173      0.00000
    180      30.2844      0.00000
    181      30.3785      0.00000
    182      30.5360      0.00000
    183      30.6903      0.00000
    184      30.8114      0.00000
    185      31.1828      0.00000
    186      31.2316      0.00000
    187      31.5023      0.00000
    188      31.6083      0.00000
    189      31.9829      0.00000
    190      32.3372      0.00000
    191      32.3609      0.00000
    192      32.7230      0.00000
    193      32.7996      0.00000
    194      33.0621      0.00000
    195      33.1113      0.00000
    196      33.3087      0.00000
    197      33.5152      0.00000
    198      33.5994      0.00000
    199      33.7266      0.00000
    200      33.8592      0.00000
    201      34.0217      0.00000
    202      34.0913      0.00000
    203      34.1917      0.00000
    204      34.2302      0.00000
    205      34.2830      0.00000
    206      34.3545      0.00000
    207      34.4541      0.00000
    208      34.4693      0.00000
    209      34.6251      0.00000
    210      34.6843      0.00000
    211      34.7373      0.00000
    212      34.9995      0.00000
    213      35.3292      0.00000
    214      35.4811      0.00000
    215      35.8054      0.00000
    216      35.9493      0.00000
    217      36.0826      0.00000
    218      36.0957      0.00000
    219      36.2565      0.00000
    220      36.3668      0.00000
    221      36.4779      0.00000
    222      36.6752      0.00000
    223      36.6975      0.00000
    224      36.7967      0.00000
    225      37.2527      0.00000
    226      37.3664      0.00000
    227      37.5288      0.00000
    228      37.7837      0.00000
    229      37.8283      0.00000
    230      37.9622      0.00000
    231      38.1923      0.00000
    232      38.3253      0.00000
    233      38.4166      0.00000
    234      38.6012      0.00000
    235      38.7237      0.00000
    236      38.7549      0.00000
    237      38.8488      0.00000
    238      39.0041      0.00000
    239      39.1721      0.00000
    240      39.4247      0.00000
    241      39.5291      0.00000
    242      39.5681      0.00000
    243      39.6548      0.00000
    244      39.8005      0.00000
    245      40.0307      0.00000
    246      40.1935      0.00000
    247      40.3114      0.00000
    248      40.4553      0.00000
    249      40.5833      0.00000
    250      40.6374      0.00000
    251      40.8138      0.00000
    252      41.0234      0.00000
    253      41.0863      0.00000
    254      41.1550      0.00000
    255      41.2842      0.00000
    256      41.3937      0.00000
    257      41.4736      0.00000
    258      41.5391      0.00000
    259      41.5503      0.00000
    260      41.5901      0.00000
    261      41.6105      0.00000
    262      41.6318      0.00000
    263      41.6946      0.00000
    264      41.7458      0.00000
    265      41.8428      0.00000
    266      41.8693      0.00000
    267      41.9221      0.00000
    268      41.9316      0.00000
    269      41.9851      0.00000
    270      41.9913      0.00000
    271      42.0437      0.00000
    272      42.0782      0.00000
    273      42.0900      0.00000
    274      42.1044      0.00000
    275      42.1180      0.00000
    276      42.1764      0.00000
    277      42.1810      0.00000
    278      42.1958      0.00000
    279      42.2079      0.00000
    280      42.2411      0.00000
    281      42.2639      0.00000
    282      42.3045      0.00000
    283      42.3172      0.00000
    284      42.4303      0.00000
    285      42.4392      0.00000
    286      42.4854      0.00000
    287      42.6204      0.00000
    288      42.6932      0.00000
    289      42.7465      0.00000
    290      42.8147      0.00000
    291      42.8577      0.00000
    292      42.9944      0.00000
    293      43.1200      0.00000
    294      43.2440      0.00000
    295      43.5459      0.00000
    296      43.6020      0.00000
    297      43.6628      0.00000
    298      43.7512      0.00000
    299      44.0166      0.00000
    300      44.2565      0.00000
    301      44.3413      0.00000
    302      44.4479      0.00000
    303      44.6094      0.00000
    304      44.9952      0.00000
    305      45.1131      0.00000
    306      45.2086      0.00000
    307      45.3668      0.00000
    308      45.4172      0.00000
    309      45.6484      0.00000
    310      45.9015      0.00000
    311      45.9465      0.00000
    312      46.0313      0.00000
    313      46.1591      0.00000
    314      46.2940      0.00000
    315      46.5164      0.00000
    316      46.5433      0.00000
    317      46.7402      0.00000
    318      46.8745      0.00000
    319      46.9421      0.00000
    320      47.0515      0.00000
    321      47.1080      0.00000
    322      47.2553      0.00000
    323      47.3369      0.00000
    324      47.3699      0.00000
    325      47.3955      0.00000
    326      47.5168      0.00000
    327      47.5702      0.00000
    328      47.5947      0.00000
    329      47.6422      0.00000
    330      47.6856      0.00000
    331      47.7553      0.00000
    332      47.9083      0.00000
    333      47.9437      0.00000
    334      47.9900      0.00000
    335      48.1283      0.00000
    336      48.2193      0.00000
    337      48.3573      0.00000
    338      48.3779      0.00000
    339      48.5914      0.00000
    340      48.6978      0.00000
    341      48.8233      0.00000
    342      49.0038      0.00000
    343      49.2968      0.00000
    344      49.4127      0.00000
    345      49.4831      0.00000
    346      49.6451      0.00000
    347      49.8159      0.00000
    348      50.0698      0.00000
    349      50.1004      0.00000
    350      50.2473      0.00000
    351      50.5019      0.00000
    352      50.6733      0.00000
    353      50.9392      0.00000
    354      51.0650      0.00000
    355      51.2558      0.00000
    356      51.3696      0.00000
    357      51.5469      0.00000
    358      51.5866      0.00000
    359      51.7723      0.00000
    360      51.9684      0.00000
    361      52.0663      0.00000
    362      52.2121      0.00000
    363      52.3330      0.00000
    364      52.4048      0.00000
    365      52.6132      0.00000
    366      52.7507      0.00000
    367      53.0064      0.00000
    368      53.1128      0.00000
    369      53.2391      0.00000
    370      53.3798      0.00000
    371      53.4310      0.00000
    372      53.5177      0.00000
    373      53.6971      0.00000
    374      53.9926      0.00000
    375      54.0012      0.00000
    376      54.0541      0.00000
    377      54.2401      0.00000
    378      54.3514      0.00000
    379      54.4527      0.00000
    380      54.7031      0.00000
    381      54.8479      0.00000
    382      54.9711      0.00000
    383      55.0170      0.00000
    384      55.0930      0.00000
    385      55.1509      0.00000
    386      55.3751      0.00000
    387      55.4658      0.00000
    388      55.7132      0.00000
    389      55.8392      0.00000
    390      55.9966      0.00000
    391      56.1504      0.00000
    392      56.2911      0.00000
    393      56.4063      0.00000
    394      56.5854      0.00000
    395      56.6709      0.00000
    396      56.8686      0.00000
    397      56.8940      0.00000
    398      57.0429      0.00000
    399      57.0911      0.00000
    400      57.4047      0.00000
    401      57.4564      0.00000
    402      57.4941      0.00000
    403      57.6854      0.00000
    404      57.8527      0.00000
    405      57.9803      0.00000
    406      58.0745      0.00000
    407      58.2234      0.00000
    408      58.3584      0.00000
    409      58.6389      0.00000
    410      58.6781      0.00000
    411      58.7713      0.00000
    412      58.9286      0.00000
    413      59.0486      0.00000
    414      59.1863      0.00000
    415      59.3069      0.00000
    416      59.3742      0.00000
    417      59.5738      0.00000
    418      59.7863      0.00000
    419      59.9147      0.00000
    420      59.9817      0.00000
    421      60.2130      0.00000
    422      60.3254      0.00000
    423      60.4046      0.00000
    424      60.6547      0.00000
    425      60.7992      0.00000
    426      60.8459      0.00000
    427      60.9397      0.00000
    428      61.0477      0.00000
    429      61.2488      0.00000
    430      61.2872      0.00000
    431      61.5202      0.00000
    432      61.6696      0.00000
    433      61.7549      0.00000
    434      61.8060      0.00000
    435      61.9904      0.00000
    436      62.1384      0.00000
    437      62.2458      0.00000
    438      62.3316      0.00000
    439      62.4972      0.00000
    440      62.6773      0.00000
    441      62.8312      0.00000
    442      63.0344      0.00000
    443      63.0866      0.00000
    444      63.3004      0.00000
    445      63.3821      0.00000
    446      63.6504      0.00000
    447      63.6682      0.00000
    448      63.7333      0.00000
    449      63.8608      0.00000
    450      63.9686      0.00000
    451      64.1237      0.00000
    452      64.1658      0.00000
    453      64.2789      0.00000
    454      64.4578      0.00000
    455      64.5148      0.00000
    456      64.5620      0.00000
    457      64.7345      0.00000
    458      64.7935      0.00000
    459      64.8688      0.00000
    460      65.0563      0.00000
    461      65.1183      0.00000
    462      65.3534      0.00000
    463      65.4940      0.00000
    464      65.6044      0.00000
    465      65.8237      0.00000
    466      66.0173      0.00000
    467      66.0835      0.00000
    468      66.2059      0.00000
    469      66.3658      0.00000
    470      66.4534      0.00000
    471      66.5480      0.00000
    472      66.8672      0.00000
    473      67.0005      0.00000
    474      67.3124      0.00000
    475      67.4806      0.00000
    476      67.5751      0.00000
    477      67.8275      0.00000
    478      68.0832      0.00000
    479      68.2352      0.00000
    480      68.5496      0.00000
    481      68.7277      0.00000
    482      68.9024      0.00000
    483      69.2093      0.00000
    484      69.3495      0.00000
    485      69.5511      0.00000
    486      69.7032      0.00000
    487      69.8240      0.00000
    488      70.1254      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   0.028   0.026  -0.026  -0.005  -7.491   0.028   0.025
  0.028  -7.231  -0.007  -0.026   0.016   0.028  -7.456  -0.007
  0.026  -0.007  -7.250   0.005   0.010   0.025  -0.007  -7.475
 -0.026  -0.026   0.005  -7.265   0.021  -0.026  -0.026   0.005
 -0.005   0.016   0.010   0.021  -7.266  -0.005   0.016   0.010
 -7.491   0.028   0.025  -0.026  -0.005  -7.705   0.028   0.025
  0.028  -7.456  -0.007  -0.026   0.016   0.028  -7.671  -0.006
  0.025  -0.007  -7.475   0.005   0.010   0.025  -0.006  -7.689
 -0.026  -0.026   0.005  -7.490   0.021  -0.026  -0.025   0.005
 -0.005   0.016   0.010   0.021  -7.491  -0.005   0.015   0.010
  0.020   0.013  -0.010  -0.022   0.011   0.020   0.013  -0.010
  0.040   0.027  -0.020  -0.044   0.022   0.040   0.027  -0.020
  0.022  -0.013  -0.007  -0.003  -0.008   0.022  -0.013  -0.007
 -0.003   0.012  -0.014   0.022   0.000  -0.003   0.012  -0.014
  0.015  -0.003  -0.012  -0.012   0.021   0.015  -0.003  -0.012
  0.030  -0.018  -0.010  -0.003  -0.012   0.030  -0.018  -0.010
 -0.003   0.016  -0.019   0.031   0.000  -0.003   0.017  -0.019
  0.021  -0.003  -0.016  -0.017   0.028   0.021  -0.003  -0.016
 total augmentation occupancy for first ion, spin component:           1
  2.283  -0.377  -0.224   0.043  -0.231  -3.310   0.491   0.286  -0.038   0.256  -0.190  -0.015  -0.067   0.011  -0.045   0.002
 -0.377   1.574  -0.038   0.204   0.133   0.484  -2.522   0.061  -0.286  -0.149   0.208  -0.011   0.035  -0.027   0.021  -0.000
 -0.224  -0.038   1.731  -0.361   0.011   0.301   0.054  -2.484   0.470   0.100   0.088   0.001  -0.017   0.013   0.030   0.002
  0.043   0.204  -0.361   2.006  -0.045  -0.033  -0.291   0.454  -3.082   0.135   0.247   0.012   0.007  -0.054   0.057   0.002
 -0.231   0.133   0.011  -0.045   1.823   0.261  -0.147   0.096   0.144  -2.882  -0.020  -0.018  -0.036  -0.005  -0.039   0.004
 -3.310   0.484   0.301  -0.033   0.261   5.192  -0.464  -0.376  -0.150  -0.303   0.209   0.039   0.095  -0.019   0.034  -0.000
  0.491  -2.522   0.054  -0.291  -0.147  -0.464   4.499  -0.045   0.302   0.122  -0.221   0.034  -0.042   0.066  -0.037  -0.001
  0.286   0.061  -2.484   0.454   0.096  -0.376  -0.045   4.114  -0.596  -0.270  -0.149  -0.009  -0.005  -0.063  -0.045  -0.001
 -0.038  -0.286   0.470  -3.082   0.144  -0.150   0.302  -0.596   5.021  -0.290  -0.235  -0.036  -0.028   0.061  -0.047  -0.002
  0.256  -0.149   0.100   0.135  -2.882  -0.303   0.122  -0.270  -0.290   4.885   0.065   0.032  -0.001  -0.007   0.065  -0.001
 -0.190   0.208   0.088   0.247  -0.020   0.209  -0.221  -0.149  -0.235   0.065   2.006  -0.082   0.035  -0.030   0.020  -0.001
 -0.015  -0.011   0.001   0.012  -0.018   0.039   0.034  -0.009  -0.036   0.032  -0.082   0.006   0.001   0.002  -0.002  -0.000
 -0.067   0.035  -0.017   0.007  -0.036   0.095  -0.042  -0.005  -0.028  -0.001   0.035   0.001   0.309  -0.008  -0.009  -0.034
  0.011  -0.027   0.013  -0.054  -0.005  -0.019   0.066  -0.063   0.061  -0.007  -0.030   0.002  -0.008   0.249  -0.023   0.001
 -0.045   0.021   0.030   0.057  -0.039   0.034  -0.037  -0.045  -0.047   0.065   0.020  -0.002  -0.009  -0.023   0.324   0.002
  0.002  -0.000   0.002   0.002   0.004  -0.000  -0.001  -0.001  -0.002  -0.001  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.001  -0.001   0.001  -0.000   0.001  -0.003  -0.002   0.002   0.004  -0.000   0.002  -0.000   0.001  -0.028   0.001  -0.000
  0.000   0.001  -0.001  -0.003  -0.001   0.004   0.000  -0.001  -0.001   0.004   0.002   0.000   0.002   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.392E+02 -.307E+02 -.558E+02   -.401E+02 0.305E+02 0.561E+02   0.405E+00 -.113E+01 0.111E+01   -.123E-03 -.877E-02 0.638E-02
   -.580E+02 0.164E+02 -.213E+02   0.581E+02 -.165E+02 0.215E+02   0.163E+01 -.628E-01 -.686E+00   -.341E-02 0.345E-02 0.375E-02
   -.344E+02 -.121E+02 0.197E+00   0.336E+02 0.120E+02 -.185E+01   0.408E+00 -.766E+00 0.183E-01   -.595E-02 -.380E-02 0.360E-02
   0.794E+02 -.425E+02 0.222E+02   -.807E+02 0.431E+02 -.234E+02   0.805E+00 0.879E+00 -.779E+00   0.436E-02 -.549E-03 -.142E-02
   -.211E+01 0.111E+03 -.100E+03   0.235E+01 -.114E+03 0.102E+03   0.829E-01 0.107E+01 -.424E+00   0.972E-02 0.127E-01 0.910E-02
   0.926E+01 -.100E+03 0.100E+03   -.850E+01 0.995E+02 -.100E+03   -.126E+01 -.126E+00 0.352E-02   0.126E-01 -.130E-01 -.110E-01
   -.127E+03 -.849E+01 0.565E+01   0.129E+03 0.122E+02 -.545E+01   -.116E+00 -.177E+01 -.547E+00   -.506E-02 -.566E-02 -.373E-02
   0.148E+03 0.141E+02 0.768E+02   -.150E+03 -.131E+02 -.796E+02   0.699E+00 -.383E+00 0.182E+00   0.647E-02 -.486E-02 -.986E-02
   0.174E+02 0.416E+02 -.398E+02   -.169E+02 -.405E+02 0.408E+02   -.827E+00 0.307E+00 -.684E+00   -.348E-02 0.713E-02 0.277E-02
   -.305E+02 0.419E+02 0.498E+02   0.307E+02 -.421E+02 -.506E+02   -.128E+00 -.182E+01 0.257E+00   0.201E-02 0.587E-02 -.485E-02
   0.587E+02 0.335E+01 -.108E+02   -.580E+02 -.308E+01 0.110E+02   -.145E+01 -.263E+00 -.600E+00   0.393E-02 0.362E-02 0.144E-02
   -.437E+02 -.512E+02 0.219E+02   0.427E+02 0.515E+02 -.213E+02   0.525E+00 0.841E+00 0.897E+00   -.621E-02 -.478E-02 -.504E-02
   -.231E+02 0.616E+02 0.291E+02   0.242E+02 -.616E+02 -.301E+02   0.511E+00 0.164E+00 0.616E+00   -.439E-02 0.453E-02 -.119E-02
   -.829E+01 -.400E+02 -.694E+02   0.938E+01 0.390E+02 0.705E+02   -.202E+00 0.485E+00 0.146E+01   0.805E-02 -.778E-02 0.572E-02
   0.332E+02 0.168E+02 -.986E+01   -.339E+02 -.168E+02 0.116E+02   0.191E-01 0.172E+01 -.737E+00   0.613E-02 0.159E-02 0.184E-02
   -.577E+02 -.206E+02 -.114E+00   0.581E+02 0.197E+02 -.113E+01   -.160E+01 -.454E+00 0.132E+01   -.925E-02 -.110E-02 0.369E-02
 -----------------------------------------------------------------------------------------------
   0.481E+00 0.132E+01 -.141E+01   0.355E-13 -.355E-13 -.293E-13   -.499E+00 -.131E+01 0.141E+01   0.154E-01 -.114E-01 0.116E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.25332      2.39213      0.95823        -0.459790     -1.298851      1.480824
      4.96787      5.06977      1.90882         1.738922     -0.105193     -0.478859
      5.39598      1.86635      1.74324        -0.338564     -0.843999     -1.628021
      1.76347      4.18343      5.43379        -0.527651      1.514206     -2.009549
      3.42934      6.29429      0.04023         0.328595     -1.193988      1.548037
      3.55470      3.13633      3.62322        -0.484684     -1.088258     -0.175082
      5.31459      1.37931      5.17497         1.591636      1.907765     -0.350042
      2.04106      1.19804      4.87938        -1.081057      0.660614     -2.659401
      0.52254      6.22668      0.15408        -0.361837      1.327847      0.342943
      4.21644      5.66170      4.22990         0.119742     -1.984434     -0.596007
      2.00225      4.78172      2.14400        -0.682067      0.017194     -0.378556
      6.43705      3.37740      3.49650        -0.419974      1.121914      1.573255
      0.20660      0.23683      3.06396         1.598937      0.147805     -0.375226
      3.44891      3.06798      0.14712         0.894772     -0.547745      2.572019
      3.04333      0.76149      2.31332        -0.749983      1.729853      1.044661
      5.64328      4.10698      6.19252        -1.169501     -1.361361      0.088253
 -----------------------------------------------------------------------------------
    total drift:                               -0.002503      0.003369     -0.000752


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.77197827 eV

  energy  without entropy=     -175.77704328  energy(sigma->0) =     -175.77366661
 
 d Force =-0.9035228E-02[-0.201E-01, 0.202E-02]  d Energy =-0.8963871E-02-0.714E-04
 d Force = 0.1124342E+01[ 0.988E+00, 0.126E+01]  d Ewald  = 0.1124209E+01 0.132E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.771978  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.833066 eV

  maximum distance moved by ions :      0.25E-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= 1.992 BETA=-0.999
     LOOP+:  cpu time    3.51: real time    3.53


----------------------------------------- Iteration   32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.39: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.43

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1009235E-01  (-0.1875367E-03)
 number of electron     111.9999999 magnetization 
 augmentation part       25.2102240 magnetization 

 Broyden mixing:
  rms(total) = 0.22418E-02    rms(broyden)= 0.22359E-02
  rms(prec ) = 0.24083E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6504.44720726
  -Hartree energ DENC   =      -975.89790486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03430282
  PAW double counting   =     15342.55281369   -14490.28378009
  entropy T*S    EENTRO =         0.00505324
  eigenvalues    EBANDS =      -256.98769531
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.76189295 eV

  energy without entropy =     -175.76694619  energy(sigma->0) =     -175.76357736


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




----------------------------------------- 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    0.40: 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    0.71: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4769809E-03  (-0.5317055E-03)
 number of electron     111.9999999 magnetization 
 augmentation part       25.2101378 magnetization 

 Broyden mixing:
  rms(total) = 0.16358E-02    rms(broyden)= 0.16323E-02
  rms(prec ) = 0.19900E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8250
  0.8250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6504.44720726
  -Hartree energ DENC   =      -975.90278441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03422325
  PAW double counting   =     15343.01924618   -14490.74959256
  entropy T*S    EENTRO =         0.00505281
  eigenvalues    EBANDS =      -256.98399191
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.76236993 eV

  energy without entropy =     -175.76742274  energy(sigma->0) =     -175.76405420


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.35: real time    0.35
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.65: real time    0.65

 eigenvalue-minimisations  :   853
 total energy-change (2. order) : 0.1094265E-04  (-0.1235546E-04)
 number of electron     111.9999999 magnetization 
 augmentation part       25.2101378 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6504.44720726
  -Hartree energ DENC   =      -975.90100171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03429478
  PAW double counting   =     15343.21090410   -14490.94106597
  entropy T*S    EENTRO =         0.00505281
  eigenvalues    EBANDS =      -256.98587665
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.76235899 eV

  energy without entropy =     -175.76741180  energy(sigma->0) =     -175.76404326


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




 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 -36.6440       2 -36.5461       3 -36.6027       4 -36.4976       5 -33.5867
       6 -34.1139       7 -34.0403       8 -33.7163       9 -34.8868      10 -34.1445
      11 -34.9316      12 -34.8480      13 -38.9064      14 -38.9746      15 -38.4336
      16 -38.3505
 
 
 
 E-fermi :   6.5599     XC(G=0): -12.6527     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7149      2.00000
      2     -24.6958      2.00000
      3     -24.6100      2.00000
      4     -24.4942      2.00000
      5     -24.4406      2.00000
      6     -24.3557      2.00000
      7     -24.2421      2.00000
      8     -24.1571      2.00000
      9     -24.0308      2.00000
     10     -23.9440      2.00000
     11     -23.8864      2.00000
     12     -23.4335      2.00000
     13      -1.3518      2.00000
     14       1.2372      2.00000
     15       1.3652      2.00000
     16       1.5438      2.00000
     17       1.6870      2.00000
     18       1.8004      2.00000
     19       1.9036      2.00000
     20       2.1129      2.00000
     21       2.1620      2.00000
     22       2.3460      2.00000
     23       2.3698      2.00000
     24       2.6167      2.00000
     25       2.6644      2.00000
     26       2.7823      2.00000
     27       2.8926      2.00000
     28       2.9999      2.00000
     29       3.2161      2.00000
     30       3.2463      2.00000
     31       3.4669      2.00000
     32       3.5700      2.00000
     33       3.6482      2.00000
     34       3.8190      2.00000
     35       3.8625      2.00000
     36       3.9869      2.00000
     37       4.0643      2.00000
     38       4.2029      2.00000
     39       4.2890      2.00000
     40       4.3239      2.00000
     41       4.4249      2.00000
     42       4.5074      2.00000
     43       4.7502      2.00000
     44       4.8224      2.00000
     45       4.9032      2.00000
     46       4.9603      2.00000
     47       5.0600      2.00000
     48       5.1957      2.00000
     49       5.3869      2.00000
     50       5.6188      2.00000
     51       5.7244      2.00000
     52       5.8599      2.00000
     53       5.8742      2.00000
     54       5.9605      2.00000
     55       6.1482      2.00000
     56       6.4874      2.00016
     57       6.8207     -0.00016
     58       6.9126     -0.00000
     59       7.1116     -0.00000
     60       7.3210     -0.00000
     61       7.3509     -0.00000
     62       7.4847     -0.00000
     63       7.6335     -0.00000
     64       7.7199     -0.00000
     65       7.8608     -0.00000
     66       7.9717     -0.00000
     67       8.0833     -0.00000
     68       8.1843     -0.00000
     69       8.3077     -0.00000
     70       8.3627     -0.00000
     71       8.5321     -0.00000
     72       8.7164     -0.00000
     73       8.7555     -0.00000
     74       8.7967     -0.00000
     75       9.0066      0.00000
     76       9.1504      0.00000
     77       9.3083      0.00000
     78       9.4448      0.00000
     79       9.5375      0.00000
     80       9.7122      0.00000
     81       9.8268      0.00000
     82       9.9336      0.00000
     83      10.0426      0.00000
     84      10.1005      0.00000
     85      10.1683      0.00000
     86      10.2406      0.00000
     87      10.3101      0.00000
     88      10.4718      0.00000
     89      10.6080      0.00000
     90      10.7212      0.00000
     91      10.7691      0.00000
     92      10.9499      0.00000
     93      11.0348      0.00000
     94      11.1756      0.00000
     95      11.2634      0.00000
     96      11.4737      0.00000
     97      11.5042      0.00000
     98      11.6524      0.00000
     99      11.9130      0.00000
    100      12.0565      0.00000
    101      12.1119      0.00000
    102      12.3366      0.00000
    103      12.5833      0.00000
    104      13.1230      0.00000
    105      13.7599      0.00000
    106      14.4604      0.00000
    107      14.9828      0.00000
    108      15.8887      0.00000
    109      16.1973      0.00000
    110      16.5502      0.00000
    111      16.7291      0.00000
    112      16.9152      0.00000
    113      17.0239      0.00000
    114      17.4854      0.00000
    115      17.6158      0.00000
    116      17.9028      0.00000
    117      18.0994      0.00000
    118      18.7045      0.00000
    119      18.9411      0.00000
    120      19.1039      0.00000
    121      19.2762      0.00000
    122      19.4879      0.00000
    123      19.7291      0.00000
    124      20.0482      0.00000
    125      20.0677      0.00000
    126      20.1464      0.00000
    127      20.1793      0.00000
    128      20.4076      0.00000
    129      20.6310      0.00000
    130      20.8258      0.00000
    131      20.8915      0.00000
    132      20.9449      0.00000
    133      21.2888      0.00000
    134      21.6324      0.00000
    135      21.7583      0.00000
    136      21.9015      0.00000
    137      22.1292      0.00000
    138      22.1707      0.00000
    139      22.4138      0.00000
    140      22.6978      0.00000
    141      22.8800      0.00000
    142      22.9875      0.00000
    143      23.1070      0.00000
    144      23.3483      0.00000
    145      23.4341      0.00000
    146      23.7405      0.00000
    147      23.7668      0.00000
    148      23.9824      0.00000
    149      24.1565      0.00000
    150      24.3379      0.00000
    151      24.5492      0.00000
    152      24.8336      0.00000
    153      25.0603      0.00000
    154      25.1004      0.00000
    155      25.3271      0.00000
    156      25.4449      0.00000
    157      25.5771      0.00000
    158      25.7236      0.00000
    159      26.0428      0.00000
    160      26.2133      0.00000
    161      26.3586      0.00000
    162      26.8272      0.00000
    163      26.9242      0.00000
    164      27.0552      0.00000
    165      27.0959      0.00000
    166      27.5259      0.00000
    167      27.7989      0.00000
    168      27.9185      0.00000
    169      28.1340      0.00000
    170      28.3541      0.00000
    171      28.3868      0.00000
    172      28.5739      0.00000
    173      28.7362      0.00000
    174      28.9505      0.00000
    175      29.0658      0.00000
    176      29.2528      0.00000
    177      29.3211      0.00000
    178      29.5840      0.00000
    179      29.8134      0.00000
    180      30.3095      0.00000
    181      30.3740      0.00000
    182      30.5609      0.00000
    183      30.7135      0.00000
    184      30.7958      0.00000
    185      31.1828      0.00000
    186      31.2301      0.00000
    187      31.5161      0.00000
    188      31.6210      0.00000
    189      31.9866      0.00000
    190      32.3420      0.00000
    191      32.3670      0.00000
    192      32.7269      0.00000
    193      32.7824      0.00000
    194      33.0502      0.00000
    195      33.1098      0.00000
    196      33.2886      0.00000
    197      33.5179      0.00000
    198      33.6006      0.00000
    199      33.7207      0.00000
    200      33.8362      0.00000
    201      34.0160      0.00000
    202      34.0887      0.00000
    203      34.1808      0.00000
    204      34.2295      0.00000
    205      34.2877      0.00000
    206      34.3605      0.00000
    207      34.4620      0.00000
    208      34.4891      0.00000
    209      34.6167      0.00000
    210      34.6825      0.00000
    211      34.7474      0.00000
    212      34.9982      0.00000
    213      35.3503      0.00000
    214      35.4879      0.00000
    215      35.8103      0.00000
    216      35.9380      0.00000
    217      36.0856      0.00000
    218      36.0900      0.00000
    219      36.2509      0.00000
    220      36.3578      0.00000
    221      36.4629      0.00000
    222      36.6665      0.00000
    223      36.6985      0.00000
    224      36.8189      0.00000
    225      37.2671      0.00000
    226      37.3610      0.00000
    227      37.5077      0.00000
    228      37.7678      0.00000
    229      37.8342      0.00000
    230      37.9632      0.00000
    231      38.1891      0.00000
    232      38.3263      0.00000
    233      38.4209      0.00000
    234      38.6104      0.00000
    235      38.7236      0.00000
    236      38.7685      0.00000
    237      38.8330      0.00000
    238      39.0061      0.00000
    239      39.1729      0.00000
    240      39.4188      0.00000
    241      39.5350      0.00000
    242      39.5752      0.00000
    243      39.6519      0.00000
    244      39.8010      0.00000
    245      40.0340      0.00000
    246      40.1733      0.00000
    247      40.3030      0.00000
    248      40.4672      0.00000
    249      40.5579      0.00000
    250      40.6248      0.00000
    251      40.8065      0.00000
    252      41.0147      0.00000
    253      41.1058      0.00000
    254      41.1481      0.00000
    255      41.2889      0.00000
    256      41.3901      0.00000
    257      41.4749      0.00000
    258      41.5334      0.00000
    259      41.5482      0.00000
    260      41.5873      0.00000
    261      41.6124      0.00000
    262      41.6300      0.00000
    263      41.6935      0.00000
    264      41.7405      0.00000
    265      41.8459      0.00000
    266      41.8650      0.00000
    267      41.9178      0.00000
    268      41.9342      0.00000
    269      41.9866      0.00000
    270      42.0022      0.00000
    271      42.0457      0.00000
    272      42.0704      0.00000
    273      42.0873      0.00000
    274      42.1077      0.00000
    275      42.1210      0.00000
    276      42.1715      0.00000
    277      42.1841      0.00000
    278      42.1944      0.00000
    279      42.2050      0.00000
    280      42.2382      0.00000
    281      42.2555      0.00000
    282      42.2918      0.00000
    283      42.3154      0.00000
    284      42.4307      0.00000
    285      42.4404      0.00000
    286      42.4792      0.00000
    287      42.6167      0.00000
    288      42.6971      0.00000
    289      42.7403      0.00000
    290      42.8120      0.00000
    291      42.8497      0.00000
    292      42.9940      0.00000
    293      43.1242      0.00000
    294      43.2468      0.00000
    295      43.5197      0.00000
    296      43.5975      0.00000
    297      43.6569      0.00000
    298      43.7622      0.00000
    299      44.0516      0.00000
    300      44.2537      0.00000
    301      44.3637      0.00000
    302      44.4486      0.00000
    303      44.6014      0.00000
    304      44.9936      0.00000
    305      45.1198      0.00000
    306      45.2174      0.00000
    307      45.3818      0.00000
    308      45.4305      0.00000
    309      45.6182      0.00000
    310      45.9092      0.00000
    311      45.9716      0.00000
    312      46.0514      0.00000
    313      46.1610      0.00000
    314      46.2907      0.00000
    315      46.4914      0.00000
    316      46.5609      0.00000
    317      46.7349      0.00000
    318      46.8676      0.00000
    319      46.9459      0.00000
    320      47.0507      0.00000
    321      47.1142      0.00000
    322      47.2546      0.00000
    323      47.3381      0.00000
    324      47.3618      0.00000
    325      47.3946      0.00000
    326      47.5150      0.00000
    327      47.5693      0.00000
    328      47.5911      0.00000
    329      47.6402      0.00000
    330      47.6876      0.00000
    331      47.7623      0.00000
    332      47.9032      0.00000
    333      47.9507      0.00000
    334      47.9836      0.00000
    335      48.1537      0.00000
    336      48.2290      0.00000
    337      48.3422      0.00000
    338      48.3786      0.00000
    339      48.5912      0.00000
    340      48.6836      0.00000
    341      48.7884      0.00000
    342      48.9948      0.00000
    343      49.3015      0.00000
    344      49.4107      0.00000
    345      49.4812      0.00000
    346      49.6642      0.00000
    347      49.8111      0.00000
    348      50.0581      0.00000
    349      50.1104      0.00000
    350      50.2563      0.00000
    351      50.5122      0.00000
    352      50.6715      0.00000
    353      50.9237      0.00000
    354      51.0521      0.00000
    355      51.2320      0.00000
    356      51.3932      0.00000
    357      51.5275      0.00000
    358      51.5900      0.00000
    359      51.7688      0.00000
    360      51.9710      0.00000
    361      52.0655      0.00000
    362      52.2148      0.00000
    363      52.3433      0.00000
    364      52.3900      0.00000
    365      52.6117      0.00000
    366      52.7459      0.00000
    367      52.9911      0.00000
    368      53.1065      0.00000
    369      53.2553      0.00000
    370      53.3637      0.00000
    371      53.4403      0.00000
    372      53.5211      0.00000
    373      53.6912      0.00000
    374      53.9798      0.00000
    375      54.0224      0.00000
    376      54.0736      0.00000
    377      54.2142      0.00000
    378      54.3484      0.00000
    379      54.4561      0.00000
    380      54.7307      0.00000
    381      54.8733      0.00000
    382      54.9721      0.00000
    383      55.0172      0.00000
    384      55.0951      0.00000
    385      55.1481      0.00000
    386      55.3596      0.00000
    387      55.4736      0.00000
    388      55.6927      0.00000
    389      55.8296      0.00000
    390      56.0080      0.00000
    391      56.1555      0.00000
    392      56.2887      0.00000
    393      56.4261      0.00000
    394      56.5984      0.00000
    395      56.6587      0.00000
    396      56.8747      0.00000
    397      56.8754      0.00000
    398      57.0457      0.00000
    399      57.0925      0.00000
    400      57.3944      0.00000
    401      57.4274      0.00000
    402      57.5011      0.00000
    403      57.6712      0.00000
    404      57.8623      0.00000
    405      57.9619      0.00000
    406      58.0674      0.00000
    407      58.2020      0.00000
    408      58.3333      0.00000
    409      58.6306      0.00000
    410      58.6672      0.00000
    411      58.7563      0.00000
    412      58.9043      0.00000
    413      59.0309      0.00000
    414      59.1875      0.00000
    415      59.3234      0.00000
    416      59.3949      0.00000
    417      59.5889      0.00000
    418      59.8014      0.00000
    419      59.9069      0.00000
    420      60.0013      0.00000
    421      60.2345      0.00000
    422      60.3207      0.00000
    423      60.4049      0.00000
    424      60.6606      0.00000
    425      60.7914      0.00000
    426      60.8368      0.00000
    427      60.9217      0.00000
    428      61.0374      0.00000
    429      61.2714      0.00000
    430      61.2843      0.00000
    431      61.5113      0.00000
    432      61.6665      0.00000
    433      61.7696      0.00000
    434      61.8025      0.00000
    435      62.0108      0.00000
    436      62.1434      0.00000
    437      62.2509      0.00000
    438      62.3423      0.00000
    439      62.4725      0.00000
    440      62.6977      0.00000
    441      62.8269      0.00000
    442      63.0315      0.00000
    443      63.0931      0.00000
    444      63.2933      0.00000
    445      63.3589      0.00000
    446      63.6528      0.00000
    447      63.6811      0.00000
    448      63.7456      0.00000
    449      63.8640      0.00000
    450      63.9811      0.00000
    451      64.1255      0.00000
    452      64.1870      0.00000
    453      64.2980      0.00000
    454      64.4656      0.00000
    455      64.5111      0.00000
    456      64.5738      0.00000
    457      64.7149      0.00000
    458      64.7947      0.00000
    459      64.8791      0.00000
    460      65.0731      0.00000
    461      65.1022      0.00000
    462      65.3470      0.00000
    463      65.4871      0.00000
    464      65.6033      0.00000
    465      65.8168      0.00000
    466      66.0032      0.00000
    467      66.0784      0.00000
    468      66.1914      0.00000
    469      66.3726      0.00000
    470      66.4708      0.00000
    471      66.5637      0.00000
    472      66.8614      0.00000
    473      67.0097      0.00000
    474      67.3388      0.00000
    475      67.4727      0.00000
    476      67.5579      0.00000
    477      67.7989      0.00000
    478      68.0780      0.00000
    479      68.2555      0.00000
    480      68.5208      0.00000
    481      68.7296      0.00000
    482      68.8673      0.00000
    483      69.1907      0.00000
    484      69.3288      0.00000
    485      69.4813      0.00000
    486      69.7062      0.00000
    487      69.8301      0.00000
    488      70.0710      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   0.028   0.026  -0.026  -0.005  -7.491   0.028   0.026
  0.028  -7.232  -0.007  -0.026   0.016   0.028  -7.457  -0.007
  0.026  -0.007  -7.250   0.005   0.010   0.026  -0.007  -7.475
 -0.026  -0.026   0.005  -7.266   0.021  -0.026  -0.026   0.005
 -0.005   0.016   0.010   0.021  -7.266  -0.005   0.015   0.010
 -7.491   0.028   0.026  -0.026  -0.005  -7.705   0.027   0.025
  0.028  -7.457  -0.007  -0.026   0.015   0.027  -7.672  -0.007
  0.026  -0.007  -7.475   0.005   0.010   0.025  -0.007  -7.690
 -0.026  -0.026   0.005  -7.490   0.021  -0.026  -0.026   0.005
 -0.005   0.015   0.010   0.021  -7.491  -0.005   0.015   0.010
  0.020   0.013  -0.009  -0.022   0.011   0.020   0.013  -0.009
  0.040   0.027  -0.019  -0.044   0.022   0.041   0.027  -0.019
  0.025  -0.015  -0.008  -0.003  -0.010   0.025  -0.015  -0.008
 -0.003   0.013  -0.016   0.026   0.000  -0.003   0.013  -0.016
  0.017  -0.003  -0.014  -0.015   0.025   0.017  -0.003  -0.014
  0.034  -0.021  -0.011  -0.004  -0.015   0.034  -0.021  -0.011
 -0.004   0.019  -0.022   0.035   0.000  -0.004   0.019  -0.022
  0.024  -0.004  -0.019  -0.021   0.033   0.024  -0.004  -0.019
 total augmentation occupancy for first ion, spin component:           1
  2.286  -0.366  -0.223   0.036  -0.229  -3.315   0.477   0.287  -0.028   0.252  -0.187  -0.015  -0.072   0.010  -0.048   0.001
 -0.366   1.573  -0.034   0.203   0.134   0.470  -2.522   0.057  -0.286  -0.151   0.213  -0.011   0.039  -0.030   0.020  -0.000
 -0.223  -0.034   1.744  -0.359   0.020   0.303   0.050  -2.502   0.465   0.088   0.084   0.000  -0.013   0.018   0.029   0.002
  0.036   0.203  -0.359   2.011  -0.047  -0.023  -0.290   0.449  -3.088   0.137   0.241   0.012   0.006  -0.062   0.058   0.002
 -0.229   0.134   0.020  -0.047   1.825   0.257  -0.149   0.084   0.146  -2.884  -0.023  -0.018  -0.032  -0.005  -0.038   0.004
 -3.315   0.470   0.303  -0.023   0.257   5.198  -0.448  -0.379  -0.163  -0.297   0.206   0.039   0.101  -0.018   0.039   0.001
  0.477  -2.522   0.050  -0.290  -0.149  -0.448   4.503  -0.043   0.301   0.126  -0.230   0.034  -0.048   0.071  -0.036  -0.001
  0.287   0.057  -2.502   0.449   0.084  -0.379  -0.043   4.137  -0.589  -0.255  -0.147  -0.008  -0.008  -0.069  -0.045  -0.001
 -0.028  -0.286   0.465  -3.088   0.146  -0.163   0.301  -0.589   5.024  -0.291  -0.229  -0.037  -0.026   0.070  -0.048  -0.002
  0.252  -0.151   0.088   0.137  -2.884  -0.297   0.126  -0.255  -0.291   4.889   0.063   0.031  -0.006  -0.006   0.065  -0.001
 -0.187   0.213   0.084   0.241  -0.023   0.206  -0.230  -0.147  -0.229   0.063   2.010  -0.083   0.040  -0.033   0.022  -0.001
 -0.015  -0.011   0.000   0.012  -0.018   0.039   0.034  -0.008  -0.037   0.031  -0.083   0.006   0.001   0.002  -0.002  -0.000
 -0.072   0.039  -0.013   0.006  -0.032   0.101  -0.048  -0.008  -0.026  -0.006   0.040   0.001   0.310  -0.008  -0.010  -0.034
  0.010  -0.030   0.018  -0.062  -0.005  -0.018   0.071  -0.069   0.070  -0.006  -0.033   0.002  -0.008   0.249  -0.023   0.001
 -0.048   0.020   0.029   0.058  -0.038   0.039  -0.036  -0.045  -0.048   0.065   0.022  -0.002  -0.010  -0.023   0.324   0.002
  0.001  -0.000   0.002   0.002   0.004   0.001  -0.001  -0.001  -0.002  -0.001  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.002  -0.001   0.001  -0.000   0.001  -0.003  -0.001   0.002   0.005  -0.000   0.002  -0.000   0.001  -0.028   0.001  -0.000
 -0.000   0.001  -0.000  -0.002  -0.003   0.005  -0.000  -0.002  -0.003   0.006   0.003   0.000   0.002   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.413E+02 -.293E+02 -.567E+02   -.424E+02 0.291E+02 0.572E+02   0.407E+00 -.121E+01 0.115E+01   -.304E-03 0.105E-02 -.400E-02
   -.590E+02 0.184E+02 -.246E+02   0.591E+02 -.185E+02 0.250E+02   0.166E+01 -.161E+00 -.644E+00   0.237E-02 -.118E-03 -.280E-02
   -.357E+02 -.132E+02 -.796E+00   0.351E+02 0.131E+02 -.728E+00   0.382E+00 -.701E+00 0.403E-01   0.413E-02 0.419E-04 -.287E-02
   0.783E+02 -.443E+02 0.223E+02   -.796E+02 0.450E+02 -.236E+02   0.898E+00 0.949E+00 -.842E+00   -.419E-02 0.183E-02 0.169E-02
   -.264E+00 0.109E+03 -.962E+02   0.269E+00 -.112E+03 0.979E+02   0.965E-01 0.104E+01 -.283E+00   -.689E-02 -.460E-02 -.814E-02
   0.594E+01 -.101E+03 0.987E+02   -.501E+01 0.996E+02 -.989E+02   -.126E+01 -.936E-01 0.253E-01   -.687E-02 0.738E-02 0.912E-02
   -.126E+03 -.105E+02 0.704E+01   0.128E+03 0.142E+02 -.685E+01   -.924E-01 -.173E+01 -.546E+00   0.832E-02 -.220E-02 0.598E-02
   0.147E+03 0.167E+02 0.744E+02   -.148E+03 -.158E+02 -.771E+02   0.675E+00 -.320E+00 0.599E-01   -.717E-02 -.480E-02 0.564E-02
   0.164E+02 0.405E+02 -.393E+02   -.159E+02 -.394E+02 0.404E+02   -.768E+00 0.309E+00 -.657E+00   0.203E-02 -.277E-02 -.338E-02
   -.303E+02 0.426E+02 0.497E+02   0.306E+02 -.428E+02 -.506E+02   -.653E-01 -.182E+01 0.257E+00   -.329E-03 -.320E-03 0.490E-02
   0.596E+02 0.254E+01 -.108E+02   -.589E+02 -.227E+01 0.111E+02   -.147E+01 -.189E+00 -.645E+00   -.317E-02 0.903E-03 -.136E-02
   -.409E+02 -.512E+02 0.227E+02   0.399E+02 0.515E+02 -.221E+02   0.436E+00 0.812E+00 0.871E+00   0.432E-02 0.186E-02 0.443E-02
   -.228E+02 0.616E+02 0.294E+02   0.238E+02 -.616E+02 -.304E+02   0.480E+00 0.194E+00 0.573E+00   0.437E-02 -.248E-02 0.335E-02
   -.984E+01 -.393E+02 -.676E+02   0.110E+02 0.383E+02 0.687E+02   -.245E+00 0.449E+00 0.143E+01   -.397E-02 0.312E-02 -.435E-02
   0.337E+02 0.166E+02 -.108E+02   -.344E+02 -.165E+02 0.126E+02   0.216E-02 0.170E+01 -.690E+00   -.473E-02 -.259E-02 -.106E-02
   -.567E+02 -.186E+02 0.122E+01   0.571E+02 0.177E+02 -.254E+01   -.167E+01 -.410E+00 0.121E+01   0.511E-02 0.207E-02 -.404E-02
 -----------------------------------------------------------------------------------------------
   0.538E+00 0.118E+01 -.131E+01   -.711E-13 -.426E-13 0.515E-13   -.532E+00 -.117E+01 0.132E+01   -.698E-02 -.163E-02 0.312E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.26055      2.39664      0.95179        -0.642634     -1.475709      1.632862
      4.96720      5.08148      1.90104         1.758295     -0.220602     -0.195966
      5.39080      1.86226      1.73864        -0.197018     -0.785734     -1.486386
      1.75766      4.17626      5.43801        -0.384992      1.620166     -2.120169
      3.43754      6.29386      0.04667         0.094251     -1.130190      1.371332
      3.54125      3.13706      3.61481        -0.329406     -1.083210     -0.103287
      5.31404      1.37691      5.16762         1.603242      2.002549     -0.345592
      2.04000      1.20209      4.87811        -0.984952      0.562366     -2.608903
      0.52239      6.22437      0.15015        -0.292688      1.381257      0.376175
      4.21036      5.65877      4.23239         0.209709     -1.988440     -0.631525
      2.00427      4.78006      2.14129        -0.766003      0.079903     -0.411744
      6.44207      3.37808      3.50117        -0.528918      1.056063      1.461760
      0.20897      0.23519      3.06604         1.488745      0.206112     -0.457489
      3.45135      3.07273      0.14809         0.950026     -0.588322      2.521130
      3.03866      0.75808      2.31252        -0.721693      1.751968      1.116246
      5.64808      4.10984      6.20267        -1.256745     -1.385740     -0.113489
 -----------------------------------------------------------------------------------
    total drift:                               -0.000782      0.002438      0.004955


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.76235899 eV

  energy  without entropy=     -175.76741180  energy(sigma->0) =     -175.76404326
 
 d Force =-0.9713479E-02[-0.210E-01, 0.157E-02]  d Energy =-0.9619286E-02-0.942E-04
 d Force = 0.1355478E+01[ 0.121E+01, 0.150E+01]  d Ewald  = 0.1355353E+01 0.125E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.762359  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.823447 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
     LOOP+:  cpu time    3.54: real time    3.56


----------------------------------------- Iteration   33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.40: real time    1.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.1098670E-01  (-0.1252608E-03)
 number of electron     112.0000004 magnetization 
 augmentation part       25.2092332 magnetization 

 Broyden mixing:
  rms(total) = 0.23690E-02    rms(broyden)= 0.23639E-02
  rms(prec ) = 0.27697E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6506.00723095
  -Hartree energ DENC   =      -974.13929352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03926221
  PAW double counting   =     15334.15045438   -14481.90515673
  entropy T*S    EENTRO =         0.00503994
  eigenvalues    EBANDS =      -257.14706462
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.75138323 eV

  energy without entropy =     -175.75642318  energy(sigma->0) =     -175.75306322


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4045114E-03  (-0.4590488E-03)
 number of electron     112.0000004 magnetization 
 augmentation part       25.2092590 magnetization 

 Broyden mixing:
  rms(total) = 0.18499E-02    rms(broyden)= 0.18469E-02
  rms(prec ) = 0.26652E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  0.7976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6506.00723095
  -Hartree energ DENC   =      -974.15311233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03875428
  PAW double counting   =     15334.44534667   -14482.19892187
  entropy T*S    EENTRO =         0.00504061
  eigenvalues    EBANDS =      -257.13528605
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.75178775 eV

  energy without entropy =     -175.75682835  energy(sigma->0) =     -175.75346795


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




----------------------------------------- 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    0.64: real time    0.65

 eigenvalue-minimisations  :   838
 total energy-change (2. order) : 0.6521727E-05  (-0.1112768E-04)
 number of electron     112.0000004 magnetization 
 augmentation part       25.2092590 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6506.00723095
  -Hartree energ DENC   =      -974.14591880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03905656
  PAW double counting   =     15334.52759831   -14482.28115783
  entropy T*S    EENTRO =         0.00503996
  eigenvalues    EBANDS =      -257.14218583
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.75178122 eV

  energy without entropy =     -175.75682119  energy(sigma->0) =     -175.75346121


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




 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 -36.6458       2 -36.5348       3 -36.6144       4 -36.4930       5 -33.5924
       6 -34.1105       7 -34.0514       8 -33.7248       9 -34.8827      10 -34.1531
      11 -34.9125      12 -34.8692      13 -38.9087      14 -38.9788      15 -38.4308
      16 -38.3466
 
 
 
 E-fermi :   6.5505     XC(G=0): -12.6530     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7111      2.00000
      2     -24.6919      2.00000
      3     -24.6119      2.00000
      4     -24.4940      2.00000
      5     -24.4352      2.00000
      6     -24.3617      2.00000
      7     -24.2473      2.00000
      8     -24.1602      2.00000
      9     -24.0398      2.00000
     10     -23.9463      2.00000
     11     -23.8952      2.00000
     12     -23.4606      2.00000
     13      -1.3514      2.00000
     14       1.2313      2.00000
     15       1.3620      2.00000
     16       1.5431      2.00000
     17       1.6875      2.00000
     18       1.8016      2.00000
     19       1.8967      2.00000
     20       2.1159      2.00000
     21       2.1580      2.00000
     22       2.3535      2.00000
     23       2.3747      2.00000
     24       2.6154      2.00000
     25       2.6656      2.00000
     26       2.7761      2.00000
     27       2.8855      2.00000
     28       2.9983      2.00000
     29       3.2168      2.00000
     30       3.2475      2.00000
     31       3.4649      2.00000
     32       3.5614      2.00000
     33       3.6477      2.00000
     34       3.8137      2.00000
     35       3.8585      2.00000
     36       3.9919      2.00000
     37       4.0610      2.00000
     38       4.2105      2.00000
     39       4.2861      2.00000
     40       4.3269      2.00000
     41       4.4325      2.00000
     42       4.5074      2.00000
     43       4.7533      2.00000
     44       4.8180      2.00000
     45       4.9082      2.00000
     46       4.9691      2.00000
     47       5.0625      2.00000
     48       5.1844      2.00000
     49       5.3915      2.00000
     50       5.6153      2.00000
     51       5.7328      2.00000
     52       5.8605      2.00000
     53       5.8819      2.00000
     54       5.9565      2.00000
     55       6.1316      2.00000
     56       6.4780      2.00012
     57       6.8153     -0.00012
     58       6.9084     -0.00000
     59       7.1058     -0.00000
     60       7.3313     -0.00000
     61       7.3545     -0.00000
     62       7.4816     -0.00000
     63       7.6489     -0.00000
     64       7.7099     -0.00000
     65       7.8534     -0.00000
     66       7.9768     -0.00000
     67       8.0859     -0.00000
     68       8.1733     -0.00000
     69       8.3084     -0.00000
     70       8.3711     -0.00000
     71       8.5304     -0.00000
     72       8.7094     -0.00000
     73       8.7656     -0.00000
     74       8.7877     -0.00000
     75       8.9886      0.00000
     76       9.1565      0.00000
     77       9.3076      0.00000
     78       9.4458      0.00000
     79       9.5365      0.00000
     80       9.7203      0.00000
     81       9.8252      0.00000
     82       9.9290      0.00000
     83      10.0479      0.00000
     84      10.1115      0.00000
     85      10.1502      0.00000
     86      10.2344      0.00000
     87      10.3197      0.00000
     88      10.4653      0.00000
     89      10.6128      0.00000
     90      10.7159      0.00000
     91      10.7613      0.00000
     92      10.9643      0.00000
     93      11.0410      0.00000
     94      11.1909      0.00000
     95      11.2711      0.00000
     96      11.4615      0.00000
     97      11.5068      0.00000
     98      11.6410      0.00000
     99      11.9121      0.00000
    100      12.0626      0.00000
    101      12.1040      0.00000
    102      12.3359      0.00000
    103      12.5757      0.00000
    104      13.1138      0.00000
    105      13.7462      0.00000
    106      14.4747      0.00000
    107      15.0011      0.00000
    108      15.9074      0.00000
    109      16.2053      0.00000
    110      16.5498      0.00000
    111      16.7315      0.00000
    112      16.9199      0.00000
    113      17.0183      0.00000
    114      17.4916      0.00000
    115      17.6131      0.00000
    116      17.8968      0.00000
    117      18.1083      0.00000
    118      18.7025      0.00000
    119      18.9186      0.00000
    120      19.0833      0.00000
    121      19.2594      0.00000
    122      19.4991      0.00000
    123      19.7094      0.00000
    124      20.0472      0.00000
    125      20.0860      0.00000
    126      20.1489      0.00000
    127      20.1562      0.00000
    128      20.4090      0.00000
    129      20.6104      0.00000
    130      20.8239      0.00000
    131      20.8813      0.00000
    132      20.9359      0.00000
    133      21.2744      0.00000
    134      21.6383      0.00000
    135      21.7645      0.00000
    136      21.9178      0.00000
    137      22.1204      0.00000
    138      22.1622      0.00000
    139      22.4041      0.00000
    140      22.7226      0.00000
    141      22.8839      0.00000
    142      22.9742      0.00000
    143      23.1077      0.00000
    144      23.3430      0.00000
    145      23.4399      0.00000
    146      23.7427      0.00000
    147      23.7929      0.00000
    148      23.9790      0.00000
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    442      63.0232      0.00000
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    447      63.6924      0.00000
    448      63.7585      0.00000
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    450      63.9920      0.00000
    451      64.1248      0.00000
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    454      64.4647      0.00000
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    478      68.0751      0.00000
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    482      68.8744      0.00000
    483      69.2699      0.00000
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    486      69.7638      0.00000
    487      69.8360      0.00000
    488      70.1093      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   0.028   0.026  -0.026  -0.005  -7.491   0.028   0.026
  0.028  -7.232  -0.007  -0.026   0.015   0.028  -7.457  -0.007
  0.026  -0.007  -7.251   0.005   0.010   0.026  -0.007  -7.476
 -0.026  -0.026   0.005  -7.266   0.021  -0.026  -0.026   0.005
 -0.005   0.015   0.010   0.021  -7.266  -0.005   0.015   0.010
 -7.491   0.028   0.026  -0.026  -0.005  -7.705   0.027   0.026
  0.028  -7.457  -0.007  -0.026   0.015   0.027  -7.672  -0.007
  0.026  -0.007  -7.476   0.005   0.010   0.026  -0.007  -7.690
 -0.026  -0.026   0.005  -7.491   0.021  -0.025  -0.026   0.005
 -0.005   0.015   0.010   0.021  -7.490  -0.005   0.015   0.009
  0.020   0.013  -0.009  -0.021   0.011   0.020   0.013  -0.009
  0.040   0.027  -0.018  -0.044   0.022   0.041   0.026  -0.019
  0.028  -0.017  -0.009  -0.003  -0.011   0.028  -0.017  -0.009
 -0.003   0.015  -0.018   0.029  -0.000  -0.003   0.015  -0.018
  0.019  -0.003  -0.016  -0.017   0.028   0.019  -0.003  -0.016
  0.038  -0.023  -0.013  -0.004  -0.017   0.038  -0.023  -0.013
 -0.004   0.022  -0.025   0.039  -0.000  -0.004   0.022  -0.025
  0.027  -0.004  -0.021  -0.024   0.038   0.027  -0.004  -0.021
 total augmentation occupancy for first ion, spin component:           1
  2.288  -0.354  -0.223   0.029  -0.228  -3.320   0.462   0.289  -0.018   0.248  -0.185  -0.016  -0.077   0.009  -0.052   0.001
 -0.354   1.572  -0.031   0.203   0.136   0.457  -2.522   0.053  -0.287  -0.154   0.218  -0.011   0.042  -0.033   0.019  -0.000
 -0.223  -0.031   1.756  -0.356   0.028   0.304   0.046  -2.519   0.459   0.077   0.081   0.000  -0.009   0.023   0.027   0.002
  0.029   0.203  -0.356   2.016  -0.048  -0.013  -0.289   0.443  -3.093   0.138   0.234   0.012   0.004  -0.069   0.058   0.002
 -0.228   0.136   0.028  -0.048   1.827   0.253  -0.152   0.073   0.147  -2.886  -0.026  -0.018  -0.028  -0.005  -0.038   0.004
 -3.320   0.457   0.304  -0.013   0.253   5.205  -0.432  -0.382  -0.174  -0.291   0.203   0.040   0.107  -0.017   0.044   0.002
  0.462  -2.522   0.046  -0.289  -0.152  -0.432   4.505  -0.041   0.300   0.130  -0.238   0.034  -0.053   0.076  -0.035  -0.001
  0.289   0.053  -2.519   0.443   0.073  -0.382  -0.041   4.159  -0.580  -0.242  -0.144  -0.008  -0.011  -0.074  -0.045  -0.001
 -0.018  -0.287   0.459  -3.093   0.147  -0.174   0.300  -0.580   5.027  -0.290  -0.222  -0.037  -0.025   0.079  -0.049  -0.003
  0.248  -0.154   0.077   0.138  -2.886  -0.291   0.130  -0.242  -0.290   4.893   0.062   0.031  -0.011  -0.005   0.066  -0.001
 -0.185   0.218   0.081   0.234  -0.026   0.203  -0.238  -0.144  -0.222   0.062   2.014  -0.083   0.044  -0.036   0.023  -0.001
 -0.016  -0.011   0.000   0.012  -0.018   0.040   0.034  -0.008  -0.037   0.031  -0.083   0.006   0.001   0.002  -0.002  -0.000
 -0.077   0.042  -0.009   0.004  -0.028   0.107  -0.053  -0.011  -0.025  -0.011   0.044   0.001   0.310  -0.008  -0.010  -0.034
  0.009  -0.033   0.023  -0.069  -0.005  -0.017   0.076  -0.074   0.079  -0.005  -0.036   0.002  -0.008   0.249  -0.022   0.001
 -0.052   0.019   0.027   0.058  -0.038   0.044  -0.035  -0.045  -0.049   0.066   0.023  -0.002  -0.010  -0.022   0.324   0.002
  0.001  -0.000   0.002   0.002   0.004   0.002  -0.001  -0.001  -0.003  -0.001  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.002  -0.001   0.001  -0.001   0.001  -0.004  -0.001   0.001   0.006  -0.001   0.002  -0.000   0.001  -0.028   0.001  -0.000
 -0.000   0.001   0.001  -0.001  -0.004   0.006  -0.001  -0.003  -0.004   0.008   0.004   0.000   0.002   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.432E+02 -.280E+02 -.574E+02   -.445E+02 0.277E+02 0.580E+02   0.399E+00 -.128E+01 0.119E+01   -.415E-03 0.335E-02 -.350E-02
   -.600E+02 0.204E+02 -.279E+02   0.601E+02 -.205E+02 0.286E+02   0.169E+01 -.270E+00 -.594E+00   0.173E-02 -.292E-02 -.205E-02
   -.370E+02 -.143E+02 -.186E+01   0.366E+02 0.142E+02 0.464E+00   0.362E+00 -.633E+00 0.713E-01   0.471E-02 0.260E-02 -.268E-02
   0.772E+02 -.461E+02 0.224E+02   -.784E+02 0.468E+02 -.237E+02   0.980E+00 0.101E+01 -.898E+00   -.358E-02 -.413E-03 0.164E-02
   0.161E+01 0.107E+03 -.918E+02   -.186E+01 -.109E+03 0.931E+02   0.112E+00 0.100E+01 -.121E+00   -.488E-02 -.762E-02 -.409E-02
   0.254E+01 -.101E+03 0.972E+02   -.145E+01 0.100E+03 -.973E+02   -.126E+01 -.600E-01 0.441E-01   -.376E-02 0.633E-02 0.682E-02
   -.124E+03 -.122E+02 0.833E+01   0.126E+03 0.159E+02 -.813E+01   -.612E-01 -.167E+01 -.553E+00   0.790E-02 0.410E-02 0.642E-02
   0.144E+03 0.194E+02 0.716E+02   -.146E+03 -.187E+02 -.740E+02   0.649E+00 -.251E+00 -.695E-01   -.575E-02 0.115E-02 0.755E-02
   0.154E+02 0.395E+02 -.388E+02   -.149E+02 -.383E+02 0.399E+02   -.705E+00 0.312E+00 -.634E+00   0.146E-02 -.276E-02 -.241E-02
   -.302E+02 0.432E+02 0.495E+02   0.305E+02 -.434E+02 -.504E+02   0.169E-02 -.180E+01 0.257E+00   -.293E-03 -.237E-02 0.420E-02
   0.603E+02 0.173E+01 -.109E+02   -.597E+02 -.147E+01 0.111E+02   -.149E+01 -.116E+00 -.687E+00   -.312E-02 -.226E-02 -.136E-02
   -.380E+02 -.513E+02 0.236E+02   0.370E+02 0.515E+02 -.231E+02   0.344E+00 0.777E+00 0.835E+00   0.390E-02 0.173E-02 0.307E-02
   -.222E+02 0.616E+02 0.297E+02   0.231E+02 -.616E+02 -.308E+02   0.447E+00 0.223E+00 0.526E+00   0.282E-02 -.180E-02 0.185E-02
   -.112E+02 -.386E+02 -.656E+02   0.125E+02 0.375E+02 0.667E+02   -.287E+00 0.408E+00 0.140E+01   -.530E-02 0.282E-02 -.327E-02
   0.341E+02 0.165E+02 -.116E+02   -.348E+02 -.164E+02 0.134E+02   -.806E-02 0.167E+01 -.648E+00   -.327E-02 0.926E-04 -.214E-02
   -.557E+02 -.168E+02 0.248E+01   0.561E+02 0.157E+02 -.389E+01   -.173E+01 -.360E+00 0.110E+01   0.534E-02 0.343E-03 -.377E-02
 -----------------------------------------------------------------------------------------------
   0.561E+00 0.103E+01 -.122E+01   -.213E-13 -.622E-13 0.373E-13   -.559E+00 -.103E+01 0.122E+01   -.248E-02 0.239E-02 0.630E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.26755      2.40057      0.94600        -0.817743     -1.639806      1.767647
      4.96724      5.09313      1.89316         1.767710     -0.340177      0.099916
      5.38554      1.85785      1.73343        -0.057644     -0.726889     -1.331494
      1.75168      4.16972      5.44138        -0.236441      1.707817     -2.208717
      3.44580      6.29296      0.05370        -0.140866     -1.053465      1.167707
      3.52762      3.13734      3.60633        -0.171888     -1.065509     -0.033736
      5.31417      1.37534      5.16011         1.599726      2.072561     -0.341418
      2.03854      1.20639      4.87575        -0.875447      0.457662     -2.523610
      0.52218      6.22236      0.14629        -0.218362      1.435651      0.400592
      4.20431      5.65541      4.23475         0.303684     -1.975017     -0.657796
      2.00613      4.77841      2.13848        -0.854421      0.143840     -0.439660
      6.44699      3.37899      3.50616        -0.629792      0.989158      1.341528
      0.21165      0.23358      3.06803         1.376898      0.259546     -0.543398
      3.45399      3.07736      0.14959         0.978375     -0.626341      2.450993
      3.03382      0.75503      2.31196        -0.689813      1.765826      1.176569
      5.65264      4.11242      6.21282        -1.334458     -1.403489     -0.318694
 -----------------------------------------------------------------------------------
    total drift:                               -0.000482      0.001367      0.006430


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.75178122 eV

  energy  without entropy=     -175.75682119  energy(sigma->0) =     -175.75346121
 
 d Force =-0.1071956E-01[-0.221E-01, 0.672E-03]  d Energy =-0.1057776E-01-0.142E-03
 d Force = 0.1560140E+01[ 0.141E+01, 0.171E+01]  d Ewald  = 0.1560024E+01 0.116E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.751781  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.812869 eV

  maximum distance moved by ions :      0.25E-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= 1.991 BETA=-0.998
     LOOP+:  cpu time    3.52: real time    3.53


----------------------------------------- Iteration   34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: real time    1.34
       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  :  1616
 total energy-change (2. order) : 0.1270036E-01  (-0.1242241E-03)
 number of electron     112.0000020 magnetization 
 augmentation part       25.2088913 magnetization 

 Broyden mixing:
  rms(total) = 0.43081E-02    rms(broyden)= 0.42740E-02
  rms(prec ) = 0.66016E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6507.74249170
  -Hartree energ DENC   =      -972.21355360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04425719
  PAW double counting   =     15326.42854646   -14474.20601281
  entropy T*S    EENTRO =         0.00756338
  eigenvalues    EBANDS =      -257.30001239
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.73908738 eV

  energy without entropy =     -175.74665076  energy(sigma->0) =     -175.74160851


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




----------------------------------------- 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    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.9101284E-03  (-0.4389493E-03)
 number of electron     112.0000020 magnetization 
 augmentation part       25.2079860 magnetization 

 Broyden mixing:
  rms(total) = 0.47699E-02    rms(broyden)= 0.47490E-02
  rms(prec ) = 0.10440E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4700
  0.4700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6507.74249170
  -Hartree energ DENC   =      -972.22063674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04466534
  PAW double counting   =     15326.49636980   -14474.27178751
  entropy T*S    EENTRO =         0.00502422
  eigenvalues    EBANDS =      -257.29294071
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.73999751 eV

  energy without entropy =     -175.74502173  energy(sigma->0) =     -175.74167225


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




----------------------------------------- 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    0.35: 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  :   868
 total energy-change (2. order) : 0.5107718E-04  (-0.1027801E-04)
 number of electron     112.0000020 magnetization 
 augmentation part       25.2079860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6507.74249170
  -Hartree energ DENC   =      -972.22813007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04398700
  PAW double counting   =     15326.55881542   -14474.33384221
  entropy T*S    EENTRO =         0.00502672
  eigenvalues    EBANDS =      -257.28646806
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.73994644 eV

  energy without entropy =     -175.74497316  energy(sigma->0) =     -175.74162201


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




 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 -36.5225       3 -36.6264       4 -36.4877       5 -33.5980
       6 -34.1054       7 -34.0631       8 -33.7328       9 -34.8798      10 -34.1622
      11 -34.8944      12 -34.8886      13 -38.9103      14 -38.9832      15 -38.4274
      16 -38.3433
 
 
 
 E-fermi :   6.5399     XC(G=0): -12.6533     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7109      2.00000
      2     -24.6845      2.00000
      3     -24.6136      2.00000
      4     -24.4927      2.00000
      5     -24.4277      2.00000
      6     -24.3673      2.00000
      7     -24.2522      2.00000
      8     -24.1627      2.00000
      9     -24.0486      2.00000
     10     -23.9478      2.00000
     11     -23.9044      2.00000
     12     -23.4884      2.00000
     13      -1.3512      2.00000
     14       1.2252      2.00000
     15       1.3590      2.00000
     16       1.5418      2.00000
     17       1.6883      2.00000
     18       1.8028      2.00000
     19       1.8897      2.00000
     20       2.1165      2.00000
     21       2.1560      2.00000
     22       2.3599      2.00000
     23       2.3793      2.00000
     24       2.6139      2.00000
     25       2.6674      2.00000
     26       2.7702      2.00000
     27       2.8785      2.00000
     28       2.9979      2.00000
     29       3.2188      2.00000
     30       3.2486      2.00000
     31       3.4632      2.00000
     32       3.5509      2.00000
     33       3.6491      2.00000
     34       3.8082      2.00000
     35       3.8545      2.00000
     36       3.9942      2.00000
     37       4.0599      2.00000
     38       4.2153      2.00000
     39       4.2825      2.00000
     40       4.3322      2.00000
     41       4.4402      2.00000
     42       4.5080      2.00000
     43       4.7540      2.00000
     44       4.8137      2.00000
     45       4.9142      2.00000
     46       4.9780      2.00000
     47       5.0666      2.00000
     48       5.1735      2.00000
     49       5.3977      2.00000
     50       5.6110      2.00000
     51       5.7415      2.00000
     52       5.8611      2.00000
     53       5.8900      2.00000
     54       5.9518      2.00000
     55       6.1161      2.00000
     56       6.4673      2.00008
     57       6.8103     -0.00008
     58       6.9046     -0.00000
     59       7.0990     -0.00000
     60       7.3387     -0.00000
     61       7.3598     -0.00000
     62       7.4782     -0.00000
     63       7.6629     -0.00000
     64       7.7000     -0.00000
     65       7.8467     -0.00000
     66       7.9831     -0.00000
     67       8.0884     -0.00000
     68       8.1605     -0.00000
     69       8.3055     -0.00000
     70       8.3831     -0.00000
     71       8.5278     -0.00000
     72       8.7025     -0.00000
     73       8.7605     -0.00000
     74       8.7951     -0.00000
     75       8.9725      0.00000
     76       9.1631      0.00000
     77       9.3078      0.00000
     78       9.4472      0.00000
     79       9.5341      0.00000
     80       9.7277      0.00000
     81       9.8238      0.00000
     82       9.9230      0.00000
     83      10.0516      0.00000
     84      10.1213      0.00000
     85      10.1330      0.00000
     86      10.2301      0.00000
     87      10.3317      0.00000
     88      10.4591      0.00000
     89      10.6169      0.00000
     90      10.7120      0.00000
     91      10.7545      0.00000
     92      10.9793      0.00000
     93      11.0474      0.00000
     94      11.2066      0.00000
     95      11.2797      0.00000
     96      11.4494      0.00000
     97      11.5093      0.00000
     98      11.6281      0.00000
     99      11.9094      0.00000
    100      12.0715      0.00000
    101      12.0958      0.00000
    102      12.3358      0.00000
    103      12.5683      0.00000
    104      13.1034      0.00000
    105      13.7324      0.00000
    106      14.4915      0.00000
    107      15.0184      0.00000
    108      15.9270      0.00000
    109      16.2131      0.00000
    110      16.5495      0.00000
    111      16.7357      0.00000
    112      16.9224      0.00000
    113      17.0121      0.00000
    114      17.4984      0.00000
    115      17.6092      0.00000
    116      17.8893      0.00000
    117      18.1177      0.00000
    118      18.6995      0.00000
    119      18.8952      0.00000
    120      19.0631      0.00000
    121      19.2442      0.00000
    122      19.5097      0.00000
    123      19.6902      0.00000
    124      20.0440      0.00000
    125      20.1033      0.00000
    126      20.1300      0.00000
    127      20.1553      0.00000
    128      20.4101      0.00000
    129      20.5908      0.00000
    130      20.8209      0.00000
    131      20.8706      0.00000
    132      20.9299      0.00000
    133      21.2608      0.00000
    134      21.6402      0.00000
    135      21.7693      0.00000
    136      21.9394      0.00000
    137      22.1141      0.00000
    138      22.1538      0.00000
    139      22.3934      0.00000
    140      22.7439      0.00000
    141      22.8751      0.00000
    142      22.9736      0.00000
    143      23.1096      0.00000
    144      23.3376      0.00000
    145      23.4488      0.00000
    146      23.7449      0.00000
    147      23.8231      0.00000
    148      23.9767      0.00000
    149      24.1837      0.00000
    150      24.3564      0.00000
    151      24.5213      0.00000
    152      24.8283      0.00000
    153      25.0326      0.00000
    154      25.1280      0.00000
    155      25.3223      0.00000
    156      25.4149      0.00000
    157      25.6015      0.00000
    158      25.7605      0.00000
    159      26.0770      0.00000
    160      26.1885      0.00000
    161      26.2976      0.00000
    162      26.8264      0.00000
    163      26.9088      0.00000
    164      27.0201      0.00000
    165      27.0711      0.00000
    166      27.5435      0.00000
    167      27.7582      0.00000
    168      27.9030      0.00000
    169      28.1468      0.00000
    170      28.3166      0.00000
    171      28.3745      0.00000
    172      28.5573      0.00000
    173      28.7659      0.00000
    174      28.9788      0.00000
    175      29.0803      0.00000
    176      29.3063      0.00000
    177      29.3365      0.00000
    178      29.5959      0.00000
    179      29.8142      0.00000
    180      30.3470      0.00000
    181      30.3650      0.00000
    182      30.6074      0.00000
    183      30.7492      0.00000
    184      30.7911      0.00000
    185      31.1720      0.00000
    186      31.2434      0.00000
    187      31.5464      0.00000
    188      31.6469      0.00000
    189      31.9890      0.00000
    190      32.3302      0.00000
    191      32.3936      0.00000
    192      32.7431      0.00000
    193      32.7476      0.00000
    194      33.0085      0.00000
    195      33.1178      0.00000
    196      33.2368      0.00000
    197      33.5117      0.00000
    198      33.6144      0.00000
    199      33.7086      0.00000
    200      33.7970      0.00000
    201      34.0022      0.00000
    202      34.0838      0.00000
    203      34.1609      0.00000
    204      34.2191      0.00000
    205      34.3011      0.00000
    206      34.3654      0.00000
    207      34.4738      0.00000
    208      34.5275      0.00000
    209      34.6029      0.00000
    210      34.6745      0.00000
    211      34.7820      0.00000
    212      35.0105      0.00000
    213      35.3776      0.00000
    214      35.5077      0.00000
    215      35.8257      0.00000
    216      35.9196      0.00000
    217      36.0555      0.00000
    218      36.0859      0.00000
    219      36.2708      0.00000
    220      36.3022      0.00000
    221      36.4582      0.00000
    222      36.6581      0.00000
    223      36.7187      0.00000
    224      36.8608      0.00000
    225      37.2445      0.00000
    226      37.3804      0.00000
    227      37.4813      0.00000
    228      37.7188      0.00000
    229      37.8496      0.00000
    230      37.9779      0.00000
    231      38.1822      0.00000
    232      38.3253      0.00000
    233      38.4364      0.00000
    234      38.6138      0.00000
    235      38.7209      0.00000
    236      38.7754      0.00000
    237      38.8268      0.00000
    238      39.0144      0.00000
    239      39.1769      0.00000
    240      39.4095      0.00000
    241      39.5365      0.00000
    242      39.5961      0.00000
    243      39.6520      0.00000
    244      39.7983      0.00000
    245      40.0458      0.00000
    246      40.1301      0.00000
    247      40.2653      0.00000
    248      40.4459      0.00000
    249      40.5488      0.00000
    250      40.6068      0.00000
    251      40.7982      0.00000
    252      41.0015      0.00000
    253      41.1325      0.00000
    254      41.1552      0.00000
    255      41.2947      0.00000
    256      41.3758      0.00000
    257      41.4693      0.00000
    258      41.5153      0.00000
    259      41.5591      0.00000
    260      41.5817      0.00000
    261      41.6122      0.00000
    262      41.6316      0.00000
    263      41.6925      0.00000
    264      41.7291      0.00000
    265      41.8501      0.00000
    266      41.8549      0.00000
    267      41.9038      0.00000
    268      41.9396      0.00000
    269      41.9881      0.00000
    270      42.0206      0.00000
    271      42.0448      0.00000
    272      42.0542      0.00000
    273      42.0881      0.00000
    274      42.1102      0.00000
    275      42.1243      0.00000
    276      42.1637      0.00000
    277      42.1836      0.00000
    278      42.1954      0.00000
    279      42.2016      0.00000
    280      42.2332      0.00000
    281      42.2398      0.00000
    282      42.2646      0.00000
    283      42.3074      0.00000
    284      42.4156      0.00000
    285      42.4577      0.00000
    286      42.4788      0.00000
    287      42.6089      0.00000
    288      42.7013      0.00000
    289      42.7271      0.00000
    290      42.8058      0.00000
    291      42.8343      0.00000
    292      42.9901      0.00000
    293      43.1318      0.00000
    294      43.2558      0.00000
    295      43.4732      0.00000
    296      43.5854      0.00000
    297      43.6353      0.00000
    298      43.7950      0.00000
    299      44.1164      0.00000
    300      44.2259      0.00000
    301      44.4197      0.00000
    302      44.4604      0.00000
    303      44.6058      0.00000
    304      44.9776      0.00000
    305      45.1209      0.00000
    306      45.2397      0.00000
    307      45.4221      0.00000
    308      45.4537      0.00000
    309      45.5762      0.00000
    310      45.9198      0.00000
    311      46.0274      0.00000
    312      46.0806      0.00000
    313      46.1447      0.00000
    314      46.2957      0.00000
    315      46.4337      0.00000
    316      46.5871      0.00000
    317      46.7325      0.00000
    318      46.8565      0.00000
    319      46.9512      0.00000
    320      47.0439      0.00000
    321      47.1283      0.00000
    322      47.2451      0.00000
    323      47.3268      0.00000
    324      47.3653      0.00000
    325      47.3952      0.00000
    326      47.5090      0.00000
    327      47.5663      0.00000
    328      47.5851      0.00000
    329      47.6360      0.00000
    330      47.6920      0.00000
    331      47.7821      0.00000
    332      47.9008      0.00000
    333      47.9521      0.00000
    334      47.9945      0.00000
    335      48.1644      0.00000
    336      48.2772      0.00000
    337      48.3081      0.00000
    338      48.3982      0.00000
    339      48.5647      0.00000
    340      48.6757      0.00000
    341      48.7257      0.00000
    342      48.9931      0.00000
    343      49.2808      0.00000
    344      49.4150      0.00000
    345      49.4876      0.00000
    346      49.6921      0.00000
    347      49.8122      0.00000
    348      50.0364      0.00000
    349      50.1347      0.00000
    350      50.2744      0.00000
    351      50.5278      0.00000
    352      50.6774      0.00000
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    354      51.0358      0.00000
    355      51.1834      0.00000
    356      51.4273      0.00000
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    358      51.5933      0.00000
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    360      51.9704      0.00000
    361      52.0807      0.00000
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    367      52.9424      0.00000
    368      53.1091      0.00000
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    380      54.7755      0.00000
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    382      54.9908      0.00000
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    384      55.0916      0.00000
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    389      55.8151      0.00000
    390      56.0263      0.00000
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    394      56.5993      0.00000
    395      56.6643      0.00000
    396      56.8387      0.00000
    397      56.8885      0.00000
    398      57.0323      0.00000
    399      57.1287      0.00000
    400      57.3528      0.00000
    401      57.3923      0.00000
    402      57.5116      0.00000
    403      57.6367      0.00000
    404      57.8650      0.00000
    405      57.9305      0.00000
    406      58.0540      0.00000
    407      58.1621      0.00000
    408      58.2905      0.00000
    409      58.5987      0.00000
    410      58.6595      0.00000
    411      58.7173      0.00000
    412      58.8696      0.00000
    413      58.9893      0.00000
    414      59.1883      0.00000
    415      59.3552      0.00000
    416      59.4408      0.00000
    417      59.6060      0.00000
    418      59.8292      0.00000
    419      59.8994      0.00000
    420      60.0409      0.00000
    421      60.2821      0.00000
    422      60.3022      0.00000
    423      60.3935      0.00000
    424      60.6646      0.00000
    425      60.7643      0.00000
    426      60.8333      0.00000
    427      60.8968      0.00000
    428      61.0271      0.00000
    429      61.2792      0.00000
    430      61.3196      0.00000
    431      61.4870      0.00000
    432      61.6516      0.00000
    433      61.7829      0.00000
    434      61.8123      0.00000
    435      62.0424      0.00000
    436      62.1298      0.00000
    437      62.2459      0.00000
    438      62.3736      0.00000
    439      62.4357      0.00000
    440      62.7364      0.00000
    441      62.8252      0.00000
    442      63.0121      0.00000
    443      63.0876      0.00000
    444      63.2868      0.00000
    445      63.3288      0.00000
    446      63.6550      0.00000
    447      63.7002      0.00000
    448      63.7700      0.00000
    449      63.8740      0.00000
    450      64.0024      0.00000
    451      64.1222      0.00000
    452      64.2329      0.00000
    453      64.3236      0.00000
    454      64.4548      0.00000
    455      64.5153      0.00000
    456      64.6243      0.00000
    457      64.6842      0.00000
    458      64.8081      0.00000
    459      64.9062      0.00000
    460      65.0549      0.00000
    461      65.1189      0.00000
    462      65.3436      0.00000
    463      65.4724      0.00000
    464      65.6021      0.00000
    465      65.7999      0.00000
    466      65.9356      0.00000
    467      66.0938      0.00000
    468      66.1654      0.00000
    469      66.3901      0.00000
    470      66.5036      0.00000
    471      66.5938      0.00000
    472      66.8466      0.00000
    473      67.0332      0.00000
    474      67.3929      0.00000
    475      67.4518      0.00000
    476      67.5288      0.00000
    477      67.7401      0.00000
    478      68.0721      0.00000
    479      68.2823      0.00000
    480      68.4819      0.00000
    481      68.7004      0.00000
    482      68.8573      0.00000
    483      69.2308      0.00000
    484      69.3954      0.00000
    485      69.5412      0.00000
    486      69.7880      0.00000
    487      69.8315      0.00000
    488      70.1445      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
 -7.267   0.028   0.026  -0.026  -0.005  -7.491   0.027   0.026
  0.028  -7.233  -0.007  -0.027   0.015   0.027  -7.458  -0.007
  0.026  -0.007  -7.251   0.005   0.010   0.026  -0.007  -7.476
 -0.026  -0.027   0.005  -7.266   0.021  -0.026  -0.026   0.005
 -0.005   0.015   0.010   0.021  -7.266  -0.005   0.015   0.009
 -7.491   0.027   0.026  -0.026  -0.005  -7.706   0.027   0.026
  0.027  -7.458  -0.007  -0.026   0.015   0.027  -7.673  -0.007
  0.026  -0.007  -7.476   0.005   0.009   0.026  -0.007  -7.691
 -0.026  -0.026   0.005  -7.491   0.021  -0.025  -0.026   0.005
 -0.005   0.015   0.009   0.021  -7.490  -0.005   0.015   0.009
  0.020   0.013  -0.009  -0.021   0.011   0.020   0.013  -0.009
  0.041   0.027  -0.018  -0.043   0.022   0.041   0.026  -0.018
  0.031  -0.018  -0.010  -0.003  -0.013   0.031  -0.018  -0.010
 -0.003   0.017  -0.020   0.032  -0.000  -0.003   0.017  -0.020
  0.021  -0.003  -0.018  -0.019   0.031   0.021  -0.003  -0.018
  0.042  -0.025  -0.014  -0.004  -0.019   0.042  -0.025  -0.014
 -0.004   0.024  -0.027   0.043  -0.001  -0.004   0.024  -0.027
  0.029  -0.004  -0.024  -0.026   0.042   0.029  -0.004  -0.024
 total augmentation occupancy for first ion, spin component:           1
  2.291  -0.343  -0.222   0.022  -0.227  -3.326   0.448   0.290  -0.010   0.245  -0.184  -0.016  -0.080   0.008  -0.054   0.001
 -0.343   1.570  -0.027   0.204   0.137   0.443  -2.520   0.049  -0.288  -0.158   0.223  -0.011   0.044  -0.035   0.018   0.000
 -0.222  -0.027   1.767  -0.352   0.034   0.304   0.041  -2.535   0.453   0.066   0.078  -0.000  -0.005   0.027   0.026   0.001
  0.022   0.204  -0.352   2.020  -0.047  -0.004  -0.289   0.436  -3.097   0.137   0.225   0.013   0.003  -0.076   0.058   0.003
 -0.227   0.137   0.034  -0.047   1.830   0.249  -0.154   0.063   0.146  -2.889  -0.030  -0.017  -0.025  -0.004  -0.037   0.004
 -3.326   0.443   0.304  -0.004   0.249   5.213  -0.416  -0.384  -0.185  -0.285   0.199   0.040   0.113  -0.015   0.049   0.002
  0.448  -2.520   0.041  -0.289  -0.154  -0.416   4.505  -0.039   0.301   0.134  -0.246   0.033  -0.057   0.080  -0.035  -0.002
  0.290   0.049  -2.535   0.436   0.063  -0.384  -0.039   4.180  -0.571  -0.229  -0.142  -0.008  -0.014  -0.079  -0.045  -0.001
 -0.010  -0.288   0.453  -3.097   0.146  -0.185   0.301  -0.571   5.028  -0.288  -0.214  -0.037  -0.024   0.087  -0.050  -0.003
  0.245  -0.158   0.066   0.137  -2.889  -0.285   0.134  -0.229  -0.288   4.898   0.060   0.030  -0.015  -0.004   0.067  -0.001
 -0.184   0.223   0.078   0.225  -0.030   0.199  -0.246  -0.142  -0.214   0.060   2.018  -0.083   0.048  -0.038   0.025  -0.001
 -0.016  -0.011  -0.000   0.013  -0.017   0.040   0.033  -0.008  -0.037   0.030  -0.083   0.006   0.001   0.002  -0.002  -0.000
 -0.080   0.044  -0.005   0.003  -0.025   0.113  -0.057  -0.014  -0.024  -0.015   0.048   0.001   0.311  -0.008  -0.011  -0.034
  0.008  -0.035   0.027  -0.076  -0.004  -0.015   0.080  -0.079   0.087  -0.004  -0.038   0.002  -0.008   0.249  -0.022   0.001
 -0.054   0.018   0.026   0.058  -0.037   0.049  -0.035  -0.045  -0.050   0.067   0.025  -0.002  -0.011  -0.022   0.324   0.002
  0.001   0.000   0.001   0.003   0.004   0.002  -0.002  -0.001  -0.003  -0.001  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.002  -0.002   0.000  -0.001   0.001  -0.004  -0.000   0.001   0.006  -0.001   0.002  -0.000   0.001  -0.028   0.001  -0.000
 -0.001   0.002   0.001  -0.000  -0.005   0.006  -0.001  -0.004  -0.006   0.011   0.004   0.000   0.002   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.450E+02 -.268E+02 -.579E+02   -.464E+02 0.264E+02 0.586E+02   0.382E+00 -.135E+01 0.122E+01   0.210E-02 -.597E-05 -.236E-02
   -.609E+02 0.223E+02 -.312E+02   0.610E+02 -.224E+02 0.321E+02   0.171E+01 -.388E+00 -.539E+00   -.873E-02 -.141E-03 0.292E-02
   -.382E+02 -.154E+02 -.299E+01   0.379E+02 0.153E+02 0.171E+01   0.346E+00 -.563E+00 0.111E+00   -.818E-02 0.239E-02 0.784E-02
   0.759E+02 -.477E+02 0.223E+02   -.771E+02 0.485E+02 -.236E+02   0.105E+01 0.107E+01 -.948E+00   0.244E-02 -.391E-02 -.740E-02
   0.351E+01 0.104E+03 -.871E+02   -.401E+01 -.106E+03 0.880E+02   0.130E+00 0.952E+00 0.572E-01   -.881E-03 -.657E-02 0.596E-03
   -.938E+00 -.101E+03 0.956E+02   0.216E+01 0.100E+03 -.956E+02   -.125E+01 -.250E-01 0.617E-01   0.155E-01 -.117E-01 0.859E-02
   -.122E+03 -.136E+02 0.952E+01   0.123E+03 0.173E+02 -.928E+01   -.213E-01 -.159E+01 -.567E+00   -.186E-01 0.111E-01 -.126E-01
   0.142E+03 0.222E+02 0.683E+02   -.143E+03 -.217E+02 -.705E+02   0.621E+00 -.177E+00 -.204E+00   0.149E-01 0.124E-01 -.119E-01
   0.143E+02 0.385E+02 -.383E+02   -.138E+02 -.373E+02 0.393E+02   -.638E+00 0.316E+00 -.617E+00   0.278E-02 -.493E-02 -.266E-02
   -.301E+02 0.436E+02 0.492E+02   0.304E+02 -.437E+02 -.501E+02   0.733E-01 -.178E+01 0.257E+00   -.463E-02 -.245E-02 0.121E-03
   0.610E+02 0.936E+00 -.108E+02   -.604E+02 -.684E+00 0.111E+02   -.151E+01 -.433E-01 -.725E+00   0.420E-02 -.906E-03 0.282E-02
   -.351E+02 -.515E+02 0.245E+02   0.342E+02 0.517E+02 -.241E+02   0.251E+00 0.738E+00 0.789E+00   -.106E-02 -.218E-02 0.549E-02
   -.215E+02 0.617E+02 0.300E+02   0.224E+02 -.616E+02 -.311E+02   0.412E+00 0.252E+00 0.473E+00   -.367E-02 0.578E-02 0.183E-02
   -.124E+02 -.378E+02 -.636E+02   0.137E+02 0.368E+02 0.646E+02   -.326E+00 0.365E+00 0.136E+01   -.324E-02 -.351E-03 -.658E-02
   0.344E+02 0.165E+02 -.122E+02   -.350E+02 -.163E+02 0.141E+02   -.110E-01 0.164E+01 -.610E+00   0.101E-01 0.943E-02 0.584E-02
   -.547E+02 -.151E+02 0.368E+01   0.551E+02 0.139E+02 -.519E+01   -.179E+01 -.304E+00 0.997E+00   0.204E-02 -.948E-03 -.111E-01
 -----------------------------------------------------------------------------------------------
   0.573E+00 0.875E+00 -.109E+01   -.121E-12 -.178E-13 0.480E-13   -.579E+00 -.879E+00 0.112E+01   0.512E-02 0.710E-02 -.185E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.27423      2.40385      0.94090        -0.983603     -1.788450      1.884533
      4.96799      5.10468      1.88530         1.767986     -0.463175      0.405125
      5.38024      1.85313      1.72767         0.078920     -0.668604     -1.165961
      1.74559      4.16384      5.44388        -0.083588      1.775235     -2.273928
      3.45402      6.29161      0.06124        -0.370231     -0.964874      0.943070
      3.51389      3.13718      3.59781        -0.013833     -1.034535      0.032571
      5.31498      1.37464      5.15244         1.580826      2.118687     -0.336045
      2.03670      1.21088      4.87233        -0.756960      0.348896     -2.406206
      0.52192      6.22064      0.14251        -0.141023      1.492888      0.416732
      4.19831      5.65162      4.23697         0.402658     -1.943638     -0.675631
      2.00782      4.77679      2.13558        -0.946017      0.207573     -0.462215
      6.45179      3.38012      3.51146        -0.723611      0.922933      1.211441
      0.21464      0.23202      3.06992         1.262696      0.308575     -0.633685
      3.45684      3.08188      0.15161         0.980247     -0.662374      2.364540
      3.02882      0.75234      2.31164        -0.654718      1.769200      1.226607
      5.65692      4.11471      6.22293        -1.400697     -1.415076     -0.524328
 -----------------------------------------------------------------------------------
    total drift:                               -0.000946      0.003262      0.006620


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.73994644 eV

  energy  without entropy=     -175.74497316  energy(sigma->0) =     -175.74162201
 
 d Force =-0.1192242E-01[-0.234E-01,-0.453E-03]  d Energy =-0.1183479E-01-0.876E-04
 d Force = 0.1735369E+01[ 0.158E+01, 0.189E+01]  d Ewald  = 0.1735261E+01 0.108E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.739946  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.801035 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
     LOOP+:  cpu time    3.48: real time    3.50


----------------------------------------- Iteration   35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.36: 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  :  1656
 total energy-change (2. order) : 0.1394472E-01  (-0.2939217E-03)
 number of electron     112.0000036 magnetization 
 augmentation part       25.2073758 magnetization 

 Broyden mixing:
  rms(total) = 0.39398E-02    rms(broyden)= 0.39355E-02
  rms(prec ) = 0.59495E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6509.62218235
  -Hartree energ DENC   =      -970.16284231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04888997
  PAW double counting   =     15319.36614097   -14467.16199916
  entropy T*S    EENTRO =         0.00501564
  eigenvalues    EBANDS =      -257.43242608
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.72605279 eV

  energy without entropy =     -175.73106844  energy(sigma->0) =     -175.72772467


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6549830E-03  (-0.7099493E-03)
 number of electron     112.0000036 magnetization 
 augmentation part       25.2074098 magnetization 

 Broyden mixing:
  rms(total) = 0.37420E-02    rms(broyden)= 0.37384E-02
  rms(prec ) = 0.67933E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5524
  0.5524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6509.62218235
  -Hartree energ DENC   =      -970.17065061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04814700
  PAW double counting   =     15319.06960756   -14466.86516750
  entropy T*S    EENTRO =         0.00501738
  eigenvalues    EBANDS =      -257.42631572
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.72670777 eV

  energy without entropy =     -175.73172516  energy(sigma->0) =     -175.72838023


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




----------------------------------------- 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    0.35: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.66

 eigenvalue-minimisations  :   879
 total energy-change (2. order) : 0.2413041E-04  (-0.1543466E-04)
 number of electron     112.0000036 magnetization 
 augmentation part       25.2074098 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6509.62218235
  -Hartree energ DENC   =      -970.16147534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04846245
  PAW double counting   =     15318.92318023   -14466.71902464
  entropy T*S    EENTRO =         0.00501656
  eigenvalues    EBANDS =      -257.43486612
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.72668364 eV

  energy without entropy =     -175.73170021  energy(sigma->0) =     -175.72835583


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




 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 -36.6503       2 -36.5090       3 -36.6404       4 -36.4829       5 -33.6046
       6 -34.1009       7 -34.0743       8 -33.7392       9 -34.8772      10 -34.1739
      11 -34.8743      12 -34.9072      13 -38.9111      14 -38.9896      15 -38.4253
      16 -38.3399
 
 
 
 E-fermi :   6.5280     XC(G=0): -12.6535     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7125      2.00000
      2     -24.6765      2.00000
      3     -24.6149      2.00000
      4     -24.4924      2.00000
      5     -24.4189      2.00000
      6     -24.3720      2.00000
      7     -24.2561      2.00000
      8     -24.1653      2.00000
      9     -24.0572      2.00000
     10     -23.9487      2.00000
     11     -23.9136      2.00000
     12     -23.5162      2.00000
     13      -1.3510      2.00000
     14       1.2188      2.00000
     15       1.3561      2.00000
     16       1.5400      2.00000
     17       1.6892      2.00000
     18       1.8035      2.00000
     19       1.8827      2.00000
     20       2.1148      2.00000
     21       2.1563      2.00000
     22       2.3651      2.00000
     23       2.3835      2.00000
     24       2.6121      2.00000
     25       2.6692      2.00000
     26       2.7647      2.00000
     27       2.8716      2.00000
     28       2.9982      2.00000
     29       3.2217      2.00000
     30       3.2499      2.00000
     31       3.4614      2.00000
     32       3.5398      2.00000
     33       3.6513      2.00000
     34       3.8021      2.00000
     35       3.8506      2.00000
     36       3.9941      2.00000
     37       4.0611      2.00000
     38       4.2169      2.00000
     39       4.2788      2.00000
     40       4.3392      2.00000
     41       4.4475      2.00000
     42       4.5093      2.00000
     43       4.7522      2.00000
     44       4.8093      2.00000
     45       4.9206      2.00000
     46       4.9861      2.00000
     47       5.0725      2.00000
     48       5.1631      2.00000
     49       5.4054      2.00000
     50       5.6063      2.00000
     51       5.7501      2.00000
     52       5.8615      2.00000
     53       5.8980      2.00000
     54       5.9459      2.00000
     55       6.1018      2.00000
     56       6.4555      2.00006
     57       6.8046     -0.00006
     58       6.9017     -0.00000
     59       7.0913     -0.00000
     60       7.3444     -0.00000
     61       7.3656     -0.00000
     62       7.4744     -0.00000
     63       7.6709     -0.00000
     64       7.6943     -0.00000
     65       7.8409     -0.00000
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     67       8.0910     -0.00000
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     77       9.3090      0.00000
     78       9.4488      0.00000
     79       9.5304      0.00000
     80       9.7338      0.00000
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     82       9.9155      0.00000
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     84      10.1188      0.00000
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     86      10.2267      0.00000
     87      10.3449      0.00000
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    488      70.2578      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
 -7.267   0.027   0.026  -0.026  -0.005  -7.491   0.027   0.026
  0.027  -7.234  -0.007  -0.027   0.015   0.027  -7.459  -0.007
  0.026  -0.007  -7.252   0.005   0.010   0.026  -0.007  -7.477
 -0.026  -0.027   0.005  -7.267   0.021  -0.025  -0.026   0.005
 -0.005   0.015   0.010   0.021  -7.265  -0.005   0.015   0.009
 -7.491   0.027   0.026  -0.025  -0.005  -7.706   0.027   0.026
  0.027  -7.459  -0.007  -0.026   0.015   0.027  -7.673  -0.007
  0.026  -0.007  -7.477   0.005   0.009   0.026  -0.007  -7.692
 -0.025  -0.026   0.005  -7.492   0.020  -0.025  -0.026   0.005
 -0.005   0.015   0.009   0.020  -7.490  -0.005   0.015   0.009
  0.020   0.013  -0.008  -0.021   0.011   0.020   0.013  -0.009
  0.041   0.026  -0.017  -0.043   0.022   0.041   0.026  -0.018
  0.033  -0.019  -0.010  -0.003  -0.014   0.033  -0.020  -0.011
 -0.003   0.018  -0.021   0.034  -0.001  -0.003   0.018  -0.021
  0.022  -0.003  -0.019  -0.021   0.034   0.023  -0.003  -0.019
  0.045  -0.027  -0.015  -0.004  -0.020   0.045  -0.027  -0.015
 -0.004   0.026  -0.029   0.046  -0.001  -0.004   0.026  -0.029
  0.031  -0.004  -0.026  -0.028   0.046   0.032  -0.004  -0.026
 total augmentation occupancy for first ion, spin component:           1
  2.295  -0.332  -0.221   0.016  -0.226  -3.333   0.434   0.290  -0.002   0.241  -0.182  -0.016  -0.084   0.008  -0.057   0.000
 -0.332   1.571  -0.024   0.205   0.140   0.429  -2.523   0.045  -0.289  -0.162   0.228  -0.011   0.046  -0.037   0.017   0.000
 -0.221  -0.024   1.778  -0.348   0.039   0.305   0.038  -2.551   0.446   0.058   0.076  -0.000  -0.002   0.031   0.024   0.001
  0.016   0.205  -0.348   2.025  -0.046   0.004  -0.289   0.428  -3.102   0.134   0.216   0.013   0.002  -0.082   0.058   0.003
 -0.226   0.140   0.039  -0.046   1.835   0.246  -0.159   0.056   0.144  -2.894  -0.032  -0.017  -0.021  -0.004  -0.036   0.004
 -3.333   0.429   0.305   0.004   0.246   5.223  -0.400  -0.386  -0.195  -0.279   0.196   0.041   0.118  -0.014   0.053   0.003
  0.434  -2.523   0.038  -0.289  -0.159  -0.400   4.509  -0.037   0.302   0.139  -0.254   0.033  -0.060   0.083  -0.034  -0.002
  0.290   0.045  -2.551   0.428   0.056  -0.386  -0.037   4.200  -0.562  -0.218  -0.140  -0.007  -0.016  -0.084  -0.044  -0.001
 -0.002  -0.289   0.446  -3.102   0.144  -0.195   0.302  -0.562   5.031  -0.283  -0.205  -0.037  -0.023   0.095  -0.050  -0.004
  0.241  -0.162   0.058   0.134  -2.894  -0.279   0.139  -0.218  -0.283   4.906   0.059   0.030  -0.019  -0.003   0.068  -0.002
 -0.182   0.228   0.076   0.216  -0.032   0.196  -0.254  -0.140  -0.205   0.059   2.022  -0.083   0.052  -0.040   0.027  -0.001
 -0.016  -0.011  -0.000   0.013  -0.017   0.041   0.033  -0.007  -0.037   0.030  -0.083   0.006   0.001   0.002  -0.002  -0.000
 -0.084   0.046  -0.002   0.002  -0.021   0.118  -0.060  -0.016  -0.023  -0.019   0.052   0.001   0.311  -0.008  -0.011  -0.034
  0.008  -0.037   0.031  -0.082  -0.004  -0.014   0.083  -0.084   0.095  -0.003  -0.040   0.002  -0.008   0.250  -0.021   0.001
 -0.057   0.017   0.024   0.058  -0.036   0.053  -0.034  -0.044  -0.050   0.068   0.027  -0.002  -0.011  -0.021   0.324   0.002
  0.000   0.000   0.001   0.003   0.004   0.003  -0.002  -0.001  -0.004  -0.002  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.002  -0.002   0.000  -0.001   0.001  -0.004   0.000   0.001   0.007  -0.001   0.001  -0.000   0.001  -0.028   0.001  -0.000
 -0.001   0.002   0.002   0.001  -0.006   0.007  -0.001  -0.005  -0.007   0.012   0.004   0.000   0.002   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.466E+02 -.257E+02 -.582E+02   -.481E+02 0.252E+02 0.589E+02   0.357E+00 -.140E+01 0.125E+01   -.199E-03 0.542E-02 -.569E-02
   -.619E+02 0.242E+02 -.344E+02   0.619E+02 -.243E+02 0.356E+02   0.172E+01 -.514E+00 -.478E+00   -.349E-03 -.179E-02 -.254E-02
   -.394E+02 -.165E+02 -.413E+01   0.392E+02 0.164E+02 0.298E+01   0.337E+00 -.489E+00 0.161E+00   0.421E-02 0.932E-03 -.734E-04
   0.746E+02 -.493E+02 0.221E+02   -.757E+02 0.500E+02 -.234E+02   0.110E+01 0.113E+01 -.990E+00   -.313E-02 0.259E-02 -.327E-02
   0.541E+01 0.102E+03 -.821E+02   -.614E+01 -.103E+03 0.825E+02   0.147E+00 0.894E+00 0.249E+00   -.130E-01 -.153E-01 -.599E-02
   -.441E+01 -.102E+03 0.939E+02   0.581E+01 0.101E+03 -.939E+02   -.124E+01 0.685E-02 0.717E-01   -.839E-02 0.106E-01 0.161E-01
   -.119E+03 -.147E+02 0.105E+02   0.120E+03 0.184E+02 -.103E+02   0.223E-01 -.150E+01 -.590E+00   0.532E-02 -.196E-03 -.193E-02
   0.139E+03 0.252E+02 0.646E+02   -.140E+03 -.249E+02 -.666E+02   0.594E+00 -.100E+00 -.344E+00   -.654E-02 0.117E-03 0.193E-02
   0.132E+02 0.376E+02 -.376E+02   -.127E+02 -.363E+02 0.386E+02   -.569E+00 0.323E+00 -.607E+00   0.488E-02 -.695E-02 -.353E-02
   -.300E+02 0.438E+02 0.487E+02   0.303E+02 -.439E+02 -.496E+02   0.149E+00 -.176E+01 0.261E+00   -.277E-02 -.293E-02 0.301E-02
   0.616E+02 0.159E+00 -.107E+02   -.611E+02 0.842E-01 0.110E+02   -.153E+01 0.252E-01 -.756E+00   -.274E-02 0.740E-03 -.180E-04
   -.323E+02 -.517E+02 0.254E+02   0.313E+02 0.518E+02 -.251E+02   0.156E+00 0.700E+00 0.732E+00   0.664E-02 0.483E-02 0.614E-02
   -.207E+02 0.619E+02 0.303E+02   0.215E+02 -.618E+02 -.314E+02   0.374E+00 0.279E+00 0.419E+00   0.563E-02 -.450E-02 0.425E-02
   -.134E+02 -.370E+02 -.615E+02   0.147E+02 0.360E+02 0.624E+02   -.363E+00 0.320E+00 0.131E+01   -.741E-02 0.671E-02 -.748E-02
   0.346E+02 0.166E+02 -.127E+02   -.352E+02 -.165E+02 0.146E+02   -.543E-02 0.161E+01 -.578E+00   -.541E-02 -.408E-02 0.284E-02
   -.538E+02 -.135E+02 0.479E+01   0.542E+02 0.123E+02 -.641E+01   -.185E+01 -.241E+00 0.900E+00   0.817E-02 0.468E-02 -.705E-02
 -----------------------------------------------------------------------------------------------
   0.602E+00 0.720E+00 -.995E+00   -.284E-13 0.355E-14 0.622E-13   -.586E+00 -.719E+00 0.100E+01   -.151E-01 0.819E-03 -.335E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.28054      2.40643      0.93654        -1.136677     -1.920523      1.979585
      4.96946      5.11607      1.87758         1.759468     -0.589484      0.719505
      5.37496      1.84813      1.72142         0.209772     -0.608532     -0.988687
      1.73944      4.15866      5.44547         0.074720      1.823333     -2.312285
      3.46212      6.28985      0.06920        -0.594875     -0.870514      0.696966
      3.50011      3.13658      3.58928         0.149824     -0.995594      0.092739
      5.31644      1.37483      5.14459         1.544170      2.137044     -0.327145
      2.03453      1.21554      4.86788        -0.629992      0.239217     -2.260059
      0.52163      6.21923      0.13881        -0.060754      1.551756      0.422304
      4.19237      5.64741      4.23906         0.503636     -1.896266     -0.683121
      2.00931      4.77521      2.13256        -1.038687      0.269107     -0.476591
      6.45645      3.38144      3.51702        -0.813056      0.858685      1.071608
      0.21790      0.23052      3.07167         1.145435      0.353349     -0.726216
      3.45991      3.08627      0.15414         0.952883     -0.696610      2.261174
      3.02367      0.75002      2.31158        -0.611141      1.766614      1.266134
      5.66092      4.11671      6.23296        -1.454627     -1.419743     -0.730531
 -----------------------------------------------------------------------------------
    total drift:                                0.000099      0.001839      0.005379


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.72668364 eV

  energy  without entropy=     -175.73170021  energy(sigma->0) =     -175.72835583
 
 d Force =-0.1338739E-01[-0.250E-01,-0.173E-02]  d Energy =-0.1326279E-01-0.125E-03
 d Force = 0.1879793E+01[ 0.172E+01, 0.203E+01]  d Ewald  = 0.1879691E+01 0.102E-03


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.726684  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.787772 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
     LOOP+:  cpu time    3.50: 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    1.39: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.43

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1586048E-01  (-0.2238472E-03)
 number of electron     112.0000039 magnetization 
 augmentation part       25.2072599 magnetization 

 Broyden mixing:
  rms(total) = 0.44913E-02    rms(broyden)= 0.44645E-02
  rms(prec ) = 0.87900E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6511.61481411
  -Hartree energ DENC   =      -967.98150564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05247279
  PAW double counting   =     15311.08248553   -14458.89856016
  entropy T*S    EENTRO =         0.00711119
  eigenvalues    EBANDS =      -257.58422177
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.71084730 eV

  energy without entropy =     -175.71795848  energy(sigma->0) =     -175.71321769


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




----------------------------------------- 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    0.39: 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) :-0.9816848E-03  (-0.6028728E-03)
 number of electron     112.0000039 magnetization 
 augmentation part       25.2067265 magnetization 

 Broyden mixing:
  rms(total) = 0.59599E-02    rms(broyden)= 0.59473E-02
  rms(prec ) = 0.14241E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4072
  0.4072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6511.61481411
  -Hartree energ DENC   =      -967.98474211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05279583
  PAW double counting   =     15310.82295490   -14458.63752368
  entropy T*S    EENTRO =         0.00500698
  eigenvalues    EBANDS =      -257.58104559
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.71182898 eV

  energy without entropy =     -175.71683596  energy(sigma->0) =     -175.71349797


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




----------------------------------------- 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    0.36: 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  :   891
 total energy-change (2. order) : 0.8422234E-04  (-0.1408316E-04)
 number of electron     112.0000039 magnetization 
 augmentation part       25.2067265 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6511.61481411
  -Hartree energ DENC   =      -967.99429665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05224833
  PAW double counting   =     15310.74783490   -14458.56187604
  entropy T*S    EENTRO =         0.00500831
  eigenvalues    EBANDS =      -257.57248330
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.71174476 eV

  energy without entropy =     -175.71675307  energy(sigma->0) =     -175.71341419


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




 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 -36.6525       2 -36.4953       3 -36.6533       4 -36.4778       5 -33.6106
       6 -34.0944       7 -34.0865       8 -33.7457       9 -34.8761      10 -34.1857
      11 -34.8571      12 -34.9229      13 -38.9115      14 -38.9958      15 -38.4222
      16 -38.3381
 
 
 
 E-fermi :   6.5151     XC(G=0): -12.6538     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7154      2.00000
      2     -24.6690      2.00000
      3     -24.6157      2.00000
      4     -24.4908      2.00000
      5     -24.4091      2.00000
      6     -24.3759      2.00000
      7     -24.2591      2.00000
      8     -24.1677      2.00000
      9     -24.0659      2.00000
     10     -23.9510      2.00000
     11     -23.9209      2.00000
     12     -23.5437      2.00000
     13      -1.3510      2.00000
     14       1.2125      2.00000
     15       1.3536      2.00000
     16       1.5380      2.00000
     17       1.6901      2.00000
     18       1.8044      2.00000
     19       1.8760      2.00000
     20       2.1110      2.00000
     21       2.1583      2.00000
     22       2.3691      2.00000
     23       2.3876      2.00000
     24       2.6100      2.00000
     25       2.6714      2.00000
     26       2.7597      2.00000
     27       2.8650      2.00000
     28       2.9994      2.00000
     29       3.2254      2.00000
     30       3.2512      2.00000
     31       3.4595      2.00000
     32       3.5292      2.00000
     33       3.6539      2.00000
     34       3.7960      2.00000
     35       3.8468      2.00000
     36       3.9920      2.00000
     37       4.0641      2.00000
     38       4.2155      2.00000
     39       4.2751      2.00000
     40       4.3474      2.00000
     41       4.4544      2.00000
     42       4.5118      2.00000
     43       4.7487      2.00000
     44       4.8043      2.00000
     45       4.9269      2.00000
     46       4.9934      2.00000
     47       5.0809      2.00000
     48       5.1536      2.00000
     49       5.4146      2.00000
     50       5.6008      2.00000
     51       5.7584      2.00000
     52       5.8621      2.00000
     53       5.9055      2.00000
     54       5.9392      2.00000
     55       6.0895      2.00000
     56       6.4426      2.00003
     57       6.7994     -0.00003
     58       6.8987     -0.00000
     59       7.0829     -0.00000
     60       7.3488     -0.00000
     61       7.3707     -0.00000
     62       7.4703     -0.00000
     63       7.6662     -0.00000
     64       7.7005     -0.00000
     65       7.8366     -0.00000
     66       7.9973     -0.00000
     67       8.0939     -0.00000
     68       8.1302     -0.00000
     69       8.2960     -0.00000
     70       8.4084     -0.00000
     71       8.5188     -0.00000
     72       8.6875     -0.00000
     73       8.7449     -0.00000
     74       8.8226     -0.00000
     75       8.9477      0.00000
     76       9.1783      0.00000
     77       9.3107      0.00000
     78       9.4504      0.00000
     79       9.5260      0.00000
     80       9.7383      0.00000
     81       9.8202      0.00000
     82       9.9075      0.00000
     83      10.0538      0.00000
     84      10.1092      0.00000
     85      10.1350      0.00000
     86      10.2234      0.00000
     87      10.3584      0.00000
     88      10.4488      0.00000
     89      10.6217      0.00000
     90      10.7089      0.00000
     91      10.7451      0.00000
     92      11.0089      0.00000
     93      11.0610      0.00000
     94      11.2380      0.00000
     95      11.2976      0.00000
     96      11.4265      0.00000
     97      11.5122      0.00000
     98      11.5982      0.00000
     99      11.8998      0.00000
    100      12.0780      0.00000
    101      12.0956      0.00000
    102      12.3377      0.00000
    103      12.5536      0.00000
    104      13.0795      0.00000
    105      13.7054      0.00000
    106      14.5325      0.00000
    107      15.0486      0.00000
    108      15.9680      0.00000
    109      16.2250      0.00000
    110      16.5490      0.00000
    111      16.7495      0.00000
    112      16.9178      0.00000
    113      17.0019      0.00000
    114      17.5123      0.00000
    115      17.6005      0.00000
    116      17.8715      0.00000
    117      18.1365      0.00000
    118      18.6892      0.00000
    119      18.8478      0.00000
    120      19.0263      0.00000
    121      19.2195      0.00000
    122      19.5261      0.00000
    123      19.6544      0.00000
    124      20.0301      0.00000
    125      20.0895      0.00000
    126      20.1394      0.00000
    127      20.1587      0.00000
    128      20.4079      0.00000
    129      20.5614      0.00000
    130      20.8125      0.00000
    131      20.8437      0.00000
    132      20.9266      0.00000
    133      21.2363      0.00000
    134      21.6311      0.00000
    135      21.7712      0.00000
    136      21.9927      0.00000
    137      22.1116      0.00000
    138      22.1391      0.00000
    139      22.3712      0.00000
    140      22.7607      0.00000
    141      22.8470      0.00000
    142      22.9948      0.00000
    143      23.1197      0.00000
    144      23.3257      0.00000
    145      23.4752      0.00000
    146      23.7562      0.00000
    147      23.8806      0.00000
    148      23.9776      0.00000
    149      24.1891      0.00000
    150      24.3761      0.00000
    151      24.4973      0.00000
    152      24.8095      0.00000
    153      25.0178      0.00000
    154      25.1482      0.00000
    155      25.3220      0.00000
    156      25.3973      0.00000
    157      25.6158      0.00000
    158      25.8005      0.00000
    159      26.0978      0.00000
    160      26.1793      0.00000
    161      26.2355      0.00000
    162      26.8147      0.00000
    163      26.8839      0.00000
    164      26.9844      0.00000
    165      27.0697      0.00000
    166      27.5427      0.00000
    167      27.7186      0.00000
    168      27.8847      0.00000
    169      28.1612      0.00000
    170      28.2681      0.00000
    171      28.3606      0.00000
    172      28.5311      0.00000
    173      28.7950      0.00000
    174      29.0080      0.00000
    175      29.1069      0.00000
    176      29.3209      0.00000
    177      29.3803      0.00000
    178      29.6290      0.00000
    179      29.8278      0.00000
    180      30.3366      0.00000
    181      30.3884      0.00000
    182      30.6460      0.00000
    183      30.7308      0.00000
    184      30.8611      0.00000
    185      31.1606      0.00000
    186      31.2630      0.00000
    187      31.5796      0.00000
    188      31.6695      0.00000
    189      31.9877      0.00000
    190      32.3098      0.00000
    191      32.4164      0.00000
    192      32.6989      0.00000
    193      32.7848      0.00000
    194      32.9644      0.00000
    195      33.1195      0.00000
    196      33.1803      0.00000
    197      33.4988      0.00000
    198      33.6376      0.00000
    199      33.6902      0.00000
    200      33.7743      0.00000
    201      33.9875      0.00000
    202      34.0723      0.00000
    203      34.1415      0.00000
    204      34.2000      0.00000
    205      34.3078      0.00000
    206      34.3713      0.00000
    207      34.4705      0.00000
    208      34.5587      0.00000
    209      34.6149      0.00000
    210      34.6538      0.00000
    211      34.8317      0.00000
    212      35.0391      0.00000
    213      35.3774      0.00000
    214      35.5417      0.00000
    215      35.8361      0.00000
    216      35.9156      0.00000
    217      35.9982      0.00000
    218      36.0866      0.00000
    219      36.2390      0.00000
    220      36.3218      0.00000
    221      36.4579      0.00000
    222      36.6646      0.00000
    223      36.7443      0.00000
    224      36.8983      0.00000
    225      37.1797      0.00000
    226      37.3995      0.00000
    227      37.4905      0.00000
    228      37.6572      0.00000
    229      37.8712      0.00000
    230      37.9953      0.00000
    231      38.1771      0.00000
    232      38.3225      0.00000
    233      38.4555      0.00000
    234      38.6016      0.00000
    235      38.7084      0.00000
    236      38.7427      0.00000
    237      38.8651      0.00000
    238      39.0285      0.00000
    239      39.1848      0.00000
    240      39.4013      0.00000
    241      39.5355      0.00000
    242      39.6139      0.00000
    243      39.6562      0.00000
    244      39.7933      0.00000
    245      40.0661      0.00000
    246      40.0937      0.00000
    247      40.2158      0.00000
    248      40.3820      0.00000
    249      40.5562      0.00000
    250      40.6036      0.00000
    251      40.8039      0.00000
    252      40.9974      0.00000
    253      41.1202      0.00000
    254      41.1911      0.00000
    255      41.2963      0.00000
    256      41.3527      0.00000
    257      41.4596      0.00000
    258      41.4999      0.00000
    259      41.5612      0.00000
    260      41.5855      0.00000
    261      41.6092      0.00000
    262      41.6347      0.00000
    263      41.6928      0.00000
    264      41.7185      0.00000
    265      41.8359      0.00000
    266      41.8562      0.00000
    267      41.8932      0.00000
    268      41.9415      0.00000
    269      41.9894      0.00000
    270      42.0178      0.00000
    271      42.0335      0.00000
    272      42.0664      0.00000
    273      42.0894      0.00000
    274      42.1105      0.00000
    275      42.1238      0.00000
    276      42.1576      0.00000
    277      42.1741      0.00000
    278      42.1951      0.00000
    279      42.2037      0.00000
    280      42.2253      0.00000
    281      42.2376      0.00000
    282      42.2432      0.00000
    283      42.2943      0.00000
    284      42.4019      0.00000
    285      42.4741      0.00000
    286      42.4850      0.00000
    287      42.6047      0.00000
    288      42.6890      0.00000
    289      42.7191      0.00000
    290      42.8038      0.00000
    291      42.8173      0.00000
    292      42.9871      0.00000
    293      43.1360      0.00000
    294      43.2667      0.00000
    295      43.4382      0.00000
    296      43.5679      0.00000
    297      43.6082      0.00000
    298      43.8371      0.00000
    299      44.1667      0.00000
    300      44.1883      0.00000
    301      44.4475      0.00000
    302      44.5150      0.00000
    303      44.6326      0.00000
    304      44.9559      0.00000
    305      45.1051      0.00000
    306      45.2621      0.00000
    307      45.4349      0.00000
    308      45.4907      0.00000
    309      45.5767      0.00000
    310      45.9227      0.00000
    311      46.0606      0.00000
    312      46.0939      0.00000
    313      46.1200      0.00000
    314      46.3107      0.00000
    315      46.3802      0.00000
    316      46.6020      0.00000
    317      46.7425      0.00000
    318      46.8541      0.00000
    319      46.9491      0.00000
    320      47.0320      0.00000
    321      47.1347      0.00000
    322      47.2361      0.00000
    323      47.2999      0.00000
    324      47.3816      0.00000
    325      47.4034      0.00000
    326      47.5058      0.00000
    327      47.5588      0.00000
    328      47.5818      0.00000
    329      47.6285      0.00000
    330      47.6965      0.00000
    331      47.8052      0.00000
    332      47.9048      0.00000
    333      47.9534      0.00000
    334      48.0254      0.00000
    335      48.1428      0.00000
    336      48.2834      0.00000
    337      48.3097      0.00000
    338      48.4602      0.00000
    339      48.5280      0.00000
    340      48.6709      0.00000
    341      48.6810      0.00000
    342      49.0122      0.00000
    343      49.2449      0.00000
    344      49.4135      0.00000
    345      49.4979      0.00000
    346      49.7057      0.00000
    347      49.8230      0.00000
    348      50.0196      0.00000
    349      50.1595      0.00000
    350      50.2864      0.00000
    351      50.5445      0.00000
    352      50.7018      0.00000
    353      50.8202      0.00000
    354      51.0311      0.00000
    355      51.1363      0.00000
    356      51.3974      0.00000
    357      51.4618      0.00000
    358      51.5971      0.00000
    359      51.7569      0.00000
    360      51.9697      0.00000
    361      52.1167      0.00000
    362      52.2361      0.00000
    363      52.3107      0.00000
    364      52.3647      0.00000
    365      52.6094      0.00000
    366      52.7009      0.00000
    367      52.8872      0.00000
    368      53.1237      0.00000
    369      53.2527      0.00000
    370      53.3424      0.00000
    371      53.5194      0.00000
    372      53.5747      0.00000
    373      53.6833      0.00000
    374      53.9413      0.00000
    375      54.0658      0.00000
    376      54.0904      0.00000
    377      54.1850      0.00000
    378      54.3481      0.00000
    379      54.4741      0.00000
    380      54.7988      0.00000
    381      54.9029      0.00000
    382      54.9708      0.00000
    383      55.0165      0.00000
    384      55.0935      0.00000
    385      55.1770      0.00000
    386      55.3124      0.00000
    387      55.5490      0.00000
    388      55.6451      0.00000
    389      55.8077      0.00000
    390      56.0331      0.00000
    391      56.1626      0.00000
    392      56.2733      0.00000
    393      56.4717      0.00000
    394      56.5625      0.00000
    395      56.7134      0.00000
    396      56.8113      0.00000
    397      56.9096      0.00000
    398      57.0306      0.00000
    399      57.1599      0.00000
    400      57.2990      0.00000
    401      57.3953      0.00000
    402      57.4989      0.00000
    403      57.5976      0.00000
    404      57.8410      0.00000
    405      57.9200      0.00000
    406      58.0444      0.00000
    407      58.1210      0.00000
    408      58.2604      0.00000
    409      58.5566      0.00000
    410      58.6590      0.00000
    411      58.6824      0.00000
    412      58.8492      0.00000
    413      58.9507      0.00000
    414      59.1913      0.00000
    415      59.3857      0.00000
    416      59.4713      0.00000
    417      59.6157      0.00000
    418      59.8525      0.00000
    419      59.9022      0.00000
    420      60.0838      0.00000
    421      60.2725      0.00000
    422      60.3380      0.00000
    423      60.3666      0.00000
    424      60.6342      0.00000
    425      60.7659      0.00000
    426      60.8198      0.00000
    427      60.9004      0.00000
    428      61.0282      0.00000
    429      61.2801      0.00000
    430      61.3351      0.00000
    431      61.4929      0.00000
    432      61.6253      0.00000
    433      61.7532      0.00000
    434      61.8541      0.00000
    435      62.0610      0.00000
    436      62.0673      0.00000
    437      62.2599      0.00000
    438      62.3687      0.00000
    439      62.4451      0.00000
    440      62.7598      0.00000
    441      62.8414      0.00000
    442      62.9898      0.00000
    443      63.0539      0.00000
    444      63.2646      0.00000
    445      63.3444      0.00000
    446      63.6551      0.00000
    447      63.7091      0.00000
    448      63.7870      0.00000
    449      63.8985      0.00000
    450      64.0232      0.00000
    451      64.1123      0.00000
    452      64.2567      0.00000
    453      64.3287      0.00000
    454      64.4478      0.00000
    455      64.5207      0.00000
    456      64.6318      0.00000
    457      64.7368      0.00000
    458      64.8254      0.00000
    459      64.9259      0.00000
    460      65.0391      0.00000
    461      65.1473      0.00000
    462      65.3497      0.00000
    463      65.4690      0.00000
    464      65.5903      0.00000
    465      65.7744      0.00000
    466      65.8705      0.00000
    467      66.1049      0.00000
    468      66.1398      0.00000
    469      66.4115      0.00000
    470      66.5305      0.00000
    471      66.6198      0.00000
    472      66.8300      0.00000
    473      67.0609      0.00000
    474      67.4224      0.00000
    475      67.4537      0.00000
    476      67.5040      0.00000
    477      67.6858      0.00000
    478      68.0645      0.00000
    479      68.3003      0.00000
    480      68.4435      0.00000
    481      68.6150      0.00000
    482      68.8835      0.00000
    483      69.1706      0.00000
    484      69.3693      0.00000
    485      69.4847      0.00000
    486      69.6974      0.00000
    487      69.7593      0.00000
    488      70.3386      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
 -7.267   0.027   0.026  -0.026  -0.005  -7.491   0.027   0.026
  0.027  -7.234  -0.007  -0.027   0.015   0.027  -7.459  -0.007
  0.026  -0.007  -7.253   0.005   0.010   0.026  -0.007  -7.478
 -0.026  -0.027   0.005  -7.268   0.020  -0.025  -0.026   0.005
 -0.005   0.015   0.010   0.020  -7.265  -0.005   0.015   0.009
 -7.491   0.027   0.026  -0.025  -0.005  -7.706   0.027   0.026
  0.027  -7.459  -0.007  -0.026   0.015   0.027  -7.674  -0.007
  0.026  -0.007  -7.478   0.005   0.009   0.026  -0.007  -7.692
 -0.025  -0.026   0.005  -7.492   0.020  -0.025  -0.026   0.004
 -0.005   0.015   0.009   0.020  -7.490  -0.005   0.014   0.009
  0.020   0.013  -0.008  -0.021   0.011   0.020   0.013  -0.008
  0.041   0.026  -0.016  -0.042   0.022   0.041   0.026  -0.017
  0.035  -0.020  -0.011  -0.003  -0.015   0.035  -0.021  -0.011
 -0.003   0.019  -0.022   0.036  -0.001  -0.004   0.019  -0.022
  0.024  -0.003  -0.021  -0.022   0.037   0.024  -0.004  -0.021
  0.048  -0.028  -0.016  -0.004  -0.022   0.048  -0.029  -0.016
 -0.004   0.027  -0.031   0.049  -0.001  -0.004   0.027  -0.031
  0.033  -0.004  -0.028  -0.030   0.050   0.034  -0.004  -0.028
 total augmentation occupancy for first ion, spin component:           1
  2.296  -0.320  -0.220   0.012  -0.225  -3.336   0.419   0.290   0.004   0.237  -0.181  -0.017  -0.086   0.007  -0.059  -0.000
 -0.320   1.567  -0.020   0.206   0.143   0.415  -2.518   0.041  -0.291  -0.166   0.232  -0.011   0.047  -0.039   0.016   0.001
 -0.220  -0.020   1.784  -0.343   0.042   0.304   0.034  -2.561   0.437   0.051   0.074  -0.001   0.001   0.033   0.022   0.001
  0.012   0.206  -0.343   2.025  -0.043   0.010  -0.290   0.419  -3.101   0.130   0.206   0.013  -0.000  -0.087   0.057   0.003
 -0.225   0.143   0.042  -0.043   1.837   0.242  -0.162   0.049   0.141  -2.896  -0.035  -0.017  -0.019  -0.004  -0.035   0.004
 -3.336   0.415   0.304   0.010   0.242   5.227  -0.383  -0.387  -0.203  -0.274   0.194   0.041   0.122  -0.013   0.056   0.003
  0.419  -2.518   0.034  -0.290  -0.162  -0.383   4.505  -0.035   0.303   0.144  -0.261   0.033  -0.063   0.086  -0.034  -0.002
  0.290   0.041  -2.561   0.419   0.049  -0.387  -0.035   4.213  -0.550  -0.208  -0.140  -0.007  -0.018  -0.087  -0.044  -0.001
  0.004  -0.291   0.437  -3.101   0.141  -0.203   0.303  -0.550   5.027  -0.277  -0.195  -0.037  -0.022   0.101  -0.050  -0.004
  0.237  -0.166   0.051   0.130  -2.896  -0.274   0.144  -0.208  -0.277   4.909   0.057   0.030  -0.022  -0.003   0.068  -0.002
 -0.181   0.232   0.074   0.206  -0.035   0.194  -0.261  -0.140  -0.195   0.057   2.025  -0.083   0.055  -0.041   0.029  -0.001
 -0.017  -0.011  -0.001   0.013  -0.017   0.041   0.033  -0.007  -0.037   0.030  -0.083   0.006   0.001   0.002  -0.002  -0.000
 -0.086   0.047   0.001  -0.000  -0.019   0.122  -0.063  -0.018  -0.022  -0.022   0.055   0.001   0.311  -0.008  -0.012  -0.034
  0.007  -0.039   0.033  -0.087  -0.004  -0.013   0.086  -0.087   0.101  -0.003  -0.041   0.002  -0.008   0.250  -0.021   0.001
 -0.059   0.016   0.022   0.057  -0.035   0.056  -0.034  -0.044  -0.050   0.068   0.029  -0.002  -0.012  -0.021   0.325   0.002
 -0.000   0.001   0.001   0.003   0.004   0.003  -0.002  -0.001  -0.004  -0.002  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.003  -0.002   0.000  -0.001   0.001  -0.005   0.001   0.001   0.007  -0.002   0.001  -0.000   0.001  -0.028   0.001  -0.000
 -0.002   0.002   0.003   0.001  -0.007   0.008  -0.001  -0.006  -0.008   0.014   0.005   0.000   0.002   0.001  -0.033  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.23: real time    0.24
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

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

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.479E+02 -.247E+02 -.581E+02   -.495E+02 0.241E+02 0.589E+02   0.325E+00 -.145E+01 0.126E+01   0.258E-02 0.781E-03 -.204E-03
   -.627E+02 0.261E+02 -.376E+02   0.627E+02 -.261E+02 0.391E+02   0.173E+01 -.647E+00 -.418E+00   -.656E-02 -.103E-03 0.518E-02
   -.404E+02 -.175E+02 -.530E+01   0.404E+02 0.174E+02 0.427E+01   0.332E+00 -.414E+00 0.219E+00   -.735E-02 0.121E-02 0.731E-02
   0.733E+02 -.508E+02 0.218E+02   -.742E+02 0.514E+02 -.231E+02   0.115E+01 0.118E+01 -.102E+01   0.468E-02 -.281E-02 -.478E-02
   0.723E+01 0.988E+02 -.768E+02   -.821E+01 -.100E+03 0.768E+02   0.163E+00 0.832E+00 0.450E+00   0.744E-03 -.574E-02 -.679E-03
   -.796E+01 -.103E+03 0.922E+02   0.948E+01 0.102E+03 -.921E+02   -.122E+01 0.382E-01 0.863E-01   0.103E-01 -.907E-02 0.951E-02
   -.116E+03 -.156E+02 0.114E+02   0.117E+03 0.191E+02 -.111E+02   0.764E-01 -.139E+01 -.620E+00   -.169E-01 0.817E-02 -.782E-02
   0.136E+03 0.282E+02 0.606E+02   -.137E+03 -.280E+02 -.622E+02   0.567E+00 -.256E-01 -.485E+00   0.138E-01 0.130E-01 -.113E-01
   0.122E+02 0.367E+02 -.369E+02   -.116E+02 -.354E+02 0.379E+02   -.499E+00 0.332E+00 -.604E+00   0.205E-02 -.262E-02 -.206E-02
   -.299E+02 0.439E+02 0.481E+02   0.303E+02 -.440E+02 -.491E+02   0.227E+00 -.173E+01 0.266E+00   -.303E-02 -.233E-02 -.639E-03
   0.621E+02 -.588E+00 -.106E+02   -.617E+02 0.828E+00 0.109E+02   -.154E+01 0.911E-01 -.781E+00   0.357E-02 -.209E-02 0.283E-02
   -.294E+02 -.519E+02 0.264E+02   0.284E+02 0.521E+02 -.262E+02   0.598E-01 0.659E+00 0.664E+00   -.129E-02 -.177E-02 0.390E-02
   -.197E+02 0.621E+02 0.305E+02   0.204E+02 -.620E+02 -.317E+02   0.333E+00 0.305E+00 0.359E+00   -.322E-02 0.435E-02 0.369E-03
   -.141E+02 -.361E+02 -.593E+02   0.154E+02 0.351E+02 0.602E+02   -.396E+00 0.273E+00 0.125E+01   -.323E-02 0.500E-03 -.444E-02
   0.346E+02 0.169E+02 -.131E+02   -.352E+02 -.167E+02 0.149E+02   0.927E-02 0.156E+01 -.550E+00   0.784E-02 0.885E-02 0.439E-02
   -.530E+02 -.120E+02 0.582E+01   0.534E+02 0.108E+02 -.756E+01   -.190E+01 -.174E+00 0.811E+00   0.561E-03 -.329E-02 -.810E-02
 -----------------------------------------------------------------------------------------------
   0.585E+00 0.545E+00 -.873E+00   0.497E-13 0.195E-13 0.799E-13   -.592E+00 -.552E+00 0.883E+00   0.455E-02 0.700E-02 -.649E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.28642      2.40823      0.93296        -1.275635     -2.032393      2.052147
      4.97164      5.12727      1.87013         1.742651     -0.717223      1.032981
      5.36974      1.84286      1.71475         0.336594     -0.549007     -0.805231
      1.73330      4.15420      5.44613         0.233289      1.850587     -2.322822
      3.46999      6.28772      0.07747        -0.809035     -0.768671      0.438571
      3.48634      3.13556      3.58076         0.310464     -0.944925      0.152092
      5.31856      1.37591      5.13659         1.495612      2.129043     -0.315327
      2.03210      1.22032      4.86248        -0.498887      0.127758     -2.086378
      0.52132      6.21816      0.13518         0.019410      1.610510      0.418289
      4.18652      5.64277      4.24101         0.607914     -1.830647     -0.681216
      2.01058      4.77368      2.12943        -1.132355      0.328952     -0.484744
      6.46096      3.38295      3.52284        -0.894869      0.799326      0.923505
      0.22140      0.22910      3.07328         1.027180      0.391523     -0.821027
      3.46319      3.09054      0.15714         0.897805     -0.730305      2.143247
      3.01837      0.74805      2.31178        -0.564958      1.753067      1.293474
      5.66464      4.11841      6.24287        -1.496878     -1.418372     -0.933400
 -----------------------------------------------------------------------------------
    total drift:                               -0.001698     -0.000777      0.004160


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.71174476 eV

  energy  without entropy=     -175.71675307  energy(sigma->0) =     -175.71341419
 
 d Force =-0.1505149E-01[-0.267E-01,-0.337E-02]  d Energy =-0.1493889E-01-0.113E-03
 d Force = 0.1992715E+01[ 0.183E+01, 0.215E+01]  d Ewald  = 0.1992632E+01 0.836E-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  =      -175.711745  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.772833 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.999
     LOOP+:  cpu time    3.53: real time    3.55


----------------------------------------- Iteration   37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.39: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.1776563E-01  (-0.4863524E-03)
 number of electron     112.0000026 magnetization 
 augmentation part       25.2069447 magnetization 

 Broyden mixing:
  rms(total) = 0.44585E-02    rms(broyden)= 0.44377E-02
  rms(prec ) = 0.70847E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.68987160
  -Hartree energ DENC   =      -965.75410942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05506108
  PAW double counting   =     15302.71757416   -14450.54711595
  entropy T*S    EENTRO =         0.00712864
  eigenvalues    EBANDS =      -257.70373857
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.69406335 eV

  energy without entropy =     -175.70119199  energy(sigma->0) =     -175.69643956


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6736977E-03  (-0.7228424E-03)
 number of electron     112.0000026 magnetization 
 augmentation part       25.2062538 magnetization 

 Broyden mixing:
  rms(total) = 0.41448E-02    rms(broyden)= 0.41410E-02
  rms(prec ) = 0.84158E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5588
  0.5588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.68987160
  -Hartree energ DENC   =      -965.76401949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05552014
  PAW double counting   =     15302.63170011   -14450.46039160
  entropy T*S    EENTRO =         0.00725335
  eigenvalues    EBANDS =      -257.69501814
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.69473705 eV

  energy without entropy =     -175.70199040  energy(sigma->0) =     -175.69715483


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




----------------------------------------- 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    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.66

 eigenvalue-minimisations  :   881
 total energy-change (2. order) : 0.5176039E-04  (-0.1561641E-04)
 number of electron     112.0000026 magnetization 
 augmentation part       25.2062538 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6513.68987160
  -Hartree energ DENC   =      -965.76446238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05522140
  PAW double counting   =     15302.59366392   -14450.42149581
  entropy T*S    EENTRO =         0.00723000
  eigenvalues    EBANDS =      -257.69565849
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.69468529 eV

  energy without entropy =     -175.70191529  energy(sigma->0) =     -175.69709529


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




 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 -36.6541       2 -36.4821       3 -36.6686       4 -36.4696       5 -33.6165
       6 -34.0871       7 -34.0991       8 -33.7503       9 -34.8757      10 -34.1985
      11 -34.8395      12 -34.9367      13 -38.9114      14 -39.0025      15 -38.4193
      16 -38.3361
 
 
 
 E-fermi :   6.7263     XC(G=0): -12.6540     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7190      2.00000
      2     -24.6626      2.00000
      3     -24.6163      2.00000
      4     -24.4888      2.00000
      5     -24.4003      2.00000
      6     -24.3766      2.00000
      7     -24.2623      2.00000
      8     -24.1696      2.00000
      9     -24.0730      2.00000
     10     -23.9562      2.00000
     11     -23.9239      2.00000
     12     -23.5699      2.00000
     13      -1.3510      2.00000
     14       1.2065      2.00000
     15       1.3516      2.00000
     16       1.5357      2.00000
     17       1.6910      2.00000
     18       1.8052      2.00000
     19       1.8696      2.00000
     20       2.1060      2.00000
     21       2.1612      2.00000
     22       2.3716      2.00000
     23       2.3914      2.00000
     24       2.6076      2.00000
     25       2.6739      2.00000
     26       2.7556      2.00000
     27       2.8590      2.00000
     28       3.0011      2.00000
     29       3.2297      2.00000
     30       3.2529      2.00000
     31       3.4577      2.00000
     32       3.5198      2.00000
     33       3.6569      2.00000
     34       3.7900      2.00000
     35       3.8430      2.00000
     36       3.9884      2.00000
     37       4.0684      2.00000
     38       4.2120      2.00000
     39       4.2714      2.00000
     40       4.3555      2.00000
     41       4.4602      2.00000
     42       4.5159      2.00000
     43       4.7443      2.00000
     44       4.7986      2.00000
     45       4.9329      2.00000
     46       4.9994      2.00000
     47       5.0916      2.00000
     48       5.1458      2.00000
     49       5.4247      2.00000
     50       5.5946      2.00000
     51       5.7663      2.00000
     52       5.8629      2.00000
     53       5.9124      2.00000
     54       5.9319      2.00000
     55       6.0798      2.00000
     56       6.4287      2.00001
     57       6.7955      0.01844
     58       6.8948     -0.01845
     59       7.0738     -0.00000
     60       7.3524     -0.00000
     61       7.3744     -0.00000
     62       7.4660     -0.00000
     63       7.6560     -0.00000
     64       7.7114     -0.00000
     65       7.8341     -0.00000
     66       8.0045     -0.00000
     67       8.0975     -0.00000
     68       8.1141     -0.00000
     69       8.2914     -0.00000
     70       8.4185     -0.00000
     71       8.5128     -0.00000
     72       8.6800     -0.00000
     73       8.7414     -0.00000
     74       8.8360     -0.00000
     75       8.9391     -0.00000
     76       9.1868      0.00000
     77       9.3129      0.00000
     78       9.4516      0.00000
     79       9.5213      0.00000
     80       9.7406      0.00000
     81       9.8168      0.00000
     82       9.9002      0.00000
     83      10.0539      0.00000
     84      10.1038      0.00000
     85      10.1383      0.00000
     86      10.2199      0.00000
     87      10.3711      0.00000
     88      10.4458      0.00000
     89      10.6228      0.00000
     90      10.7099      0.00000
     91      10.7442      0.00000
     92      11.0228      0.00000
     93      11.0691      0.00000
     94      11.2535      0.00000
     95      11.3066      0.00000
     96      11.4159      0.00000
     97      11.5129      0.00000
     98      11.5827      0.00000
     99      11.8938      0.00000
    100      12.0694      0.00000
    101      12.1100      0.00000
    102      12.3398      0.00000
    103      12.5469      0.00000
    104      13.0664      0.00000
    105      13.6925      0.00000
    106      14.5563      0.00000
    107      15.0607      0.00000
    108      15.9883      0.00000
    109      16.2282      0.00000
    110      16.5488      0.00000
    111      16.7591      0.00000
    112      16.9103      0.00000
    113      16.9992      0.00000
    114      17.5181      0.00000
    115      17.5978      0.00000
    116      17.8621      0.00000
    117      18.1453      0.00000
    118      18.6812      0.00000
    119      18.8250      0.00000
    120      19.0105      0.00000
    121      19.2105      0.00000
    122      19.5297      0.00000
    123      19.6396      0.00000
    124      20.0197      0.00000
    125      20.0733      0.00000
    126      20.1559      0.00000
    127      20.1595      0.00000
    128      20.4020      0.00000
    129      20.5546      0.00000
    130      20.8074      0.00000
    131      20.8290      0.00000
    132      20.9292      0.00000
    133      21.2257      0.00000
    134      21.6207      0.00000
    135      21.7685      0.00000
    136      22.0163      0.00000
    137      22.1186      0.00000
    138      22.1346      0.00000
    139      22.3619      0.00000
    140      22.7478      0.00000
    141      22.8444      0.00000
    142      23.0079      0.00000
    143      23.1289      0.00000
    144      23.3191      0.00000
    145      23.4917      0.00000
    146      23.7637      0.00000
    147      23.9020      0.00000
    148      23.9836      0.00000
    149      24.1847      0.00000
    150      24.3855      0.00000
    151      24.4893      0.00000
    152      24.7963      0.00000
    153      25.0148      0.00000
    154      25.1567      0.00000
    155      25.3231      0.00000
    156      25.3952      0.00000
    157      25.6229      0.00000
    158      25.8172      0.00000
    159      26.0866      0.00000
    160      26.1875      0.00000
    161      26.2155      0.00000
    162      26.8052      0.00000
    163      26.8723      0.00000
    164      26.9642      0.00000
    165      27.0745      0.00000
    166      27.5332      0.00000
    167      27.7040      0.00000
    168      27.8748      0.00000
    169      28.1679      0.00000
    170      28.2428      0.00000
    171      28.3535      0.00000
    172      28.5143      0.00000
    173      28.8071      0.00000
    174      29.0228      0.00000
    175      29.1244      0.00000
    176      29.3247      0.00000
    177      29.4036      0.00000
    178      29.6506      0.00000
    179      29.8394      0.00000
    180      30.3267      0.00000
    181      30.3999      0.00000
    182      30.6555      0.00000
    183      30.7322      0.00000
    184      30.8986      0.00000
    185      31.1559      0.00000
    186      31.2738      0.00000
    187      31.5962      0.00000
    188      31.6784      0.00000
    189      31.9877      0.00000
    190      32.2975      0.00000
    191      32.4247      0.00000
    192      32.6742      0.00000
    193      32.8069      0.00000
    194      32.9469      0.00000
    195      33.1155      0.00000
    196      33.1557      0.00000
    197      33.4924      0.00000
    198      33.6489      0.00000
    199      33.6788      0.00000
    200      33.7692      0.00000
    201      33.9793      0.00000
    202      34.0630      0.00000
    203      34.1316      0.00000
    204      34.1881      0.00000
    205      34.3063      0.00000
    206      34.3790      0.00000
    207      34.4654      0.00000
    208      34.5738      0.00000
    209      34.6230      0.00000
    210      34.6453      0.00000
    211      34.8591      0.00000
    212      35.0575      0.00000
    213      35.3685      0.00000
    214      35.5622      0.00000
    215      35.8320      0.00000
    216      35.9219      0.00000
    217      35.9663      0.00000
    218      36.0903      0.00000
    219      36.2173      0.00000
    220      36.3483      0.00000
    221      36.4550      0.00000
    222      36.6728      0.00000
    223      36.7556      0.00000
    224      36.9157      0.00000
    225      37.1435      0.00000
    226      37.4000      0.00000
    227      37.5068      0.00000
    228      37.6252      0.00000
    229      37.8835      0.00000
    230      38.0012      0.00000
    231      38.1769      0.00000
    232      38.3210      0.00000
    233      38.4649      0.00000
    234      38.5917      0.00000
    235      38.6940      0.00000
    236      38.7308      0.00000
    237      38.8843      0.00000
    238      39.0387      0.00000
    239      39.1905      0.00000
    240      39.3973      0.00000
    241      39.5356      0.00000
    242      39.6187      0.00000
    243      39.6586      0.00000
    244      39.7925      0.00000
    245      40.0659      0.00000
    246      40.0947      0.00000
    247      40.1903      0.00000
    248      40.3507      0.00000
    249      40.5512      0.00000
    250      40.6039      0.00000
    251      40.8122      0.00000
    252      40.9989      0.00000
    253      41.1113      0.00000
    254      41.2022      0.00000
    255      41.2973      0.00000
    256      41.3363      0.00000
    257      41.4573      0.00000
    258      41.4954      0.00000
    259      41.5571      0.00000
    260      41.5912      0.00000
    261      41.6079      0.00000
    262      41.6360      0.00000
    263      41.6932      0.00000
    264      41.7132      0.00000
    265      41.8273      0.00000
    266      41.8565      0.00000
    267      41.8907      0.00000
    268      41.9411      0.00000
    269      41.9899      0.00000
    270      42.0088      0.00000
    271      42.0328      0.00000
    272      42.0734      0.00000
    273      42.0898      0.00000
    274      42.1127      0.00000
    275      42.1225      0.00000
    276      42.1533      0.00000
    277      42.1699      0.00000
    278      42.1911      0.00000
    279      42.2064      0.00000
    280      42.2231      0.00000
    281      42.2319      0.00000
    282      42.2448      0.00000
    283      42.2873      0.00000
    284      42.3974      0.00000
    285      42.4799      0.00000
    286      42.4883      0.00000
    287      42.6054      0.00000
    288      42.6798      0.00000
    289      42.7165      0.00000
    290      42.8055      0.00000
    291      42.8073      0.00000
    292      42.9879      0.00000
    293      43.1364      0.00000
    294      43.2719      0.00000
    295      43.4250      0.00000
    296      43.5529      0.00000
    297      43.5996      0.00000
    298      43.8611      0.00000
    299      44.1699      0.00000
    300      44.1854      0.00000
    301      44.4543      0.00000
    302      44.5519      0.00000
    303      44.6517      0.00000
    304      44.9453      0.00000
    305      45.0927      0.00000
    306      45.2748      0.00000
    307      45.4250      0.00000
    308      45.5137      0.00000
    309      45.5930      0.00000
    310      45.9188      0.00000
    311      46.0498      0.00000
    312      46.1016      0.00000
    313      46.1139      0.00000
    314      46.3183      0.00000
    315      46.3662      0.00000
    316      46.6079      0.00000
    317      46.7506      0.00000
    318      46.8559      0.00000
    319      46.9425      0.00000
    320      47.0237      0.00000
    321      47.1355      0.00000
    322      47.2348      0.00000
    323      47.2856      0.00000
    324      47.3864      0.00000
    325      47.4143      0.00000
    326      47.5072      0.00000
    327      47.5529      0.00000
    328      47.5785      0.00000
    329      47.6260      0.00000
    330      47.6992      0.00000
    331      47.8174      0.00000
    332      47.9071      0.00000
    333      47.9593      0.00000
    334      48.0448      0.00000
    335      48.1274      0.00000
    336      48.2762      0.00000
    337      48.3148      0.00000
    338      48.4858      0.00000
    339      48.5314      0.00000
    340      48.6496      0.00000
    341      48.6821      0.00000
    342      49.0284      0.00000
    343      49.2267      0.00000
    344      49.4071      0.00000
    345      49.5048      0.00000
    346      49.7093      0.00000
    347      49.8266      0.00000
    348      50.0144      0.00000
    349      50.1717      0.00000
    350      50.2878      0.00000
    351      50.5580      0.00000
    352      50.7179      0.00000
    353      50.7883      0.00000
    354      51.0291      0.00000
    355      51.1152      0.00000
    356      51.3693      0.00000
    357      51.4690      0.00000
    358      51.6000      0.00000
    359      51.7394      0.00000
    360      51.9717      0.00000
    361      52.1371      0.00000
    362      52.2372      0.00000
    363      52.2964      0.00000
    364      52.3623      0.00000
    365      52.6042      0.00000
    366      52.6859      0.00000
    367      52.8634      0.00000
    368      53.1276      0.00000
    369      53.2484      0.00000
    370      53.3535      0.00000
    371      53.5287      0.00000
    372      53.5990      0.00000
    373      53.6866      0.00000
    374      53.9335      0.00000
    375      54.0515      0.00000
    376      54.1011      0.00000
    377      54.1957      0.00000
    378      54.3497      0.00000
    379      54.4797      0.00000
    380      54.8016      0.00000
    381      54.8955      0.00000
    382      54.9524      0.00000
    383      55.0212      0.00000
    384      55.0809      0.00000
    385      55.2050      0.00000
    386      55.3068      0.00000
    387      55.5725      0.00000
    388      55.6433      0.00000
    389      55.8068      0.00000
    390      56.0299      0.00000
    391      56.1640      0.00000
    392      56.2661      0.00000
    393      56.4691      0.00000
    394      56.5520      0.00000
    395      56.7291      0.00000
    396      56.8116      0.00000
    397      56.9230      0.00000
    398      57.0365      0.00000
    399      57.1649      0.00000
    400      57.2851      0.00000
    401      57.4015      0.00000
    402      57.4815      0.00000
    403      57.5765      0.00000
    404      57.8244      0.00000
    405      57.9223      0.00000
    406      58.0418      0.00000
    407      58.0994      0.00000
    408      58.2487      0.00000
    409      58.5360      0.00000
    410      58.6445      0.00000
    411      58.6842      0.00000
    412      58.8414      0.00000
    413      58.9349      0.00000
    414      59.1937      0.00000
    415      59.4013      0.00000
    416      59.4710      0.00000
    417      59.6257      0.00000
    418      59.8598      0.00000
    419      59.9062      0.00000
    420      60.1069      0.00000
    421      60.2571      0.00000
    422      60.3305      0.00000
    423      60.3858      0.00000
    424      60.6077      0.00000
    425      60.7739      0.00000
    426      60.8093      0.00000
    427      60.9118      0.00000
    428      61.0325      0.00000
    429      61.2809      0.00000
    430      61.3271      0.00000
    431      61.5104      0.00000
    432      61.6106      0.00000
    433      61.7385      0.00000
    434      61.8691      0.00000
    435      62.0188      0.00000
    436      62.0729      0.00000
    437      62.2740      0.00000
    438      62.3576      0.00000
    439      62.4578      0.00000
    440      62.7630      0.00000
    441      62.8545      0.00000
    442      62.9801      0.00000
    443      63.0329      0.00000
    444      63.2485      0.00000
    445      63.3616      0.00000
    446      63.6539      0.00000
    447      63.7096      0.00000
    448      63.7920      0.00000
    449      63.9138      0.00000
    450      64.0344      0.00000
    451      64.1043      0.00000
    452      64.2562      0.00000
    453      64.3203      0.00000
    454      64.4624      0.00000
    455      64.5132      0.00000
    456      64.6343      0.00000
    457      64.7787      0.00000
    458      64.8281      0.00000
    459      64.9335      0.00000
    460      65.0426      0.00000
    461      65.1598      0.00000
    462      65.3548      0.00000
    463      65.4720      0.00000
    464      65.5773      0.00000
    465      65.7612      0.00000
    466      65.8445      0.00000
    467      66.1056      0.00000
    468      66.1263      0.00000
    469      66.4220      0.00000
    470      66.5425      0.00000
    471      66.6304      0.00000
    472      66.8222      0.00000
    473      67.0749      0.00000
    474      67.4199      0.00000
    475      67.4663      0.00000
    476      67.4969      0.00000
    477      67.6640      0.00000
    478      68.0602      0.00000
    479      68.3009      0.00000
    480      68.4218      0.00000
    481      68.5700      0.00000
    482      68.9162      0.00000
    483      69.1730      0.00000
    484      69.3737      0.00000
    485      69.5714      0.00000
    486      69.7490      0.00000
    487      69.8807      0.00000
    488      70.4167      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
 -7.267   0.027   0.026  -0.026  -0.006  -7.491   0.026   0.026
  0.027  -7.235  -0.008  -0.027   0.015   0.026  -7.460  -0.007
  0.026  -0.008  -7.254   0.004   0.009   0.026  -0.007  -7.479
 -0.026  -0.027   0.004  -7.268   0.020  -0.025  -0.026   0.004
 -0.006   0.015   0.009   0.020  -7.265  -0.005   0.015   0.009
 -7.491   0.026   0.026  -0.025  -0.005  -7.706   0.026   0.026
  0.026  -7.460  -0.007  -0.026   0.015   0.026  -7.675  -0.007
  0.026  -0.007  -7.479   0.004   0.009   0.026  -0.007  -7.693
 -0.025  -0.026   0.004  -7.493   0.020  -0.025  -0.026   0.004
 -0.005   0.015   0.009   0.020  -7.489  -0.005   0.014   0.009
  0.020   0.013  -0.008  -0.020   0.011   0.020   0.013  -0.008
  0.041   0.026  -0.016  -0.041   0.022   0.041   0.026  -0.016
  0.037  -0.021  -0.012  -0.004  -0.015   0.037  -0.021  -0.012
 -0.004   0.020  -0.023   0.038  -0.001  -0.004   0.020  -0.023
  0.025  -0.004  -0.022  -0.023   0.039   0.025  -0.004  -0.022
  0.050  -0.029  -0.017  -0.004  -0.023   0.050  -0.030  -0.017
 -0.004   0.028  -0.032   0.052  -0.001  -0.004   0.029  -0.032
  0.034  -0.004  -0.029  -0.032   0.053   0.035  -0.004  -0.030
 total augmentation occupancy for first ion, spin component:           1
  2.295  -0.309  -0.218   0.006  -0.224  -3.337   0.404   0.289   0.010   0.234  -0.178  -0.017  -0.088   0.007  -0.061  -0.000
 -0.309   1.567  -0.017   0.209   0.147   0.400  -2.518   0.038  -0.294  -0.172   0.237  -0.011   0.048  -0.041   0.015   0.001
 -0.218  -0.017   1.790  -0.337   0.044   0.303   0.031  -2.570   0.428   0.045   0.071  -0.001   0.003   0.036   0.021   0.001
  0.006   0.209  -0.337   2.025  -0.041   0.016  -0.292   0.410  -3.099   0.124   0.196   0.013  -0.001  -0.091   0.057   0.004
 -0.224   0.147   0.044  -0.041   1.841   0.238  -0.168   0.044   0.135  -2.899  -0.036  -0.016  -0.017  -0.003  -0.035   0.004
 -3.337   0.400   0.303   0.016   0.238   5.231  -0.366  -0.386  -0.209  -0.268   0.191   0.041   0.125  -0.013   0.059   0.004
  0.404  -2.518   0.031  -0.292  -0.168  -0.366   4.506  -0.035   0.305   0.150  -0.267   0.033  -0.064   0.088  -0.033  -0.002
  0.289   0.038  -2.570   0.410   0.044  -0.386  -0.035   4.225  -0.538  -0.199  -0.139  -0.006  -0.020  -0.090  -0.044  -0.001
  0.010  -0.294   0.428  -3.099   0.135  -0.209   0.305  -0.538   5.022  -0.269  -0.185  -0.037  -0.021   0.107  -0.050  -0.004
  0.234  -0.172   0.045   0.124  -2.899  -0.268   0.150  -0.199  -0.269   4.914   0.055   0.029  -0.024  -0.002   0.069  -0.002
 -0.178   0.237   0.071   0.196  -0.036   0.191  -0.267  -0.139  -0.185   0.055   2.028  -0.083   0.058  -0.042   0.030  -0.001
 -0.017  -0.011  -0.001   0.013  -0.016   0.041   0.033  -0.006  -0.037   0.029  -0.083   0.006   0.001   0.002  -0.002  -0.000
 -0.088   0.048   0.003  -0.001  -0.017   0.125  -0.064  -0.020  -0.021  -0.024   0.058   0.001   0.312  -0.008  -0.013  -0.034
  0.007  -0.041   0.036  -0.091  -0.003  -0.013   0.088  -0.090   0.107  -0.002  -0.042   0.002  -0.008   0.250  -0.020   0.001
 -0.061   0.015   0.021   0.057  -0.035   0.059  -0.033  -0.044  -0.050   0.069   0.030  -0.002  -0.013  -0.020   0.325   0.002
 -0.000   0.001   0.001   0.004   0.004   0.004  -0.002  -0.001  -0.004  -0.002  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.003  -0.002   0.000  -0.001   0.001  -0.005   0.001   0.001   0.007  -0.002   0.001  -0.000   0.001  -0.028   0.001  -0.000
 -0.002   0.003   0.003   0.002  -0.008   0.008  -0.002  -0.007  -0.009   0.015   0.005   0.000   0.003   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.491E+02 -.238E+02 -.579E+02   -.508E+02 0.231E+02 0.587E+02   0.288E+00 -.149E+01 0.126E+01   0.451E-02 0.145E-02 -.802E-02
   -.635E+02 0.278E+02 -.407E+02   0.635E+02 -.279E+02 0.424E+02   0.174E+01 -.790E+00 -.359E+00   0.964E-03 -.642E-03 0.132E-02
   -.414E+02 -.186E+02 -.643E+01   0.415E+02 0.184E+02 0.554E+01   0.329E+00 -.336E+00 0.289E+00   0.415E-02 -.420E-03 0.122E-03
   0.719E+02 -.521E+02 0.213E+02   -.727E+02 0.527E+02 -.226E+02   0.116E+01 0.121E+01 -.105E+01   -.115E-02 0.194E-02 0.300E-03
   0.900E+01 0.957E+02 -.714E+02   -.102E+02 -.971E+02 0.709E+02   0.185E+00 0.767E+00 0.658E+00   -.920E-02 -.784E-02 -.202E-01
   -.115E+02 -.104E+03 0.904E+02   0.132E+02 0.103E+03 -.904E+02   -.120E+01 0.765E-01 0.973E-01   -.900E-02 0.399E-02 0.228E-01
   -.112E+03 -.161E+02 0.120E+02   0.113E+03 0.195E+02 -.117E+02   0.135E+00 -.128E+01 -.660E+00   0.447E-02 -.604E-02 -.611E-03
   0.133E+03 0.312E+02 0.562E+02   -.134E+03 -.312E+02 -.575E+02   0.544E+00 0.500E-01 -.625E+00   -.359E-02 -.286E-02 0.864E-02
   0.111E+02 0.359E+02 -.361E+02   -.106E+02 -.345E+02 0.372E+02   -.429E+00 0.352E+00 -.595E+00   0.330E-02 -.287E-02 -.773E-02
   -.298E+02 0.438E+02 0.474E+02   0.302E+02 -.439E+02 -.484E+02   0.316E+00 -.169E+01 0.271E+00   -.815E-05 -.123E-02 0.686E-02
   0.626E+02 -.131E+01 -.104E+02   -.623E+02 0.154E+01 0.107E+02   -.157E+01 0.147E+00 -.804E+00   -.291E-02 0.329E-03 0.858E-03
   -.265E+02 -.523E+02 0.275E+02   0.256E+02 0.524E+02 -.273E+02   -.335E-01 0.623E+00 0.590E+00   0.460E-02 0.313E-02 0.884E-02
   -.186E+02 0.624E+02 0.307E+02   0.192E+02 -.623E+02 -.319E+02   0.291E+00 0.339E+00 0.303E+00   0.514E-02 -.379E-02 0.961E-02
   -.147E+02 -.353E+02 -.570E+02   0.159E+02 0.343E+02 0.579E+02   -.426E+00 0.222E+00 0.119E+01   -.808E-02 0.415E-02 -.102E-01
   0.345E+02 0.173E+02 -.132E+02   -.350E+02 -.171E+02 0.151E+02   0.190E-01 0.151E+01 -.526E+00   -.709E-02 -.262E-02 0.129E-02
   -.522E+02 -.107E+02 0.676E+01   0.527E+02 0.940E+01 -.862E+01   -.194E+01 -.106E+00 0.725E+00   0.436E-02 0.375E-02 -.981E-02
 -----------------------------------------------------------------------------------------------
   0.601E+00 0.396E+00 -.765E+00   0.284E-13 0.249E-13 -.142E-13   -.593E+00 -.392E+00 0.766E+00   -.952E-02 -.958E-02 0.410E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.29180      2.40923      0.93019        -1.400258     -2.119928      2.098576
      4.97452      5.13822      1.86306         1.720020     -0.846177      1.340891
      5.36463      1.83735      1.70774         0.450958     -0.487681     -0.609193
      1.72724      4.15047      5.44586         0.372738      1.843800     -2.306911
      3.47755      6.28526      0.08597        -1.006040     -0.663488      0.177077
      3.47264      3.13413      3.57228         0.489881     -0.877468      0.200366
      5.32132      1.37789      5.12842         1.424534      2.084654     -0.303457
      2.02945      1.22516      4.85617        -0.365868      0.022315     -1.892295
      0.52102      6.21742      0.13163         0.101560      1.674853      0.421998
      4.18078      5.63773      4.24282         0.719472     -1.746516     -0.677068
      2.01162      4.77221      2.12619        -1.231309      0.381968     -0.493511
      0.00263      3.38464      3.52887        -0.967012      0.746024      0.770303
      0.22514      0.22774      3.07472         0.908235      0.435954     -0.912840
      3.46666      3.09466      0.16061         0.810985     -0.769097      2.011793
      3.01294      0.74645      2.31226        -0.517741      1.730266      1.319409
      5.66805      4.11983      6.25263        -1.512110     -1.415053     -1.140362
 -----------------------------------------------------------------------------------
    total drift:                               -0.001957     -0.005577      0.004775


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.69468529 eV

  energy  without entropy=     -175.70191529  energy(sigma->0) =     -175.69709529
 
 d Force =-0.1678091E-01[-0.285E-01,-0.502E-02]  d Energy =-0.1705947E-01 0.279E-03
 d Force = 0.2075131E+01[ 0.191E+01, 0.224E+01]  d Ewald  = 0.2075057E+01 0.740E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.694685  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.755774 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
     LOOP+:  cpu time    3.55: real time    3.57


----------------------------------------- Iteration   38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.39: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.43

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.1917707E-01  (-0.2719274E-03)
 number of electron     112.0000005 magnetization 
 augmentation part       25.2057452 magnetization 

 Broyden mixing:
  rms(total) = 0.41292E-02    rms(broyden)= 0.40514E-02
  rms(prec ) = 0.75833E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.81948381
  -Hartree energ DENC   =      -963.49397588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05792743
  PAW double counting   =     15295.38035069   -14443.21761199
  entropy T*S    EENTRO =         0.00744625
  eigenvalues    EBANDS =      -257.80548828
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.67555997 eV

  energy without entropy =     -175.68300622  energy(sigma->0) =     -175.67804206


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




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


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

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1099611E-02  (-0.7630606E-03)
 number of electron     112.0000005 magnetization 
 augmentation part       25.2062601 magnetization 

 Broyden mixing:
  rms(total) = 0.53766E-02    rms(broyden)= 0.53319E-02
  rms(prec ) = 0.82388E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2807
  0.2807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.81948381
  -Hartree energ DENC   =      -963.50758916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05637693
  PAW double counting   =     15296.29274065   -14444.12881994
  entropy T*S    EENTRO =         0.00499925
  eigenvalues    EBANDS =      -257.79326011
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.67665958 eV

  energy without entropy =     -175.68165883  energy(sigma->0) =     -175.67832600


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




----------------------------------------- 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    0.37: 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  :   908
 total energy-change (2. order) : 0.5148655E-04  (-0.1609446E-04)
 number of electron     112.0000005 magnetization 
 augmentation part       25.2062601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6515.81948381
  -Hartree energ DENC   =      -963.49348146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05703924
  PAW double counting   =     15296.35442078   -14444.19161984
  entropy T*S    EENTRO =         0.00499921
  eigenvalues    EBANDS =      -257.80553421
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.67660810 eV

  energy without entropy =     -175.68160731  energy(sigma->0) =     -175.67827450


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




 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 -36.6560       2 -36.4655       3 -36.6813       4 -36.4686       5 -33.6225
       6 -34.0807       7 -34.1095       8 -33.7535       9 -34.8757      10 -34.2133
      11 -34.8200      12 -34.9493      13 -38.9099      14 -39.0101      15 -38.4176
      16 -38.3347
 
 
 
 E-fermi :   6.4869     XC(G=0): -12.6541     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7233      2.00000
      2     -24.6570      2.00000
      3     -24.6161      2.00000
      4     -24.4876      2.00000
      5     -24.3958      2.00000
      6     -24.3701      2.00000
      7     -24.2647      2.00000
      8     -24.1714      2.00000
      9     -24.0791      2.00000
     10     -23.9645      2.00000
     11     -23.9228      2.00000
     12     -23.5943      2.00000
     13      -1.3512      2.00000
     14       1.2008      2.00000
     15       1.3499      2.00000
     16       1.5334      2.00000
     17       1.6923      2.00000
     18       1.8060      2.00000
     19       1.8636      2.00000
     20       2.1003      2.00000
     21       2.1643      2.00000
     22       2.3729      2.00000
     23       2.3953      2.00000
     24       2.6044      2.00000
     25       2.6758      2.00000
     26       2.7524      2.00000
     27       2.8536      2.00000
     28       3.0031      2.00000
     29       3.2335      2.00000
     30       3.2556      2.00000
     31       3.4548      2.00000
     32       3.5121      2.00000
     33       3.6601      2.00000
     34       3.7842      2.00000
     35       3.8390      2.00000
     36       3.9843      2.00000
     37       4.0732      2.00000
     38       4.2063      2.00000
     39       4.2678      2.00000
     40       4.3629      2.00000
     41       4.4647      2.00000
     42       4.5222      2.00000
     43       4.7392      2.00000
     44       4.7919      2.00000
     45       4.9382      2.00000
     46       5.0042      2.00000
     47       5.1017      2.00000
     48       5.1416      2.00000
     49       5.4353      2.00000
     50       5.5879      2.00000
     51       5.7738      2.00000
     52       5.8631      2.00000
     53       5.9183      2.00000
     54       5.9245      2.00000
     55       6.0726      2.00000
     56       6.4143      2.00001
     57       6.7912     -0.00001
     58       6.8909     -0.00000
     59       7.0636     -0.00000
     60       7.3563     -0.00000
     61       7.3759     -0.00000
     62       7.4612     -0.00000
     63       7.6458     -0.00000
     64       7.7218     -0.00000
     65       7.8336     -0.00000
     66       8.0113     -0.00000
     67       8.0988     -0.00000
     68       8.1013     -0.00000
     69       8.2862     -0.00000
     70       8.4256     -0.00000
     71       8.5066     -0.00000
     72       8.6733     -0.00000
     73       8.7409     -0.00000
     74       8.8486      0.00000
     75       8.9340      0.00000
     76       9.1963      0.00000
     77       9.3153      0.00000
     78       9.4519      0.00000
     79       9.5168      0.00000
     80       9.7398      0.00000
     81       9.8120      0.00000
     82       9.8956      0.00000
     83      10.0551      0.00000
     84      10.1014      0.00000
     85      10.1392      0.00000
     86      10.2157      0.00000
     87      10.3819      0.00000
     88      10.4443      0.00000
     89      10.6235      0.00000
     90      10.7119      0.00000
     91      10.7464      0.00000
     92      11.0343      0.00000
     93      11.0779      0.00000
     94      11.2687      0.00000
     95      11.3153      0.00000
     96      11.4055      0.00000
     97      11.5128      0.00000
     98      11.5673      0.00000
     99      11.8872      0.00000
    100      12.0605      0.00000
    101      12.1251      0.00000
    102      12.3428      0.00000
    103      12.5405      0.00000
    104      13.0530      0.00000
    105      13.6800      0.00000
    106      14.5821      0.00000
    107      15.0705      0.00000
    108      16.0084      0.00000
    109      16.2289      0.00000
    110      16.5486      0.00000
    111      16.7705      0.00000
    112      16.9006      0.00000
    113      16.9981      0.00000
    114      17.5219      0.00000
    115      17.5978      0.00000
    116      17.8523      0.00000
    117      18.1536      0.00000
    118      18.6712      0.00000
    119      18.8039      0.00000
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    488      70.2975      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
 -7.267   0.026   0.026  -0.026  -0.006  -7.491   0.026   0.026
  0.026  -7.236  -0.008  -0.026   0.015   0.026  -7.461  -0.008
  0.026  -0.008  -7.255   0.004   0.009   0.026  -0.008  -7.479
 -0.026  -0.026   0.004  -7.268   0.020  -0.025  -0.026   0.004
 -0.006   0.015   0.009   0.020  -7.265  -0.006   0.015   0.009
 -7.491   0.026   0.026  -0.025  -0.006  -7.706   0.026   0.026
  0.026  -7.461  -0.008  -0.026   0.015   0.026  -7.675  -0.008
  0.026  -0.008  -7.479   0.004   0.009   0.026  -0.008  -7.694
 -0.025  -0.026   0.004  -7.493   0.019  -0.025  -0.026   0.004
 -0.006   0.015   0.009   0.019  -7.489  -0.005   0.014   0.009
  0.020   0.013  -0.007  -0.020   0.011   0.020   0.013  -0.008
  0.040   0.026  -0.015  -0.040   0.022   0.041   0.026  -0.015
  0.038  -0.022  -0.012  -0.004  -0.016   0.039  -0.022  -0.012
 -0.004   0.021  -0.024   0.039  -0.001  -0.004   0.021  -0.024
  0.025  -0.004  -0.023  -0.024   0.041   0.026  -0.004  -0.023
  0.052  -0.030  -0.017  -0.004  -0.023   0.052  -0.030  -0.017
 -0.004   0.029  -0.033   0.054  -0.001  -0.004   0.029  -0.033
  0.035  -0.004  -0.031  -0.032   0.055   0.036  -0.004  -0.031
 total augmentation occupancy for first ion, spin component:           1
  2.296  -0.298  -0.216   0.003  -0.223  -3.340   0.391   0.288   0.014   0.230  -0.179  -0.017  -0.089   0.006  -0.063  -0.001
 -0.298   1.567  -0.015   0.211   0.152   0.386  -2.518   0.036  -0.297  -0.178   0.242  -0.011   0.049  -0.042   0.014   0.001
 -0.216  -0.015   1.794  -0.331   0.043   0.301   0.030  -2.577   0.418   0.043   0.070  -0.001   0.005   0.038   0.019   0.001
  0.003   0.211  -0.331   2.023  -0.035   0.021  -0.294   0.399  -3.096   0.117   0.184   0.013  -0.003  -0.095   0.056   0.004
 -0.223   0.152   0.043  -0.035   1.846   0.234  -0.174   0.042   0.128  -2.904  -0.038  -0.016  -0.015  -0.003  -0.035   0.004
 -3.340   0.386   0.301   0.021   0.234   5.235  -0.349  -0.386  -0.216  -0.262   0.189   0.041   0.128  -0.012   0.061   0.004
  0.391  -2.518   0.030  -0.294  -0.174  -0.349   4.505  -0.035   0.308   0.157  -0.275   0.034  -0.065   0.090  -0.033  -0.002
  0.288   0.036  -2.577   0.399   0.042  -0.386  -0.035   4.233  -0.525  -0.194  -0.140  -0.006  -0.022  -0.091  -0.043  -0.001
  0.014  -0.297   0.418  -3.096   0.128  -0.216   0.308  -0.525   5.016  -0.259  -0.174  -0.036  -0.021   0.112  -0.049  -0.004
  0.230  -0.178   0.043   0.117  -2.904  -0.262   0.157  -0.194  -0.259   4.921   0.054   0.029  -0.026  -0.001   0.070  -0.002
 -0.179   0.242   0.070   0.184  -0.038   0.189  -0.275  -0.140  -0.174   0.054   2.030  -0.083   0.060  -0.042   0.032  -0.001
 -0.017  -0.011  -0.001   0.013  -0.016   0.041   0.034  -0.006  -0.036   0.029  -0.083   0.006   0.001   0.002  -0.002  -0.000
 -0.089   0.049   0.005  -0.003  -0.015   0.128  -0.065  -0.022  -0.021  -0.026   0.060   0.001   0.312  -0.008  -0.013  -0.034
  0.006  -0.042   0.038  -0.095  -0.003  -0.012   0.090  -0.091   0.112  -0.001  -0.042   0.002  -0.008   0.250  -0.019   0.001
 -0.063   0.014   0.019   0.056  -0.035   0.061  -0.033  -0.043  -0.049   0.070   0.032  -0.002  -0.013  -0.019   0.325   0.002
 -0.001   0.001   0.001   0.004   0.004   0.004  -0.002  -0.001  -0.004  -0.002  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.003  -0.002   0.000  -0.001   0.002  -0.005   0.001   0.001   0.007  -0.002   0.001  -0.000   0.001  -0.028   0.001  -0.000
 -0.002   0.003   0.004   0.002  -0.009   0.009  -0.002  -0.007  -0.009   0.016   0.005   0.000   0.003   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.501E+02 -.230E+02 -.573E+02   -.518E+02 0.223E+02 0.582E+02   0.239E+00 -.152E+01 0.125E+01   -.667E-02 -.363E-03 0.407E-02
   -.642E+02 0.295E+02 -.436E+02   0.641E+02 -.295E+02 0.456E+02   0.172E+01 -.924E+00 -.296E+00   -.950E-02 0.387E-02 -.472E-02
   -.422E+02 -.196E+02 -.756E+01   0.425E+02 0.194E+02 0.677E+01   0.338E+00 -.256E+00 0.357E+00   -.366E-02 0.115E-02 0.438E-02
   0.705E+02 -.532E+02 0.207E+02   -.711E+02 0.538E+02 -.219E+02   0.119E+01 0.125E+01 -.106E+01   -.444E-02 -.369E-02 -.209E-02
   0.106E+02 0.926E+02 -.659E+02   -.120E+02 -.938E+02 0.649E+02   0.200E+00 0.691E+00 0.859E+00   0.356E-02 -.912E-02 0.268E-01
   -.151E+02 -.105E+03 0.887E+02   0.168E+02 0.104E+03 -.886E+02   -.119E+01 0.888E-01 0.118E+00   0.296E-01 -.738E-02 -.254E-01
   -.108E+03 -.164E+02 0.125E+02   0.109E+03 0.195E+02 -.121E+02   0.198E+00 -.113E+01 -.696E+00   -.906E-02 0.540E-02 -.229E-02
   0.129E+03 0.342E+02 0.515E+02   -.130E+03 -.344E+02 -.524E+02   0.532E+00 0.116E+00 -.770E+00   -.175E-02 0.524E-02 -.132E-01
   0.101E+02 0.352E+02 -.353E+02   -.961E+01 -.338E+02 0.363E+02   -.358E+00 0.350E+00 -.620E+00   0.256E-03 -.421E-02 0.744E-02
   -.298E+02 0.436E+02 0.466E+02   0.302E+02 -.436E+02 -.475E+02   0.391E+00 -.165E+01 0.284E+00   -.297E-02 0.337E-02 -.717E-02
   0.630E+02 -.199E+01 -.101E+02   -.627E+02 0.221E+01 0.104E+02   -.158E+01 0.207E+00 -.811E+00   0.143E-02 0.241E-02 -.159E-02
   -.237E+02 -.526E+02 0.286E+02   0.228E+02 0.528E+02 -.285E+02   -.128E+00 0.583E+00 0.498E+00   0.919E-03 -.476E-02 -.435E-02
   -.174E+02 0.628E+02 0.309E+02   0.180E+02 -.627E+02 -.322E+02   0.242E+00 0.351E+00 0.236E+00   -.390E-02 0.455E-02 -.739E-02
   -.151E+02 -.344E+02 -.547E+02   0.162E+02 0.334E+02 0.555E+02   -.457E+00 0.176E+00 0.112E+01   0.201E-02 -.305E-02 0.770E-02
   0.342E+02 0.178E+02 -.132E+02   -.348E+02 -.176E+02 0.151E+02   0.661E-01 0.147E+01 -.507E+00   0.112E-01 0.488E-02 0.324E-02
   -.516E+02 -.955E+01 0.760E+01   0.520E+02 0.818E+01 -.958E+01   -.199E+01 -.301E-01 0.654E+00   0.611E-02 -.181E-02 0.240E-02
 -----------------------------------------------------------------------------------------------
   0.569E+00 0.217E+00 -.595E+00   -.568E-13 -.249E-13 0.213E-13   -.581E+00 -.217E+00 0.613E+00   0.132E-01 -.351E-02 -.122E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.29664      2.40938      0.92826        -1.505403     -2.185721      2.125144
      4.97811      5.14888      1.85649         1.686051     -0.970539      1.652548
      5.35969      1.83163      1.70044         0.570738     -0.426029     -0.425073
      1.72129      4.14746      5.44466         0.547922      1.841920     -2.255779
      3.48473      6.28251      0.09457        -1.185987     -0.552896     -0.107382
      3.45910      3.13234      3.56383         0.627202     -0.810587      0.253302
      5.32468      1.38075      5.12009         1.353779      2.032165     -0.267471
      2.02663      1.23004      4.84904        -0.225507     -0.092398     -1.666810
      0.52074      6.21703      0.12816         0.174378      1.726844      0.378797
      4.17517      5.63229      4.24449         0.821826     -1.653840     -0.650345
      2.01240      4.77082      2.12283        -1.312091      0.434447     -0.480020
      0.00677      3.38650      3.53510        -1.042717      0.698815      0.604279
      0.22909      0.22648      3.07598         0.786717      0.452372     -1.011526
      3.47033      3.09864      0.16452         0.699508     -0.797231      1.869774
      3.00737      0.74520      2.31302        -0.452889      1.700281      1.313914
      5.67116      4.12096      6.26219        -1.541951     -1.400921     -1.327601
 -----------------------------------------------------------------------------------
    total drift:                                0.001576     -0.003318      0.005752


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.67660810 eV

  energy  without entropy=     -175.68160731  energy(sigma->0) =     -175.67827450
 
 d Force =-0.1859659E-01[-0.304E-01,-0.680E-02]  d Energy =-0.1807719E-01-0.519E-03
 d Force = 0.2129669E+01[ 0.196E+01, 0.230E+01]  d Ewald  = 0.2129612E+01 0.570E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.676608  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.737696 eV

  maximum distance moved by ions :      0.25E-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= 1.995 BETA=-1.001
     LOOP+:  cpu time    3.57: real time    3.59


----------------------------------------- Iteration   39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: real time    1.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2101661E-01  (-0.5128450E-03)
 number of electron     111.9999990 magnetization 
 augmentation part       25.2064979 magnetization 

 Broyden mixing:
  rms(total) = 0.63781E-02    rms(broyden)= 0.62594E-02
  rms(prec ) = 0.11748E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6517.97595367
  -Hartree energ DENC   =      -961.20579368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05710410
  PAW double counting   =     15292.04086912   -14439.88510084
  entropy T*S    EENTRO =         0.00499787
  eigenvalues    EBANDS =      -257.90868813
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.65564297 eV

  energy without entropy =     -175.66064084  energy(sigma->0) =     -175.65730893


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




----------------------------------------- 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    0.40: 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    0.71: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.9046670E-03  (-0.9100565E-03)
 number of electron     111.9999990 magnetization 
 augmentation part       25.2051564 magnetization 

 Broyden mixing:
  rms(total) = 0.66991E-02    rms(broyden)= 0.66892E-02
  rms(prec ) = 0.14656E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4848
  0.4848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6517.97595367
  -Hartree energ DENC   =      -961.17064005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05977016
  PAW double counting   =     15291.81326918   -14439.66004464
  entropy T*S    EENTRO =         0.00499748
  eigenvalues    EBANDS =      -257.93953625
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.65654764 eV

  energy without entropy =     -175.66154512  energy(sigma->0) =     -175.65821347


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




----------------------------------------- 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    0.38: 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  :   920
 total energy-change (2. order) : 0.1270710E-03  (-0.2165526E-04)
 number of electron     111.9999990 magnetization 
 augmentation part       25.2058688 magnetization 

 Broyden mixing:
  rms(total) = 0.31933E-02    rms(broyden)= 0.31911E-02
  rms(prec ) = 0.36166E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5201
  0.6773  0.3629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6517.97595367
  -Hartree energ DENC   =      -961.19356186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05818013
  PAW double counting   =     15291.94018318   -14439.78544448
  entropy T*S    EENTRO =         0.00499770
  eigenvalues    EBANDS =      -257.91959177
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.65642057 eV

  energy without entropy =     -175.66141827  energy(sigma->0) =     -175.65808647


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




----------------------------------------- Iteration   39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.28: 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    0.59: real time    0.59

 eigenvalue-minimisations  :   668
 total energy-change (2. order) :-0.1054743E-05  (-0.4658040E-06)
 number of electron     111.9999990 magnetization 
 augmentation part       25.2058688 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6517.97595367
  -Hartree energ DENC   =      -961.19052574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05821239
  PAW double counting   =     15292.17157584   -14440.01697395
  entropy T*S    EENTRO =         0.00499770
  eigenvalues    EBANDS =      -257.92245987
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.65642163 eV

  energy without entropy =     -175.66141932  energy(sigma->0) =     -175.65808752


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




 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 -36.6581       2 -36.4512       3 -36.6963       4 -36.4635       5 -33.6284
       6 -34.0735       7 -34.1218       8 -33.7557       9 -34.8772      10 -34.2286
      11 -34.8040      12 -34.9591      13 -38.9075      14 -39.0183      15 -38.4148
      16 -38.3342
 
 
 
 E-fermi :   6.4723     XC(G=0): -12.6543     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7284      2.00000
      2     -24.6535      2.00000
      3     -24.6161      2.00000
      4     -24.4867      2.00000
      5     -24.3970      2.00000
      6     -24.3587      2.00000
      7     -24.2655      2.00000
      8     -24.1739      2.00000
      9     -24.0847      2.00000
     10     -23.9755      2.00000
     11     -23.9184      2.00000
     12     -23.6165      2.00000
     13      -1.3515      2.00000
     14       1.1952      2.00000
     15       1.3486      2.00000
     16       1.5308      2.00000
     17       1.6933      2.00000
     18       1.8066      2.00000
     19       1.8579      2.00000
     20       2.0945      2.00000
     21       2.1673      2.00000
     22       2.3734      2.00000
     23       2.3986      2.00000
     24       2.6004      2.00000
     25       2.6776      2.00000
     26       2.7506      2.00000
     27       2.8484      2.00000
     28       3.0047      2.00000
     29       3.2361      2.00000
     30       3.2601      2.00000
     31       3.4512      2.00000
     32       3.5061      2.00000
     33       3.6632      2.00000
     34       3.7785      2.00000
     35       3.8353      2.00000
     36       3.9795      2.00000
     37       4.0782      2.00000
     38       4.1994      2.00000
     39       4.2641      2.00000
     40       4.3686      2.00000
     41       4.4670      2.00000
     42       4.5309      2.00000
     43       4.7346      2.00000
     44       4.7833      2.00000
     45       4.9428      2.00000
     46       5.0082      2.00000
     47       5.1068      2.00000
     48       5.1451      2.00000
     49       5.4465      2.00000
     50       5.5806      2.00000
     51       5.7804      2.00000
     52       5.8621      2.00000
     53       5.9175      2.00000
     54       5.9237      2.00000
     55       6.0677      2.00000
     56       6.3997      2.00000
     57       6.7870     -0.00000
     58       6.8867     -0.00000
     59       7.0527     -0.00000
     60       7.3596     -0.00000
     61       7.3755     -0.00000
     62       7.4551     -0.00000
     63       7.6368     -0.00000
     64       7.7305     -0.00000
     65       7.8346     -0.00000
     66       8.0160     -0.00000
     67       8.0864     -0.00000
     68       8.1056     -0.00000
     69       8.2807     -0.00000
     70       8.4290     -0.00000
     71       8.5013     -0.00000
     72       8.6681     -0.00000
     73       8.7419     -0.00000
     74       8.8605      0.00000
     75       8.9312      0.00000
     76       9.2059      0.00000
     77       9.3174      0.00000
     78       9.4506      0.00000
     79       9.5135      0.00000
     80       9.7349      0.00000
     81       9.8062      0.00000
     82       9.8942      0.00000
     83      10.0574      0.00000
     84      10.1008      0.00000
     85      10.1377      0.00000
     86      10.2104      0.00000
     87      10.3893      0.00000
     88      10.4446      0.00000
     89      10.6238      0.00000
     90      10.7151      0.00000
     91      10.7522      0.00000
     92      11.0429      0.00000
     93      11.0885      0.00000
     94      11.2831      0.00000
     95      11.3237      0.00000
     96      11.3950      0.00000
     97      11.5116      0.00000
     98      11.5529      0.00000
     99      11.8806      0.00000
    100      12.0518      0.00000
    101      12.1400      0.00000
    102      12.3465      0.00000
    103      12.5347      0.00000
    104      13.0390      0.00000
    105      13.6688      0.00000
    106      14.6095      0.00000
    107      15.0780      0.00000
    108      16.0277      0.00000
    109      16.2271      0.00000
    110      16.5474      0.00000
    111      16.7816      0.00000
    112      16.8909      0.00000
    113      16.9975      0.00000
    114      17.5237      0.00000
    115      17.6012      0.00000
    116      17.8423      0.00000
    117      18.1612      0.00000
    118      18.6591      0.00000
    119      18.7844      0.00000
    120      18.9854      0.00000
    121      19.1996      0.00000
    122      19.5188      0.00000
    123      19.6232      0.00000
    124      19.9952      0.00000
    125      20.0475      0.00000
    126      20.1559      0.00000
    127      20.1918      0.00000
    128      20.3798      0.00000
    129      20.5588      0.00000
    130      20.7872      0.00000
    131      20.8048      0.00000
    132      20.9397      0.00000
    133      21.2069      0.00000
    134      21.5908      0.00000
    135      21.7576      0.00000
    136      22.0329      0.00000
    137      22.1292      0.00000
    138      22.1615      0.00000
    139      22.3540      0.00000
    140      22.6983      0.00000
    141      22.8509      0.00000
    142      23.0309      0.00000
    143      23.1558      0.00000
    144      23.3033      0.00000
    145      23.5287      0.00000
    146      23.7765      0.00000
    147      23.9205      0.00000
    148      24.0094      0.00000
    149      24.1713      0.00000
    150      24.4008      0.00000
    151      24.4828      0.00000
    152      24.7693      0.00000
    153      25.0130      0.00000
    154      25.1745      0.00000
    155      25.3283      0.00000
    156      25.4048      0.00000
    157      25.6418      0.00000
    158      25.8397      0.00000
    159      26.0310      0.00000
    160      26.1605      0.00000
    161      26.2554      0.00000
    162      26.7809      0.00000
    163      26.8526      0.00000
    164      26.9259      0.00000
    165      27.0833      0.00000
    166      27.4975      0.00000
    167      27.6857      0.00000
    168      27.8548      0.00000
    169      28.1690      0.00000
    170      28.2017      0.00000
    171      28.3403      0.00000
    172      28.4779      0.00000
    173      28.8229      0.00000
    174      29.0496      0.00000
    175      29.1674      0.00000
    176      29.3334      0.00000
    177      29.4435      0.00000
    178      29.6990      0.00000
    179      29.8705      0.00000
    180      30.3080      0.00000
    181      30.4149      0.00000
    182      30.6472      0.00000
    183      30.7687      0.00000
    184      30.9685      0.00000
    185      31.1492      0.00000
    186      31.2984      0.00000
    187      31.6247      0.00000
    188      31.6907      0.00000
    189      31.9923      0.00000
    190      32.2719      0.00000
    191      32.4316      0.00000
    192      32.6233      0.00000
    193      32.8298      0.00000
    194      32.9476      0.00000
    195      33.0969      0.00000
    196      33.1221      0.00000
    197      33.4795      0.00000
    198      33.6471      0.00000
    199      33.6778      0.00000
    200      33.7635      0.00000
    201      33.9584      0.00000
    202      34.0413      0.00000
    203      34.1110      0.00000
    204      34.1650      0.00000
    205      34.2957      0.00000
    206      34.4015      0.00000
    207      34.4588      0.00000
    208      34.5829      0.00000
    209      34.6289      0.00000
    210      34.6531      0.00000
    211      34.9089      0.00000
    212      35.1002      0.00000
    213      35.3406      0.00000
    214      35.6013      0.00000
    215      35.8059      0.00000
    216      35.8984      0.00000
    217      35.9504      0.00000
    218      36.1070      0.00000
    219      36.1918      0.00000
    220      36.3973      0.00000
    221      36.4454      0.00000
    222      36.6964      0.00000
    223      36.7708      0.00000
    224      36.9489      0.00000
    225      37.0758      0.00000
    226      37.3924      0.00000
    227      37.5418      0.00000
    228      37.5660      0.00000
    229      37.9070      0.00000
    230      38.0033      0.00000
    231      38.1832      0.00000
    232      38.3185      0.00000
    233      38.4788      0.00000
    234      38.5676      0.00000
    235      38.6518      0.00000
    236      38.7217      0.00000
    237      38.9158      0.00000
    238      39.0636      0.00000
    239      39.2044      0.00000
    240      39.3889      0.00000
    241      39.5367      0.00000
    242      39.6135      0.00000
    243      39.6659      0.00000
    244      39.8000      0.00000
    245      40.0444      0.00000
    246      40.1250      0.00000
    247      40.1527      0.00000
    248      40.2973      0.00000
    249      40.5346      0.00000
    250      40.5983      0.00000
    251      40.8290      0.00000
    252      41.0064      0.00000
    253      41.0922      0.00000
    254      41.2063      0.00000
    255      41.2930      0.00000
    256      41.2995      0.00000
    257      41.4550      0.00000
    258      41.4932      0.00000
    259      41.5487      0.00000
    260      41.5962      0.00000
    261      41.6084      0.00000
    262      41.6390      0.00000
    263      41.6927      0.00000
    264      41.7061      0.00000
    265      41.8149      0.00000
    266      41.8589      0.00000
    267      41.8858      0.00000
    268      41.9383      0.00000
    269      41.9873      0.00000
    270      41.9960      0.00000
    271      42.0280      0.00000
    272      42.0780      0.00000
    273      42.0961      0.00000
    274      42.1178      0.00000
    275      42.1231      0.00000
    276      42.1414      0.00000
    277      42.1636      0.00000
    278      42.1856      0.00000
    279      42.2103      0.00000
    280      42.2179      0.00000
    281      42.2245      0.00000
    282      42.2558      0.00000
    283      42.2753      0.00000
    284      42.3915      0.00000
    285      42.4840      0.00000
    286      42.4935      0.00000
    287      42.6046      0.00000
    288      42.6676      0.00000
    289      42.7110      0.00000
    290      42.7840      0.00000
    291      42.8114      0.00000
    292      42.9950      0.00000
    293      43.1340      0.00000
    294      43.2808      0.00000
    295      43.4009      0.00000
    296      43.5144      0.00000
    297      43.5981      0.00000
    298      43.9125      0.00000
    299      44.1372      0.00000
    300      44.2121      0.00000
    301      44.4645      0.00000
    302      44.6262      0.00000
    303      44.6967      0.00000
    304      44.9257      0.00000
    305      45.0676      0.00000
    306      45.3035      0.00000
    307      45.3975      0.00000
    308      45.5418      0.00000
    309      45.6455      0.00000
    310      45.8904      0.00000
    311      46.0156      0.00000
    312      46.0941      0.00000
    313      46.1043      0.00000
    314      46.3291      0.00000
    315      46.3782      0.00000
    316      46.6209      0.00000
    317      46.7728      0.00000
    318      46.8634      0.00000
    319      46.9144      0.00000
    320      47.0020      0.00000
    321      47.1384      0.00000
    322      47.2372      0.00000
    323      47.2642      0.00000
    324      47.3902      0.00000
    325      47.4404      0.00000
    326      47.5119      0.00000
    327      47.5350      0.00000
    328      47.5645      0.00000
    329      47.6280      0.00000
    330      47.7024      0.00000
    331      47.8389      0.00000
    332      47.9131      0.00000
    333      47.9796      0.00000
    334      48.0880      0.00000
    335      48.0921      0.00000
    336      48.2669      0.00000
    337      48.3205      0.00000
    338      48.4718      0.00000
    339      48.5986      0.00000
    340      48.6231      0.00000
    341      48.6981      0.00000
    342      49.0693      0.00000
    343      49.1915      0.00000
    344      49.3885      0.00000
    345      49.5218      0.00000
    346      49.7132      0.00000
    347      49.8224      0.00000
    348      50.0101      0.00000
    349      50.1948      0.00000
    350      50.2824      0.00000
    351      50.5960      0.00000
    352      50.7100      0.00000
    353      50.7642      0.00000
    354      51.0118      0.00000
    355      51.0883      0.00000
    356      51.3211      0.00000
    357      51.4806      0.00000
    358      51.6050      0.00000
    359      51.6932      0.00000
    360      51.9729      0.00000
    361      52.1595      0.00000
    362      52.2317      0.00000
    363      52.3003      0.00000
    364      52.3511      0.00000
    365      52.5774      0.00000
    366      52.6689      0.00000
    367      52.8268      0.00000
    368      53.1176      0.00000
    369      53.2622      0.00000
    370      53.3791      0.00000
    371      53.5298      0.00000
    372      53.6602      0.00000
    373      53.6916      0.00000
    374      53.9155      0.00000
    375      54.0303      0.00000
    376      54.1288      0.00000
    377      54.2087      0.00000
    378      54.3504      0.00000
    379      54.4906      0.00000
    380      54.7902      0.00000
    381      54.8524      0.00000
    382      54.9286      0.00000
    383      55.0223      0.00000
    384      55.0538      0.00000
    385      55.2692      0.00000
    386      55.2983      0.00000
    387      55.6058      0.00000
    388      55.6493      0.00000
    389      55.8098      0.00000
    390      56.0116      0.00000
    391      56.1722      0.00000
    392      56.2454      0.00000
    393      56.4476      0.00000
    394      56.5603      0.00000
    395      56.7206      0.00000
    396      56.8509      0.00000
    397      56.9494      0.00000
    398      57.0614      0.00000
    399      57.1605      0.00000
    400      57.2879      0.00000
    401      57.4080      0.00000
    402      57.4413      0.00000
    403      57.5320      0.00000
    404      57.7905      0.00000
    405      57.9406      0.00000
    406      58.0401      0.00000
    407      58.0581      0.00000
    408      58.2255      0.00000
    409      58.4990      0.00000
    410      58.6125      0.00000
    411      58.7048      0.00000
    412      58.8274      0.00000
    413      58.9115      0.00000
    414      59.1986      0.00000
    415      59.4198      0.00000
    416      59.4542      0.00000
    417      59.6541      0.00000
    418      59.8536      0.00000
    419      59.9280      0.00000
    420      60.1508      0.00000
    421      60.2223      0.00000
    422      60.2910      0.00000
    423      60.4564      0.00000
    424      60.5544      0.00000
    425      60.7635      0.00000
    426      60.8141      0.00000
    427      60.9389      0.00000
    428      61.0455      0.00000
    429      61.2731      0.00000
    430      61.3139      0.00000
    431      61.5319      0.00000
    432      61.5911      0.00000
    433      61.7219      0.00000
    434      61.8580      0.00000
    435      61.9389      0.00000
    436      62.0907      0.00000
    437      62.3022      0.00000
    438      62.3436      0.00000
    439      62.4789      0.00000
    440      62.7573      0.00000
    441      62.8794      0.00000
    442      62.9561      0.00000
    443      63.0076      0.00000
    444      63.2125      0.00000
    445      63.3971      0.00000
    446      63.6487      0.00000
    447      63.7046      0.00000
    448      63.8029      0.00000
    449      63.9422      0.00000
    450      64.0487      0.00000
    451      64.0879      0.00000
    452      64.2449      0.00000
    453      64.2967      0.00000
    454      64.4795      0.00000
    455      64.5143      0.00000
    456      64.6483      0.00000
    457      64.8169      0.00000
    458      64.8613      0.00000
    459      64.9569      0.00000
    460      65.0622      0.00000
    461      65.1861      0.00000
    462      65.3635      0.00000
    463      65.4734      0.00000
    464      65.5513      0.00000
    465      65.7432      0.00000
    466      65.8019      0.00000
    467      66.0857      0.00000
    468      66.1080      0.00000
    469      66.4396      0.00000
    470      66.5664      0.00000
    471      66.6441      0.00000
    472      66.8078      0.00000
    473      67.1007      0.00000
    474      67.4141      0.00000
    475      67.4620      0.00000
    476      67.5080      0.00000
    477      67.6501      0.00000
    478      68.0587      0.00000
    479      68.3030      0.00000
    480      68.3794      0.00000
    481      68.4918      0.00000
    482      68.9655      0.00000
    483      69.1585      0.00000
    484      69.2957      0.00000
    485      69.3920      0.00000
    486      69.6846      0.00000
    487      69.8717      0.00000
    488      70.2490      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
 -7.267   0.026   0.026  -0.026  -0.006  -7.491   0.026   0.026
  0.026  -7.236  -0.008  -0.026   0.015   0.026  -7.461  -0.008
  0.026  -0.008  -7.256   0.004   0.010   0.026  -0.008  -7.480
 -0.026  -0.026   0.004  -7.269   0.019  -0.025  -0.026   0.004
 -0.006   0.015   0.010   0.019  -7.264  -0.006   0.014   0.010
 -7.491   0.026   0.026  -0.025  -0.006  -7.706   0.025   0.025
  0.026  -7.461  -0.008  -0.026   0.014   0.025  -7.676  -0.008
  0.026  -0.008  -7.480   0.004   0.010   0.025  -0.008  -7.695
 -0.025  -0.026   0.004  -7.494   0.019  -0.025  -0.026   0.004
 -0.006   0.014   0.010   0.019  -7.489  -0.006   0.014   0.009
  0.020   0.013  -0.007  -0.019   0.011   0.020   0.013  -0.007
  0.040   0.026  -0.014  -0.039   0.022   0.041   0.026  -0.014
  0.039  -0.022  -0.012  -0.004  -0.016   0.040  -0.022  -0.012
 -0.004   0.021  -0.024   0.040  -0.001  -0.004   0.021  -0.024
  0.026  -0.004  -0.024  -0.024   0.042   0.026  -0.004  -0.024
  0.053  -0.030  -0.017  -0.004  -0.023   0.054  -0.030  -0.017
 -0.004   0.029  -0.033   0.055  -0.001  -0.004   0.030  -0.033
  0.036  -0.004  -0.032  -0.033   0.056   0.036  -0.004  -0.032
 total augmentation occupancy for first ion, spin component:           1
  2.292  -0.287  -0.214   0.002  -0.221  -3.336   0.377   0.286   0.017   0.226  -0.178  -0.017  -0.089   0.006  -0.064  -0.001
 -0.287   1.566  -0.013   0.214   0.156   0.372  -2.516   0.034  -0.300  -0.183   0.246  -0.011   0.049  -0.043   0.013   0.001
 -0.214  -0.013   1.794  -0.324   0.042   0.299   0.028  -2.578   0.407   0.041   0.069  -0.001   0.007   0.039   0.017   0.001
  0.002   0.214  -0.324   2.017  -0.029   0.023  -0.296   0.388  -3.087   0.108   0.173   0.014  -0.004  -0.098   0.056   0.004
 -0.221   0.156   0.042  -0.029   1.848   0.230  -0.179   0.041   0.120  -2.905  -0.039  -0.016  -0.014  -0.003  -0.034   0.003
 -3.336   0.372   0.299   0.023   0.230   5.233  -0.332  -0.384  -0.219  -0.256   0.187   0.041   0.129  -0.012   0.063   0.004
  0.377  -2.516   0.028  -0.296  -0.179  -0.332   4.502  -0.035   0.311   0.162  -0.280   0.034  -0.065   0.090  -0.033  -0.003
  0.286   0.034  -2.578   0.388   0.041  -0.384  -0.035   4.235  -0.510  -0.189  -0.140  -0.005  -0.023  -0.092  -0.043  -0.001
  0.017  -0.300   0.407  -3.087   0.120  -0.219   0.311  -0.510   5.004  -0.247  -0.163  -0.036  -0.020   0.117  -0.047  -0.005
  0.226  -0.183   0.041   0.108  -2.905  -0.256   0.162  -0.189  -0.247   4.923   0.052   0.029  -0.026  -0.001   0.071  -0.001
 -0.178   0.246   0.069   0.173  -0.039   0.187  -0.280  -0.140  -0.163   0.052   2.032  -0.083   0.062  -0.042   0.033  -0.001
 -0.017  -0.011  -0.001   0.014  -0.016   0.041   0.034  -0.005  -0.036   0.029  -0.083   0.006   0.001   0.002  -0.002  -0.000
 -0.089   0.049   0.007  -0.004  -0.014   0.129  -0.065  -0.023  -0.020  -0.026   0.062   0.001   0.312  -0.008  -0.014  -0.034
  0.006  -0.043   0.039  -0.098  -0.003  -0.012   0.090  -0.092   0.117  -0.001  -0.042   0.002  -0.008   0.251  -0.018   0.001
 -0.064   0.013   0.017   0.056  -0.034   0.063  -0.033  -0.043  -0.047   0.071   0.033  -0.002  -0.014  -0.018   0.325   0.002
 -0.001   0.001   0.001   0.004   0.003   0.004  -0.003  -0.001  -0.005  -0.001  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.003  -0.002   0.000  -0.000   0.002  -0.005   0.001   0.001   0.007  -0.002   0.001  -0.000   0.000  -0.028   0.001  -0.000
 -0.002   0.003   0.004   0.002  -0.009   0.009  -0.002  -0.008  -0.010   0.017   0.005   0.000   0.003   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.509E+02 -.224E+02 -.565E+02   -.526E+02 0.217E+02 0.574E+02   0.190E+00 -.153E+01 0.123E+01   -.863E-03 0.207E-02 -.246E-02
   -.648E+02 0.310E+02 -.463E+02   0.647E+02 -.311E+02 0.485E+02   0.170E+01 -.107E+01 -.235E+00   0.297E-02 -.849E-03 -.141E-02
   -.430E+02 -.205E+02 -.862E+01   0.433E+02 0.203E+02 0.795E+01   0.347E+00 -.173E+00 0.435E+00   0.494E-02 0.558E-03 -.129E-02
   0.691E+02 -.543E+02 0.199E+02   -.695E+02 0.548E+02 -.211E+02   0.120E+01 0.128E+01 -.107E+01   -.290E-02 0.910E-03 0.525E-03
   0.122E+02 0.894E+02 -.603E+02   -.137E+02 -.905E+02 0.589E+02   0.217E+00 0.618E+00 0.106E+01   -.465E-02 -.497E-02 -.695E-02
   -.186E+02 -.106E+03 0.870E+02   0.205E+02 0.105E+03 -.868E+02   -.116E+01 0.110E+00 0.131E+00   -.216E-02 0.920E-02 0.607E-02
   -.104E+03 -.164E+02 0.128E+02   0.105E+03 0.193E+02 -.122E+02   0.263E+00 -.985E+00 -.744E+00   0.753E-02 -.249E-02 0.279E-02
   0.125E+03 0.371E+02 0.465E+02   -.126E+03 -.375E+02 -.471E+02   0.518E+00 0.183E+00 -.916E+00   -.718E-02 -.520E-02 0.770E-02
   0.921E+01 0.345E+02 -.345E+02   -.868E+01 -.331E+02 0.355E+02   -.291E+00 0.362E+00 -.641E+00   0.997E-03 -.154E-02 -.844E-03
   -.297E+02 0.432E+02 0.457E+02   0.302E+02 -.432E+02 -.466E+02   0.475E+00 -.160E+01 0.299E+00   0.770E-03 -.617E-03 0.119E-02
   0.633E+02 -.262E+01 -.975E+01   -.631E+02 0.284E+01 0.101E+02   -.160E+01 0.255E+00 -.813E+00   -.306E-02 0.299E-03 -.103E-02
   -.209E+02 -.531E+02 0.297E+02   0.200E+02 0.532E+02 -.296E+02   -.222E+00 0.550E+00 0.401E+00   0.265E-02 0.232E-02 0.990E-03
   -.161E+02 0.633E+02 0.311E+02   0.166E+02 -.632E+02 -.324E+02   0.190E+00 0.368E+00 0.172E+00   0.219E-02 -.280E-02 0.140E-02
   -.152E+02 -.335E+02 -.524E+02   0.163E+02 0.325E+02 0.531E+02   -.482E+00 0.127E+00 0.104E+01   -.238E-02 0.231E-02 -.225E-02
   0.338E+02 0.185E+02 -.130E+02   -.343E+02 -.183E+02 0.148E+02   0.105E+00 0.141E+01 -.493E+00   -.368E-02 -.323E-02 -.344E-03
   -.509E+02 -.854E+01 0.835E+01   0.514E+02 0.711E+01 -.104E+02   -.202E+01 0.440E-01 0.591E+00   0.276E-02 0.272E-02 -.571E-03
 -----------------------------------------------------------------------------------------------
   0.571E+00 0.481E-01 -.451E+00   -.128E-12 0.604E-13 0.604E-13   -.571E+00 -.486E-01 0.454E+00   -.208E-02 -.130E-02 0.350E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.30091      2.40865      0.92717        -1.593697     -2.223535      2.124345
      4.98240      5.15920      1.85056         1.645505     -1.093660      1.948403
      5.35495      1.82570      1.69294         0.676799     -0.362064     -0.233285
      1.71554      4.14517      5.44255         0.700247      1.810831     -2.175959
      3.49144      6.27951      0.10317        -1.346807     -0.441262     -0.383844
      3.44575      3.13020      3.55546         0.777271     -0.731324      0.293198
      5.32863      1.38448      5.11161         1.262942      1.946040     -0.233403
      2.02370      1.23490      4.84118        -0.088986     -0.193211     -1.430223
      0.52049      6.21701      0.12474         0.245283      1.779992      0.343855
      4.16970      5.62647      4.24604         0.928755     -1.544519     -0.622130
      2.01290      4.76951      2.11935        -1.394389      0.478398     -0.467671
      0.01071      3.38851      3.54148        -1.110471      0.659461      0.432506
      0.23322      0.22530      3.07703         0.663756      0.472187     -1.106817
      3.47416      3.10248      0.16883         0.562219     -0.831204      1.722303
      3.00168      0.74431      2.31405        -0.387449      1.655489      1.306225
      5.67396      4.12179      6.27151        -1.542943     -1.383426     -1.511154
 -----------------------------------------------------------------------------------
    total drift:                               -0.001966     -0.001808      0.006349


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.65642163 eV

  energy  without entropy=     -175.66141932  energy(sigma->0) =     -175.65808752
 
 d Force =-0.2027924E-01[-0.320E-01,-0.854E-02]  d Energy =-0.2018647E-01-0.928E-04
 d Force = 0.2156520E+01[ 0.199E+01, 0.232E+01]  d Ewald  = 0.2156470E+01 0.503E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.656422  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.717510 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.31: real time    0.31
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.001
     LOOP+:  cpu time    4.12: real time    4.15


----------------------------------------- Iteration   40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.29: real time    1.30
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.34

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.2228357E-01  (-0.2713517E-03)
 number of electron     111.9999991 magnetization 
 augmentation part       25.2059011 magnetization 

 Broyden mixing:
  rms(total) = 0.65913E-02    rms(broyden)= 0.65789E-02
  rms(prec ) = 0.98127E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6520.13587289
  -Hartree energ DENC   =      -958.89338478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05850009
  PAW double counting   =     15290.44871144   -14438.30018904
  entropy T*S    EENTRO =         0.00499698
  eigenvalues    EBANDS =      -258.03102909
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.63413700 eV

  energy without entropy =     -175.63913397  energy(sigma->0) =     -175.63580266


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.38: real time    0.39
    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) :-0.1846811E-03  (-0.6692172E-03)
 number of electron     111.9999991 magnetization 
 augmentation part       25.2069539 magnetization 

 Broyden mixing:
  rms(total) = 0.66691E-02    rms(broyden)= 0.66546E-02
  rms(prec ) = 0.12791E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5181
  0.5181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6520.13587289
  -Hartree energ DENC   =      -958.90036168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05761354
  PAW double counting   =     15289.37533523   -14437.22460386
  entropy T*S    EENTRO =         0.00733429
  eigenvalues    EBANDS =      -258.02966969
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.63432168 eV

  energy without entropy =     -175.64165596  energy(sigma->0) =     -175.63676644


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




----------------------------------------- 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    0.37: 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  :   911
 total energy-change (2. order) : 0.8031971E-04  (-0.1469364E-04)
 number of electron     111.9999991 magnetization 
 augmentation part       25.2069539 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6520.13587289
  -Hartree energ DENC   =      -958.90197774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05805979
  PAW double counting   =     15289.08323164   -14436.93243658
  entropy T*S    EENTRO =         0.00746511
  eigenvalues    EBANDS =      -258.02772157
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.63424136 eV

  energy without entropy =     -175.64170647  energy(sigma->0) =     -175.63672973


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




 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 -36.6600       2 -36.4379       3 -36.7104       4 -36.4558       5 -33.6339
       6 -34.0642       7 -34.1354       8 -33.7572       9 -34.8800      10 -34.2444
      11 -34.7887      12 -34.9661      13 -38.9051      14 -39.0261      15 -38.4116
      16 -38.3351
 
 
 
 E-fermi :   6.7159     XC(G=0): -12.6544     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7343      2.00000
      2     -24.6518      2.00000
      3     -24.6166      2.00000
      4     -24.4844      2.00000
      5     -24.4003      2.00000
      6     -24.3450      2.00000
      7     -24.2663      2.00000
      8     -24.1766      2.00000
      9     -24.0893      2.00000
     10     -23.9872      2.00000
     11     -23.9124      2.00000
     12     -23.6363      2.00000
     13      -1.3518      2.00000
     14       1.1905      2.00000
     15       1.3479      2.00000
     16       1.5283      2.00000
     17       1.6941      2.00000
     18       1.8073      2.00000
     19       1.8531      2.00000
     20       2.0884      2.00000
     21       2.1701      2.00000
     22       2.3730      2.00000
     23       2.4016      2.00000
     24       2.5960      2.00000
     25       2.6790      2.00000
     26       2.7504      2.00000
     27       2.8439      2.00000
     28       3.0064      2.00000
     29       3.2372      2.00000
     30       3.2665      2.00000
     31       3.4475      2.00000
     32       3.5022      2.00000
     33       3.6671      2.00000
     34       3.7733      2.00000
     35       3.8317      2.00000
     36       3.9741      2.00000
     37       4.0834      2.00000
     38       4.1920      2.00000
     39       4.2605      2.00000
     40       4.3723      2.00000
     41       4.4675      2.00000
     42       4.5413      2.00000
     43       4.7313      2.00000
     44       4.7733      2.00000
     45       4.9468      2.00000
     46       5.0118      2.00000
     47       5.1052      2.00000
     48       5.1580      2.00000
     49       5.4575      2.00000
     50       5.5723      2.00000
     51       5.7860      2.00000
     52       5.8593      2.00000
     53       5.9123      2.00000
     54       5.9285      2.00000
     55       6.0653      2.00000
     56       6.3851      2.00000
     57       6.7847      0.02089
     58       6.8809     -0.02089
     59       7.0410     -0.00000
     60       7.3619     -0.00000
     61       7.3737     -0.00000
     62       7.4479     -0.00000
     63       7.6302     -0.00000
     64       7.7368     -0.00000
     65       7.8376     -0.00000
     66       8.0174     -0.00000
     67       8.0795     -0.00000
     68       8.1107     -0.00000
     69       8.2743     -0.00000
     70       8.4285     -0.00000
     71       8.4978     -0.00000
     72       8.6644     -0.00000
     73       8.7446     -0.00000
     74       8.8717     -0.00000
     75       8.9310     -0.00000
     76       9.2154      0.00000
     77       9.3192      0.00000
     78       9.4471      0.00000
     79       9.5124      0.00000
     80       9.7257      0.00000
     81       9.8009      0.00000
     82       9.8967      0.00000
     83      10.0610      0.00000
     84      10.1014      0.00000
     85      10.1338      0.00000
     86      10.2042      0.00000
     87      10.3931      0.00000
     88      10.4467      0.00000
     89      10.6243      0.00000
     90      10.7197      0.00000
     91      10.7615      0.00000
     92      11.0489      0.00000
     93      11.1007      0.00000
     94      11.2970      0.00000
     95      11.3320      0.00000
     96      11.3844      0.00000
     97      11.5090      0.00000
     98      11.5406      0.00000
     99      11.8741      0.00000
    100      12.0441      0.00000
    101      12.1543      0.00000
    102      12.3509      0.00000
    103      12.5297      0.00000
    104      13.0248      0.00000
    105      13.6582      0.00000
    106      14.6382      0.00000
    107      15.0829      0.00000
    108      16.0453      0.00000
    109      16.2230      0.00000
    110      16.5458      0.00000
    111      16.7902      0.00000
    112      16.8851      0.00000
    113      16.9969      0.00000
    114      17.5240      0.00000
    115      17.6078      0.00000
    116      17.8323      0.00000
    117      18.1681      0.00000
    118      18.6448      0.00000
    119      18.7673      0.00000
    120      18.9764      0.00000
    121      19.1976      0.00000
    122      19.5028      0.00000
    123      19.6226      0.00000
    124      19.9823      0.00000
    125      20.0397      0.00000
    126      20.1524      0.00000
    127      20.2068      0.00000
    128      20.3654      0.00000
    129      20.5671      0.00000
    130      20.7694      0.00000
    131      20.8004      0.00000
    132      20.9465      0.00000
    133      21.1987      0.00000
    134      21.5730      0.00000
    135      21.7501      0.00000
    136      22.0290      0.00000
    137      22.1305      0.00000
    138      22.1858      0.00000
    139      22.3602      0.00000
    140      22.6712      0.00000
    141      22.8538      0.00000
    142      23.0403      0.00000
    143      23.1719      0.00000
    144      23.2938      0.00000
    145      23.5477      0.00000
    146      23.7791      0.00000
    147      23.9217      0.00000
    148      24.0215      0.00000
    149      24.1686      0.00000
    150      24.4057      0.00000
    151      24.4839      0.00000
    152      24.7584      0.00000
    153      25.0117      0.00000
    154      25.1855      0.00000
    155      25.3336      0.00000
    156      25.4155      0.00000
    157      25.6541      0.00000
    158      25.8452      0.00000
    159      25.9966      0.00000
    160      26.1482      0.00000
    161      26.2843      0.00000
    162      26.7679      0.00000
    163      26.8413      0.00000
    164      26.9110      0.00000
    165      27.0851      0.00000
    166      27.4753      0.00000
    167      27.6798      0.00000
    168      27.8456      0.00000
    169      28.1517      0.00000
    170      28.1982      0.00000
    171      28.3346      0.00000
    172      28.4610      0.00000
    173      28.8262      0.00000
    174      29.0606      0.00000
    175      29.1923      0.00000
    176      29.3386      0.00000
    177      29.4591      0.00000
    178      29.7239      0.00000
    179      29.8899      0.00000
    180      30.3013      0.00000
    181      30.4183      0.00000
    182      30.6388      0.00000
    183      30.7943      0.00000
    184      30.9995      0.00000
    185      31.1471      0.00000
    186      31.3115      0.00000
    187      31.6339      0.00000
    188      31.6960      0.00000
    189      31.9977      0.00000
    190      32.2600      0.00000
    191      32.4286      0.00000
    192      32.5991      0.00000
    193      32.8222      0.00000
    194      32.9727      0.00000
    195      33.0867      0.00000
    196      33.1111      0.00000
    197      33.4707      0.00000
    198      33.6388      0.00000
    199      33.6854      0.00000
    200      33.7606      0.00000
    201      33.9448      0.00000
    202      34.0317      0.00000
    203      34.0996      0.00000
    204      34.1534      0.00000
    205      34.2904      0.00000
    206      34.4099      0.00000
    207      34.4621      0.00000
    208      34.5756      0.00000
    209      34.6363      0.00000
    210      34.6648      0.00000
    211      34.9278      0.00000
    212      35.1237      0.00000
    213      35.3246      0.00000
    214      35.6160      0.00000
    215      35.7869      0.00000
    216      35.8722      0.00000
    217      35.9609      0.00000
    218      36.1203      0.00000
    219      36.1868      0.00000
    220      36.4169      0.00000
    221      36.4403      0.00000
    222      36.7106      0.00000
    223      36.7738      0.00000
    224      36.9637      0.00000
    225      37.0486      0.00000
    226      37.3859      0.00000
    227      37.5347      0.00000
    228      37.5640      0.00000
    229      37.9159      0.00000
    230      37.9998      0.00000
    231      38.1901      0.00000
    232      38.3164      0.00000
    233      38.4821      0.00000
    234      38.5553      0.00000
    235      38.6296      0.00000
    236      38.7217      0.00000
    237      38.9288      0.00000
    238      39.0767      0.00000
    239      39.2115      0.00000
    240      39.3849      0.00000
    241      39.5368      0.00000
    242      39.6050      0.00000
    243      39.6704      0.00000
    244      39.8087      0.00000
    245      40.0364      0.00000
    246      40.1136      0.00000
    247      40.1667      0.00000
    248      40.2777      0.00000
    249      40.5250      0.00000
    250      40.5944      0.00000
    251      40.8320      0.00000
    252      41.0107      0.00000
    253      41.0856      0.00000
    254      41.1972      0.00000
    255      41.2732      0.00000
    256      41.2990      0.00000
    257      41.4536      0.00000
    258      41.4924      0.00000
    259      41.5481      0.00000
    260      41.5949      0.00000
    261      41.6090      0.00000
    262      41.6413      0.00000
    263      41.6876      0.00000
    264      41.7056      0.00000
    265      41.8112      0.00000
    266      41.8623      0.00000
    267      41.8840      0.00000
    268      41.9355      0.00000
    269      41.9839      0.00000
    270      41.9947      0.00000
    271      42.0235      0.00000
    272      42.0757      0.00000
    273      42.1005      0.00000
    274      42.1160      0.00000
    275      42.1284      0.00000
    276      42.1355      0.00000
    277      42.1611      0.00000
    278      42.1842      0.00000
    279      42.2108      0.00000
    280      42.2142      0.00000
    281      42.2272      0.00000
    282      42.2562      0.00000
    283      42.2739      0.00000
    284      42.3902      0.00000
    285      42.4821      0.00000
    286      42.4960      0.00000
    287      42.5985      0.00000
    288      42.6680      0.00000
    289      42.7105      0.00000
    290      42.7720      0.00000
    291      42.8149      0.00000
    292      43.0011      0.00000
    293      43.1321      0.00000
    294      43.2837      0.00000
    295      43.3862      0.00000
    296      43.4990      0.00000
    297      43.6030      0.00000
    298      43.9386      0.00000
    299      44.1232      0.00000
    300      44.2232      0.00000
    301      44.4682      0.00000
    302      44.6595      0.00000
    303      44.7217      0.00000
    304      44.9167      0.00000
    305      45.0581      0.00000
    306      45.3184      0.00000
    307      45.3815      0.00000
    308      45.5513      0.00000
    309      45.6730      0.00000
    310      45.8651      0.00000
    311      46.0023      0.00000
    312      46.0832      0.00000
    313      46.0979      0.00000
    314      46.3308      0.00000
    315      46.3984      0.00000
    316      46.6293      0.00000
    317      46.7859      0.00000
    318      46.8681      0.00000
    319      46.8931      0.00000
    320      46.9913      0.00000
    321      47.1402      0.00000
    322      47.2387      0.00000
    323      47.2597      0.00000
    324      47.3924      0.00000
    325      47.4529      0.00000
    326      47.5161      0.00000
    327      47.5251      0.00000
    328      47.5561      0.00000
    329      47.6316      0.00000
    330      47.7040      0.00000
    331      47.8485      0.00000
    332      47.9162      0.00000
    333      47.9922      0.00000
    334      48.0770      0.00000
    335      48.1119      0.00000
    336      48.2624      0.00000
    337      48.3251      0.00000
    338      48.4660      0.00000
    339      48.5901      0.00000
    340      48.6424      0.00000
    341      48.7247      0.00000
    342      49.0917      0.00000
    343      49.1757      0.00000
    344      49.3797      0.00000
    345      49.5320      0.00000
    346      49.7142      0.00000
    347      49.8146      0.00000
    348      50.0096      0.00000
    349      50.2062      0.00000
    350      50.2776      0.00000
    351      50.6142      0.00000
    352      50.6822      0.00000
    353      50.7767      0.00000
    354      50.9950      0.00000
    355      51.0855      0.00000
    356      51.3023      0.00000
    357      51.4844      0.00000
    358      51.6023      0.00000
    359      51.6728      0.00000
    360      51.9671      0.00000
    361      52.1540      0.00000
    362      52.2423      0.00000
    363      52.3103      0.00000
    364      52.3424      0.00000
    365      52.5589      0.00000
    366      52.6679      0.00000
    367      52.8147      0.00000
    368      53.1072      0.00000
    369      53.2765      0.00000
    370      53.3908      0.00000
    371      53.5298      0.00000
    372      53.6682      0.00000
    373      53.7150      0.00000
    374      53.9035      0.00000
    375      54.0267      0.00000
    376      54.1440      0.00000
    377      54.2095      0.00000
    378      54.3477      0.00000
    379      54.4949      0.00000
    380      54.7772      0.00000
    381      54.8224      0.00000
    382      54.9220      0.00000
    383      55.0054      0.00000
    384      55.0569      0.00000
    385      55.2878      0.00000
    386      55.3070      0.00000
    387      55.6114      0.00000
    388      55.6535      0.00000
    389      55.8115      0.00000
    390      56.0000      0.00000
    391      56.1797      0.00000
    392      56.2341      0.00000
    393      56.4374      0.00000
    394      56.5724      0.00000
    395      56.7087      0.00000
    396      56.8743      0.00000
    397      56.9582      0.00000
    398      57.0769      0.00000
    399      57.1667      0.00000
    400      57.2966      0.00000
    401      57.3873      0.00000
    402      57.4418      0.00000
    403      57.5098      0.00000
    404      57.7739      0.00000
    405      57.9557      0.00000
    406      58.0303      0.00000
    407      58.0493      0.00000
    408      58.2105      0.00000
    409      58.4846      0.00000
    410      58.6011      0.00000
    411      58.7177      0.00000
    412      58.8218      0.00000
    413      58.9032      0.00000
    414      59.1995      0.00000
    415      59.4025      0.00000
    416      59.4664      0.00000
    417      59.6664      0.00000
    418      59.8423      0.00000
    419      59.9467      0.00000
    420      60.1673      0.00000
    421      60.1986      0.00000
    422      60.2831      0.00000
    423      60.4835      0.00000
    424      60.5404      0.00000
    425      60.7494      0.00000
    426      60.8239      0.00000
    427      60.9527      0.00000
    428      61.0531      0.00000
    429      61.2624      0.00000
    430      61.3179      0.00000
    431      61.5257      0.00000
    432      61.5854      0.00000
    433      61.7282      0.00000
    434      61.8147      0.00000
    435      61.9269      0.00000
    436      62.1013      0.00000
    437      62.3043      0.00000
    438      62.3526      0.00000
    439      62.4877      0.00000
    440      62.7497      0.00000
    441      62.8870      0.00000
    442      62.9419      0.00000
    443      63.0080      0.00000
    444      63.1947      0.00000
    445      63.4117      0.00000
    446      63.6443      0.00000
    447      63.7019      0.00000
    448      63.8091      0.00000
    449      63.9536      0.00000
    450      64.0444      0.00000
    451      64.0850      0.00000
    452      64.2374      0.00000
    453      64.2892      0.00000
    454      64.4672      0.00000
    455      64.5358      0.00000
    456      64.6569      0.00000
    457      64.8093      0.00000
    458      64.8951      0.00000
    459      64.9732      0.00000
    460      65.0755      0.00000
    461      65.2012      0.00000
    462      65.3591      0.00000
    463      65.4692      0.00000
    464      65.5495      0.00000
    465      65.7388      0.00000
    466      65.7845      0.00000
    467      66.0653      0.00000
    468      66.1044      0.00000
    469      66.4464      0.00000
    470      66.5786      0.00000
    471      66.6479      0.00000
    472      66.8014      0.00000
    473      67.1115      0.00000
    474      67.4081      0.00000
    475      67.4596      0.00000
    476      67.5138      0.00000
    477      67.6596      0.00000
    478      68.0629      0.00000
    479      68.2934      0.00000
    480      68.3681      0.00000
    481      68.4670      0.00000
    482      68.9860      0.00000
    483      69.1450      0.00000
    484      69.2222      0.00000
    485      69.4097      0.00000
    486      69.5530      0.00000
    487      69.7026      0.00000
    488      70.1658      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
 -7.267   0.026   0.026  -0.026  -0.006  -7.491   0.025   0.026
  0.026  -7.237  -0.008  -0.026   0.015   0.025  -7.462  -0.008
  0.026  -0.008  -7.256   0.004   0.010   0.026  -0.008  -7.481
 -0.026  -0.026   0.004  -7.270   0.019  -0.026  -0.026   0.004
 -0.006   0.015   0.010   0.019  -7.264  -0.006   0.014   0.010
 -7.491   0.025   0.026  -0.026  -0.006  -7.706   0.025   0.025
  0.025  -7.462  -0.008  -0.026   0.014   0.025  -7.676  -0.008
  0.026  -0.008  -7.481   0.004   0.010   0.025  -0.008  -7.696
 -0.026  -0.026   0.004  -7.494   0.019  -0.025  -0.026   0.004
 -0.006   0.014   0.010   0.019  -7.489  -0.006   0.014   0.009
  0.020   0.013  -0.007  -0.019   0.011   0.020   0.013  -0.007
  0.040   0.026  -0.013  -0.038   0.022   0.041   0.026  -0.014
  0.040  -0.022  -0.012  -0.004  -0.016   0.040  -0.022  -0.012
 -0.004   0.021  -0.024   0.041  -0.001  -0.004   0.021  -0.024
  0.026  -0.004  -0.024  -0.024   0.043   0.026  -0.004  -0.024
  0.054  -0.030  -0.017  -0.004  -0.023   0.055  -0.030  -0.017
 -0.004   0.029  -0.033   0.056  -0.001  -0.004   0.029  -0.033
  0.036  -0.004  -0.032  -0.033   0.058   0.036  -0.004  -0.033
 total augmentation occupancy for first ion, spin component:           1
  2.286  -0.276  -0.212  -0.000  -0.219  -3.332   0.363   0.283   0.018   0.221  -0.177  -0.017  -0.089   0.006  -0.064  -0.001
 -0.276   1.565  -0.012   0.218   0.161   0.358  -2.515   0.033  -0.304  -0.189   0.250  -0.012   0.048  -0.044   0.012   0.001
 -0.212  -0.012   1.792  -0.315   0.037   0.296   0.026  -2.577   0.394   0.042   0.068  -0.002   0.008   0.039   0.015   0.000
 -0.000   0.218  -0.315   2.011  -0.023   0.024  -0.300   0.375  -3.077   0.099   0.162   0.014  -0.005  -0.101   0.055   0.004
 -0.219   0.161   0.037  -0.023   1.853   0.225  -0.185   0.043   0.110  -2.908  -0.040  -0.016  -0.013  -0.003  -0.034   0.003
 -3.332   0.358   0.296   0.024   0.225   5.229  -0.315  -0.382  -0.222  -0.249   0.186   0.040   0.131  -0.012   0.064   0.005
  0.363  -2.515   0.026  -0.300  -0.185  -0.315   4.498  -0.036   0.315   0.168  -0.285   0.034  -0.064   0.091  -0.033  -0.002
  0.283   0.033  -2.577   0.375   0.043  -0.382  -0.036   4.233  -0.494  -0.187  -0.142  -0.004  -0.023  -0.092  -0.042  -0.001
  0.018  -0.304   0.394  -3.077   0.110  -0.222   0.315  -0.494   4.989  -0.234  -0.151  -0.036  -0.020   0.120  -0.045  -0.005
  0.221  -0.189   0.042   0.099  -2.908  -0.249   0.168  -0.187  -0.234   4.927   0.051   0.029  -0.026  -0.000   0.071  -0.001
 -0.177   0.250   0.068   0.162  -0.040   0.186  -0.285  -0.142  -0.151   0.051   2.032  -0.084   0.063  -0.041   0.034  -0.001
 -0.017  -0.012  -0.002   0.014  -0.016   0.040   0.034  -0.004  -0.036   0.029  -0.084   0.006   0.001   0.002  -0.002  -0.000
 -0.089   0.048   0.008  -0.005  -0.013   0.131  -0.064  -0.023  -0.020  -0.026   0.063   0.001   0.312  -0.009  -0.014  -0.034
  0.006  -0.044   0.039  -0.101  -0.003  -0.012   0.091  -0.092   0.120  -0.000  -0.041   0.002  -0.009   0.251  -0.018   0.001
 -0.064   0.012   0.015   0.055  -0.034   0.064  -0.033  -0.042  -0.045   0.071   0.034  -0.002  -0.014  -0.018   0.325   0.002
 -0.001   0.001   0.000   0.004   0.003   0.005  -0.002  -0.001  -0.005  -0.001  -0.001  -0.000  -0.034   0.001   0.002   0.004
  0.003  -0.002  -0.000  -0.000   0.002  -0.005   0.001   0.001   0.007  -0.002   0.001  -0.000   0.000  -0.028   0.001  -0.000
 -0.002   0.003   0.004   0.002  -0.009   0.009  -0.002  -0.008  -0.010   0.017   0.005   0.000   0.003   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.514E+02 -.219E+02 -.554E+02   -.532E+02 0.212E+02 0.563E+02   0.139E+00 -.154E+01 0.120E+01   -.193E-02 0.217E-02 0.561E-03
   -.652E+02 0.325E+02 -.488E+02   0.651E+02 -.325E+02 0.513E+02   0.169E+01 -.121E+01 -.182E+00   0.128E-01 -.617E-02 -.171E-02
   -.436E+02 -.214E+02 -.960E+01   0.440E+02 0.212E+02 0.905E+01   0.353E+00 -.886E-01 0.522E+00   0.112E-01 -.128E-02 -.947E-02
   0.676E+02 -.552E+02 0.190E+02   -.680E+02 0.556E+02 -.201E+02   0.117E+01 0.129E+01 -.106E+01   0.817E-03 0.757E-02 0.115E-01
   0.135E+02 0.863E+02 -.548E+02   -.152E+02 -.872E+02 0.529E+02   0.239E+00 0.549E+00 0.125E+01   0.617E-02 -.369E-03 -.130E-01
   -.220E+02 -.107E+03 0.852E+02   0.241E+02 0.106E+03 -.851E+02   -.112E+01 0.139E+00 0.150E+00   -.234E-01 0.231E-01 0.758E-02
   -.998E+02 -.161E+02 0.128E+02   0.101E+03 0.188E+02 -.122E+02   0.334E+00 -.845E+00 -.801E+00   0.176E-01 -.107E-01 0.199E-01
   0.122E+03 0.400E+02 0.413E+02   -.122E+03 -.405E+02 -.415E+02   0.507E+00 0.248E+00 -.106E+01   -.804E-02 -.136E-01 0.251E-01
   0.838E+01 0.339E+02 -.336E+02   -.783E+01 -.325E+02 0.346E+02   -.228E+00 0.384E+00 -.655E+00   -.595E-02 0.515E-02 0.312E-03
   -.298E+02 0.427E+02 0.447E+02   0.303E+02 -.426E+02 -.456E+02   0.569E+00 -.155E+01 0.313E+00   0.865E-02 -.435E-02 0.372E-02
   0.635E+02 -.320E+01 -.936E+01   -.634E+02 0.343E+01 0.972E+01   -.162E+01 0.291E+00 -.814E+00   -.440E-02 -.232E-02 -.312E-02
   -.182E+02 -.536E+02 0.308E+02   0.174E+02 0.537E+02 -.308E+02   -.309E+00 0.521E+00 0.299E+00   -.291E-02 0.599E-02 -.643E-02
   -.147E+02 0.638E+02 0.312E+02   0.151E+02 -.637E+02 -.325E+02   0.134E+00 0.393E+00 0.111E+00   0.113E-02 -.920E-02 -.235E-02
   -.152E+02 -.326E+02 -.501E+02   0.161E+02 0.316E+02 0.507E+02   -.505E+00 0.758E-01 0.963E+00   0.582E-02 0.514E-02 0.346E-02
   0.333E+02 0.193E+02 -.126E+02   -.337E+02 -.191E+02 0.144E+02   0.142E+00 0.134E+01 -.484E+00   -.114E-01 -.142E-01 -.108E-01
   -.503E+02 -.769E+01 0.897E+01   0.509E+02 0.620E+01 -.112E+02   -.206E+01 0.114E+00 0.532E+00   -.860E-02 0.671E-02 0.127E-01
 -----------------------------------------------------------------------------------------------
   0.562E+00 -.105E+00 -.322E+00   0.142E-13 0.888E-14 0.409E-13   -.564E+00 0.110E+00 0.287E+00   -.240E-02 -.639E-02 0.379E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.30455      2.40702      0.92693        -1.664073     -2.232191      2.094611
      4.98737      5.16914      1.84539         1.598042     -1.212273      2.220692
      5.35046      1.81960      1.68531         0.768764     -0.294489     -0.036477
      1.71004      4.14361      5.43955         0.821487      1.746530     -2.068577
      3.49762      6.27632      0.11166        -1.485653     -0.331557     -0.648080
      3.43266      3.12774      3.54716         0.946951     -0.636976      0.325717
      5.33313      1.38905      5.10298         1.156348      1.823932     -0.199025
      2.02072      1.23971      4.83268         0.042880     -0.283547     -1.183379
      0.52030      6.21737      0.12139         0.313631      1.832222      0.318204
      4.16441      5.62030      4.24745         1.041245     -1.417126     -0.592784
      2.01311      4.76830      2.11575        -1.479646      0.513112     -0.458541
      0.01444      3.39068      3.54799        -1.166800      0.629960      0.259946
      0.23751      0.22422      3.07785         0.538179      0.498492     -1.195406
      3.47813      3.10616      0.17354         0.396942     -0.871874      1.566852
      2.99588      0.74375      2.31536        -0.319004      1.599891      1.294319
      5.67646      4.12234      6.28057        -1.513739     -1.365950     -1.695967
 -----------------------------------------------------------------------------------
    total drift:                               -0.004447     -0.001846      0.002104


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.63424136 eV

  energy  without entropy=     -175.64170647  energy(sigma->0) =     -175.63672973
 
 d Force =-0.2183554E-01[-0.336E-01,-0.100E-01]  d Energy =-0.2218027E-01 0.345E-03
 d Force = 0.2159955E+01[ 0.199E+01, 0.233E+01]  d Ewald  = 0.2159919E+01 0.353E-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  =      -175.634241  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.695330 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.30: real time    0.30
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.10: real time    0.10
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
     LOOP+:  cpu time    3.44: real time    3.46


----------------------------------------- Iteration   41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.36: 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  :  1616
 total energy-change (2. order) : 0.2391488E-01  (-0.3180797E-03)
 number of electron     112.0000001 magnetization 
 augmentation part       25.2064294 magnetization 

 Broyden mixing:
  rms(total) = 0.87259E-02    rms(broyden)= 0.86963E-02
  rms(prec ) = 0.15772E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6522.28029552
  -Hartree energ DENC   =      -956.65713973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05649933
  PAW double counting   =     15286.67454703   -14434.52149358
  entropy T*S    EENTRO =         0.00839575
  eigenvalues    EBANDS =      -258.10905189
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.61040680 eV

  energy without entropy =     -175.61880255  energy(sigma->0) =     -175.61320538


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




----------------------------------------- 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    0.39: 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) :-0.7498100E-03  (-0.6891629E-03)
 number of electron     112.0000001 magnetization 
 augmentation part       25.2065756 magnetization 

 Broyden mixing:
  rms(total) = 0.93711E-02    rms(broyden)= 0.93588E-02
  rms(prec ) = 0.22762E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4901
  0.4901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6522.28029552
  -Hartree energ DENC   =      -956.68095398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05497735
  PAW double counting   =     15285.81877853   -14433.66394359
  entropy T*S    EENTRO =         0.00795237
  eigenvalues    EBANDS =      -258.08884754
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.61115661 eV

  energy without entropy =     -175.61910898  energy(sigma->0) =     -175.61380740


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




----------------------------------------- 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    0.37: 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  :   920
 total energy-change (2. order) : 0.2037869E-03  (-0.1535874E-04)
 number of electron     112.0000001 magnetization 
 augmentation part       25.2063837 magnetization 

 Broyden mixing:
  rms(total) = 0.28416E-02    rms(broyden)= 0.28360E-02
  rms(prec ) = 0.35800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6644
  0.9798  0.3491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6522.28029552
  -Hartree energ DENC   =      -956.67132649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05538281
  PAW double counting   =     15285.51807798   -14433.36343014
  entropy T*S    EENTRO =         0.00817715
  eigenvalues    EBANDS =      -258.09790345
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.61095282 eV

  energy without entropy =     -175.61912997  energy(sigma->0) =     -175.61367854


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




----------------------------------------- Iteration   41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.28: real time    0.28
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.58: real time    0.59

 eigenvalue-minimisations  :   662
 total energy-change (2. order) :-0.9629821E-07  (-0.3367346E-06)
 number of electron     112.0000001 magnetization 
 augmentation part       25.2063837 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6522.28029552
  -Hartree energ DENC   =      -956.66011641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05602392
  PAW double counting   =     15285.87345258   -14433.71938417
  entropy T*S    EENTRO =         0.00819243
  eigenvalues    EBANDS =      -258.10790837
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.61095291 eV

  energy without entropy =     -175.61914534  energy(sigma->0) =     -175.61368372


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




 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 -36.6611       2 -36.4246       3 -36.7243       4 -36.4478       5 -33.6387
       6 -34.0544       7 -34.1483       8 -33.7582       9 -34.8842      10 -34.2598
      11 -34.7751      12 -34.9697      13 -38.9020      14 -39.0330      15 -38.4074
      16 -38.3365
 
 
 
 E-fermi :   6.7174     XC(G=0): -12.6544     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7412      2.00000
      2     -24.6504      2.00000
      3     -24.6179      2.00000
      4     -24.4813      2.00000
      5     -24.4027      2.00000
      6     -24.3303      2.00000
      7     -24.2687      2.00000
      8     -24.1782      2.00000
      9     -24.0919      2.00000
     10     -23.9984      2.00000
     11     -23.9066      2.00000
     12     -23.6535      2.00000
     13      -1.3523      2.00000
     14       1.1872      2.00000
     15       1.3480      2.00000
     16       1.5259      2.00000
     17       1.6951      2.00000
     18       1.8082      2.00000
     19       1.8488      2.00000
     20       2.0821      2.00000
     21       2.1729      2.00000
     22       2.3715      2.00000
     23       2.4046      2.00000
     24       2.5917      2.00000
     25       2.6803      2.00000
     26       2.7517      2.00000
     27       2.8400      2.00000
     28       3.0079      2.00000
     29       3.2366      2.00000
     30       3.2747      2.00000
     31       3.4441      2.00000
     32       3.5002      2.00000
     33       3.6718      2.00000
     34       3.7693      2.00000
     35       3.8281      2.00000
     36       3.9682      2.00000
     37       4.0887      2.00000
     38       4.1844      2.00000
     39       4.2567      2.00000
     40       4.3738      2.00000
     41       4.4668      2.00000
     42       4.5523      2.00000
     43       4.7299      2.00000
     44       4.7627      2.00000
     45       4.9500      2.00000
     46       5.0148      2.00000
     47       5.1009      2.00000
     48       5.1760      2.00000
     49       5.4677      2.00000
     50       5.5628      2.00000
     51       5.7909      2.00000
     52       5.8545      2.00000
     53       5.9096      2.00000
     54       5.9335      2.00000
     55       6.0655      2.00000
     56       6.3706      2.00000
     57       6.7849      0.02882
     58       6.8726     -0.02881
     59       7.0284     -0.00000
     60       7.3602     -0.00000
     61       7.3736     -0.00000
     62       7.4397     -0.00000
     63       7.6263     -0.00000
     64       7.7407     -0.00000
     65       7.8426     -0.00000
     66       8.0143     -0.00000
     67       8.0798     -0.00000
     68       8.1162     -0.00000
     69       8.2668     -0.00000
     70       8.4247     -0.00000
     71       8.4969     -0.00000
     72       8.6619     -0.00000
     73       8.7489     -0.00000
     74       8.8821     -0.00000
     75       8.9330     -0.00000
     76       9.2240      0.00000
     77       9.3204      0.00000
     78       9.4415      0.00000
     79       9.5133      0.00000
     80       9.7132      0.00000
     81       9.7969      0.00000
     82       9.9027      0.00000
     83      10.0658      0.00000
     84      10.1030      0.00000
     85      10.1283      0.00000
     86      10.1969      0.00000
     87      10.3940      0.00000
     88      10.4498      0.00000
     89      10.6258      0.00000
     90      10.7255      0.00000
     91      10.7741      0.00000
     92      11.0529      0.00000
     93      11.1135      0.00000
     94      11.3106      0.00000
     95      11.3405      0.00000
     96      11.3737      0.00000
     97      11.5043      0.00000
     98      11.5323      0.00000
     99      11.8676      0.00000
    100      12.0375      0.00000
    101      12.1674      0.00000
    102      12.3564      0.00000
    103      12.5260      0.00000
    104      13.0108      0.00000
    105      13.6479      0.00000
    106      14.6680      0.00000
    107      15.0850      0.00000
    108      16.0612      0.00000
    109      16.2169      0.00000
    110      16.5437      0.00000
    111      16.7925      0.00000
    112      16.8882      0.00000
    113      16.9958      0.00000
    114      17.5236      0.00000
    115      17.6166      0.00000
    116      17.8220      0.00000
    117      18.1743      0.00000
    118      18.6286      0.00000
    119      18.7528      0.00000
    120      18.9700      0.00000
    121      19.1982      0.00000
    122      19.4813      0.00000
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    488      70.0834      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
 -7.267   0.025   0.026  -0.026  -0.006  -7.491   0.025   0.025
  0.025  -7.238  -0.008  -0.026   0.015   0.025  -7.462  -0.008
  0.026  -0.008  -7.257   0.003   0.010   0.025  -0.008  -7.482
 -0.026  -0.026   0.003  -7.270   0.018  -0.026  -0.025   0.003
 -0.006   0.015   0.010   0.018  -7.264  -0.006   0.015   0.010
 -7.491   0.025   0.025  -0.026  -0.006  -7.706   0.024   0.025
  0.025  -7.462  -0.008  -0.025   0.015   0.024  -7.677  -0.008
  0.025  -0.008  -7.482   0.003   0.010   0.025  -0.008  -7.697
 -0.026  -0.025   0.003  -7.495   0.018  -0.026  -0.025   0.003
 -0.006   0.015   0.010   0.018  -7.488  -0.006   0.014   0.009
  0.020   0.013  -0.006  -0.018   0.011   0.020   0.013  -0.006
  0.039   0.027  -0.012  -0.037   0.022   0.040   0.027  -0.013
  0.041  -0.021  -0.012  -0.004  -0.015   0.041  -0.021  -0.012
 -0.004   0.020  -0.023   0.042  -0.001  -0.004   0.020  -0.024
  0.025  -0.004  -0.024  -0.023   0.043   0.025  -0.004  -0.025
  0.055  -0.029  -0.017  -0.004  -0.022   0.055  -0.029  -0.017
 -0.004   0.028  -0.032   0.056  -0.001  -0.005   0.028  -0.032
  0.035  -0.004  -0.033  -0.032   0.058   0.035  -0.005  -0.033
 total augmentation occupancy for first ion, spin component:           1
  2.279  -0.266  -0.209  -0.001  -0.217  -3.325   0.350   0.280   0.019   0.217  -0.177  -0.016  -0.089   0.006  -0.064  -0.001
 -0.266   1.565  -0.012   0.222   0.167   0.344  -2.513   0.032  -0.309  -0.197   0.254  -0.012   0.047  -0.045   0.012   0.001
 -0.209  -0.012   1.787  -0.306   0.032   0.293   0.026  -2.573   0.381   0.045   0.067  -0.002   0.008   0.038   0.013   0.000
 -0.001   0.222  -0.306   2.001  -0.016   0.025  -0.304   0.361  -3.063   0.088   0.150   0.014  -0.006  -0.103   0.054   0.004
 -0.217   0.167   0.032  -0.016   1.855   0.221  -0.193   0.047   0.099  -2.910  -0.039  -0.015  -0.013  -0.003  -0.034   0.003
 -3.325   0.344   0.293   0.025   0.221   5.223  -0.299  -0.379  -0.223  -0.243   0.185   0.039   0.131  -0.012   0.064   0.005
  0.350  -2.513   0.026  -0.304  -0.193  -0.299   4.494  -0.038   0.320   0.176  -0.290   0.035  -0.063   0.090  -0.032  -0.002
  0.280   0.032  -2.573   0.361   0.047  -0.379  -0.038   4.227  -0.477  -0.186  -0.145  -0.004  -0.023  -0.091  -0.041  -0.001
  0.019  -0.309   0.381  -3.063   0.099  -0.223   0.320  -0.477   4.970  -0.219  -0.139  -0.035  -0.020   0.123  -0.043  -0.005
  0.217  -0.197   0.045   0.088  -2.910  -0.243   0.176  -0.186  -0.219   4.929   0.049   0.028  -0.026   0.001   0.072  -0.001
 -0.177   0.254   0.067   0.150  -0.039   0.185  -0.290  -0.145  -0.139   0.049   2.032  -0.084   0.064  -0.040   0.035  -0.002
 -0.016  -0.012  -0.002   0.014  -0.015   0.039   0.035  -0.004  -0.035   0.028  -0.084   0.006   0.001   0.002  -0.002  -0.000
 -0.089   0.047   0.008  -0.006  -0.013   0.131  -0.063  -0.023  -0.020  -0.026   0.064   0.001   0.312  -0.009  -0.015  -0.034
  0.006  -0.045   0.038  -0.103  -0.003  -0.012   0.090  -0.091   0.123   0.001  -0.040   0.002  -0.009   0.251  -0.017   0.001
 -0.064   0.012   0.013   0.054  -0.034   0.064  -0.032  -0.041  -0.043   0.072   0.035  -0.002  -0.015  -0.017   0.325   0.003
 -0.001   0.001   0.000   0.004   0.003   0.005  -0.002  -0.001  -0.005  -0.001  -0.002  -0.000  -0.034   0.001   0.003   0.004
  0.003  -0.002  -0.000   0.000   0.002  -0.005   0.001   0.001   0.006  -0.003   0.001  -0.000   0.000  -0.028   0.001  -0.000
 -0.002   0.003   0.004   0.002  -0.009   0.008  -0.002  -0.008  -0.010   0.017   0.005   0.000   0.003   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.518E+02 -.216E+02 -.540E+02   -.536E+02 0.209E+02 0.549E+02   0.829E-01 -.154E+01 0.116E+01   -.140E-02 0.178E-02 0.663E-03
   -.656E+02 0.338E+02 -.511E+02   0.655E+02 -.338E+02 0.537E+02   0.165E+01 -.135E+01 -.132E+00   -.181E-02 -.174E-02 0.335E-03
   -.440E+02 -.223E+02 -.105E+02   0.445E+02 0.220E+02 0.101E+02   0.365E+00 -.374E-02 0.610E+00   -.265E-02 0.339E-02 0.230E-02
   0.662E+02 -.559E+02 0.180E+02   -.664E+02 0.563E+02 -.189E+02   0.114E+01 0.129E+01 -.104E+01   -.163E-04 -.307E-02 -.959E-05
   0.147E+02 0.832E+02 -.494E+02   -.165E+02 -.839E+02 0.470E+02   0.261E+00 0.483E+00 0.142E+01   -.514E-02 -.331E-02 0.114E-01
   -.255E+02 -.108E+03 0.835E+02   0.277E+02 0.108E+03 -.833E+02   -.110E+01 0.147E+00 0.180E+00   0.270E-02 -.132E-02 -.273E-02
   -.952E+02 -.156E+02 0.126E+02   0.958E+02 0.180E+02 -.119E+02   0.404E+00 -.684E+00 -.856E+00   -.254E-02 0.956E-02 0.262E-02
   0.118E+03 0.427E+02 0.359E+02   -.118E+03 -.434E+02 -.357E+02   0.510E+00 0.305E+00 -.120E+01   0.154E-02 0.104E-01 -.474E-02
   0.762E+01 0.335E+02 -.327E+02   -.708E+01 -.320E+02 0.336E+02   -.167E+00 0.395E+00 -.682E+00   0.208E-02 -.365E-02 0.258E-02
   -.299E+02 0.421E+02 0.436E+02   0.304E+02 -.419E+02 -.445E+02   0.658E+00 -.150E+01 0.329E+00   -.340E-02 -.376E-02 -.373E-02
   0.636E+02 -.374E+01 -.892E+01   -.635E+02 0.396E+01 0.929E+01   -.164E+01 0.325E+00 -.807E+00   0.236E-03 -.127E-02 0.121E-05
   -.156E+02 -.541E+02 0.318E+02   0.148E+02 0.542E+02 -.320E+02   -.391E+00 0.492E+00 0.186E+00   0.200E-02 -.144E-03 -.172E-02
   -.132E+02 0.644E+02 0.313E+02   0.135E+02 -.643E+02 -.326E+02   0.748E-01 0.408E+00 0.474E-01   -.514E-03 0.276E-02 -.688E-02
   -.150E+02 -.317E+02 -.478E+02   0.158E+02 0.307E+02 0.483E+02   -.525E+00 0.266E-01 0.878E+00   -.300E-02 0.821E-03 0.279E-02
   0.325E+02 0.203E+02 -.121E+02   -.330E+02 -.200E+02 0.138E+02   0.199E+00 0.129E+01 -.473E+00   0.465E-02 0.573E-02 -.116E-02
   -.499E+02 -.697E+01 0.953E+01   0.504E+02 0.545E+01 -.119E+02   -.208E+01 0.184E+00 0.481E+00   0.404E-02 -.446E-02 0.167E-02
 -----------------------------------------------------------------------------------------------
   0.550E+00 -.282E+00 -.980E-01   0.355E-13 -.888E-14 0.480E-13   -.549E+00 0.269E+00 0.971E-01   -.322E-02 0.117E-01 0.343E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.30755      2.40449      0.92753        -1.717835     -2.214944      2.043903
      4.99301      5.17864      1.84107         1.540224     -1.325806      2.474531
      5.34625      1.81334      1.67762         0.857645     -0.225621      0.150640
      1.70484      4.14273      5.43571         0.946324      1.671908     -1.931994
      3.50321      6.27296      0.11992        -1.598016     -0.220532     -0.909266
      3.41989      3.12499      3.53895         1.094530     -0.537493      0.356105
      5.33814      1.39441      5.09422         1.044140      1.688475     -0.149967
      2.01775      1.24442      4.82364         0.170943     -0.375195     -0.916612
      0.52017      6.21813      0.11808         0.370385      1.877097      0.273285
      4.15930      5.61378      4.24876         1.151916     -1.279446     -0.553153
      2.01300      4.76720      2.11203        -1.550778      0.540132     -0.440648
      0.01793      3.39299      3.55459        -1.220847      0.606904      0.077802
      0.24194      0.22323      3.07843         0.412793      0.511885     -1.283070
      3.48220      3.10967      0.17859         0.217176     -0.910454      1.409456
      2.98998      0.74353      2.31696        -0.240861      1.533037      1.264216
      5.67864      4.12261      6.28932        -1.480133     -1.341516     -1.862730
 -----------------------------------------------------------------------------------
    total drift:                               -0.002395     -0.001569      0.002497


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.61095291 eV

  energy  without entropy=     -175.61914534  energy(sigma->0) =     -175.61368372
 
 d Force =-0.2331464E-01[-0.351E-01,-0.116E-01]  d Energy =-0.2328844E-01-0.262E-04
 d Force = 0.2144448E+01[ 0.197E+01, 0.231E+01]  d Ewald  = 0.2144423E+01 0.257E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.610953  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.672041 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= 1.995 BETA=-1.001
     LOOP+:  cpu time    4.13: real time    4.15


----------------------------------------- Iteration   42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.35: 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  :  1536
 total energy-change (2. order) : 0.2506026E-01  (-0.2865488E-03)
 number of electron     112.0000002 magnetization 
 augmentation part       25.2068645 magnetization 

 Broyden mixing:
  rms(total) = 0.73425E-02    rms(broyden)= 0.73340E-02
  rms(prec ) = 0.11344E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6524.39332412
  -Hartree energ DENC   =      -954.48898664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05095933
  PAW double counting   =     15283.80131244   -14431.63834963
  entropy T*S    EENTRO =         0.00890113
  eigenvalues    EBANDS =      -258.15561688
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.58589256 eV

  energy without entropy =     -175.59479369  energy(sigma->0) =     -175.58885961


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




----------------------------------------- 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    0.39: 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) :-0.5692001E-03  (-0.6108175E-03)
 number of electron     112.0000002 magnetization 
 augmentation part       25.2067157 magnetization 

 Broyden mixing:
  rms(total) = 0.52459E-02    rms(broyden)= 0.52404E-02
  rms(prec ) = 0.12277E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6735
  0.6735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6524.39332412
  -Hartree energ DENC   =      -954.43759147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05368821
  PAW double counting   =     15284.08789076   -14431.92777958
  entropy T*S    EENTRO =         0.00912692
  eigenvalues    EBANDS =      -258.20222654
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.58646176 eV

  energy without entropy =     -175.59558868  energy(sigma->0) =     -175.58950407


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




----------------------------------------- Iteration   42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.36: real time    0.36
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.66

 eigenvalue-minimisations  :   887
 total energy-change (2. order) : 0.7989827E-04  (-0.1334318E-04)
 number of electron     112.0000002 magnetization 
 augmentation part       25.2067157 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6524.39332412
  -Hartree energ DENC   =      -954.46157762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.05243022
  PAW double counting   =     15284.18600288   -14432.02504528
  entropy T*S    EENTRO =         0.00891437
  eigenvalues    EBANDS =      -258.18005233
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.58638186 eV

  energy without entropy =     -175.59529624  energy(sigma->0) =     -175.58935332


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




 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 -36.6627       2 -36.4109       3 -36.7375       4 -36.4447       5 -33.6432
       6 -34.0448       7 -34.1591       8 -33.7581       9 -34.8886      10 -34.2761
      11 -34.7615      12 -34.9713      13 -38.8975      14 -39.0406      15 -38.4040
      16 -38.3387
 
 
 
 E-fermi :   6.7182     XC(G=0): -12.6545     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7484      2.00000
      2     -24.6490      2.00000
      3     -24.6189      2.00000
      4     -24.4789      2.00000
      5     -24.4044      2.00000
      6     -24.3153      2.00000
      7     -24.2690      2.00000
      8     -24.1799      2.00000
      9     -24.0938      2.00000
     10     -24.0090      2.00000
     11     -23.9002      2.00000
     12     -23.6672      2.00000
     13      -1.3529      2.00000
     14       1.1845      2.00000
     15       1.3481      2.00000
     16       1.5232      2.00000
     17       1.6963      2.00000
     18       1.8088      2.00000
     19       1.8452      2.00000
     20       2.0763      2.00000
     21       2.1751      2.00000
     22       2.3695      2.00000
     23       2.4070      2.00000
     24       2.5863      2.00000
     25       2.6810      2.00000
     26       2.7543      2.00000
     27       2.8364      2.00000
     28       3.0086      2.00000
     29       3.2352      2.00000
     30       3.2838      2.00000
     31       3.4402      2.00000
     32       3.4995      2.00000
     33       3.6766      2.00000
     34       3.7663      2.00000
     35       3.8239      2.00000
     36       3.9619      2.00000
     37       4.0939      2.00000
     38       4.1761      2.00000
     39       4.2529      2.00000
     40       4.3735      2.00000
     41       4.4649      2.00000
     42       4.5627      2.00000
     43       4.7307      2.00000
     44       4.7512      2.00000
     45       4.9527      2.00000
     46       5.0180      2.00000
     47       5.0956      2.00000
     48       5.1951      2.00000
     49       5.4769      2.00000
     50       5.5530      2.00000
     51       5.7944      2.00000
     52       5.8471      2.00000
     53       5.9085      2.00000
     54       5.9396      2.00000
     55       6.0662      2.00000
     56       6.3574      2.00000
     57       6.7843      0.03742
     58       6.8644     -0.03741
     59       7.0150     -0.00001
     60       7.3537     -0.00000
     61       7.3768     -0.00000
     62       7.4296     -0.00000
     63       7.6251     -0.00000
     64       7.7414     -0.00000
     65       7.8487     -0.00000
     66       8.0077     -0.00000
     67       8.0867     -0.00000
     68       8.1216     -0.00000
     69       8.2577     -0.00000
     70       8.4190     -0.00000
     71       8.4982     -0.00000
     72       8.6605     -0.00000
     73       8.7548     -0.00000
     74       8.8923     -0.00000
     75       8.9365     -0.00000
     76       9.2316      0.00000
     77       9.3211      0.00000
     78       9.4346      0.00000
     79       9.5161      0.00000
     80       9.6984      0.00000
     81       9.7935      0.00000
     82       9.9109      0.00000
     83      10.0713      0.00000
     84      10.1055      0.00000
     85      10.1215      0.00000
     86      10.1884      0.00000
     87      10.3926      0.00000
     88      10.4528      0.00000
     89      10.6283      0.00000
     90      10.7319      0.00000
     91      10.7884      0.00000
     92      11.0549      0.00000
     93      11.1253      0.00000
     94      11.3233      0.00000
     95      11.3481      0.00000
     96      11.3635      0.00000
     97      11.4966      0.00000
     98      11.5276      0.00000
     99      11.8617      0.00000
    100      12.0311      0.00000
    101      12.1789      0.00000
    102      12.3628      0.00000
    103      12.5229      0.00000
    104      12.9974      0.00000
    105      13.6387      0.00000
    106      14.6989      0.00000
    107      15.0847      0.00000
    108      16.0756      0.00000
    109      16.2089      0.00000
    110      16.5407      0.00000
    111      16.7871      0.00000
    112      16.9009      0.00000
    113      16.9934      0.00000
    114      17.5236      0.00000
    115      17.6264      0.00000
    116      17.8112      0.00000
    117      18.1800      0.00000
    118      18.6117      0.00000
    119      18.7408      0.00000
    120      18.9659      0.00000
    121      19.2005      0.00000
    122      19.4562      0.00000
    123      19.6301      0.00000
    124      19.9582      0.00000
    125      20.0349      0.00000
    126      20.1406      0.00000
    127      20.2333      0.00000
    128      20.3348      0.00000
    129      20.5884      0.00000
    130      20.7315      0.00000
    131      20.7975      0.00000
    132      20.9600      0.00000
    133      21.1841      0.00000
    134      21.5362      0.00000
    135      21.7322      0.00000
    136      22.0125      0.00000
    137      22.1356      0.00000
    138      22.2174      0.00000
    139      22.3999      0.00000
    140      22.6223      0.00000
    141      22.8550      0.00000
    142      23.0558      0.00000
    143      23.2033      0.00000
    144      23.2709      0.00000
    145      23.5814      0.00000
    146      23.7727      0.00000
    147      23.9212      0.00000
    148      24.0255      0.00000
    149      24.1834      0.00000
    150      24.4090      0.00000
    151      24.4921      0.00000
    152      24.7475      0.00000
    153      25.0041      0.00000
    154      25.2144      0.00000
    155      25.3513      0.00000
    156      25.4440      0.00000
    157      25.6826      0.00000
    158      25.8465      0.00000
    159      25.9304      0.00000
    160      26.1364      0.00000
    161      26.3385      0.00000
    162      26.7423      0.00000
    163      26.8122      0.00000
    164      26.8933      0.00000
    165      27.0821      0.00000
    166      27.4308      0.00000
    167      27.6666      0.00000
    168      27.8303      0.00000
    169      28.1033      0.00000
    170      28.2045      0.00000
    171      28.3241      0.00000
    172      28.4380      0.00000
    173      28.8248      0.00000
    174      29.0762      0.00000
    175      29.2442      0.00000
    176      29.3508      0.00000
    177      29.4775      0.00000
    178      29.7720      0.00000
    179      29.9353      0.00000
    180      30.2981      0.00000
    181      30.4190      0.00000
    182      30.6236      0.00000
    183      30.8460      0.00000
    184      31.0526      0.00000
    185      31.1460      0.00000
    186      31.3368      0.00000
    187      31.6338      0.00000
    188      31.7141      0.00000
    189      32.0147      0.00000
    190      32.2414      0.00000
    191      32.4045      0.00000
    192      32.5585      0.00000
    193      32.7933      0.00000
    194      33.0424      0.00000
    195      33.0767      0.00000
    196      33.0942      0.00000
    197      33.4446      0.00000
    198      33.6308      0.00000
    199      33.6951      0.00000
    200      33.7528      0.00000
    201      33.9105      0.00000
    202      34.0191      0.00000
    203      34.0760      0.00000
    204      34.1320      0.00000
    205      34.2767      0.00000
    206      34.4224      0.00000
    207      34.4816      0.00000
    208      34.5613      0.00000
    209      34.6456      0.00000
    210      34.6904      0.00000
    211      34.9468      0.00000
    212      35.1698      0.00000
    213      35.2980      0.00000
    214      35.6280      0.00000
    215      35.7436      0.00000
    216      35.8321      0.00000
    217      35.9745      0.00000
    218      36.1536      0.00000
    219      36.1881      0.00000
    220      36.4205      0.00000
    221      36.4548      0.00000
    222      36.7374      0.00000
    223      36.7753      0.00000
    224      36.9695      0.00000
    225      37.0339      0.00000
    226      37.3665      0.00000
    227      37.4998      0.00000
    228      37.5915      0.00000
    229      37.9225      0.00000
    230      37.9889      0.00000
    231      38.2096      0.00000
    232      38.3087      0.00000
    233      38.4763      0.00000
    234      38.5359      0.00000
    235      38.5927      0.00000
    236      38.7295      0.00000
    237      38.9511      0.00000
    238      39.0996      0.00000
    239      39.2268      0.00000
    240      39.3786      0.00000
    241      39.5294      0.00000
    242      39.5922      0.00000
    243      39.6776      0.00000
    244      39.8328      0.00000
    245      40.0269      0.00000
    246      40.0839      0.00000
    247      40.1824      0.00000
    248      40.2808      0.00000
    249      40.5059      0.00000
    250      40.5896      0.00000
    251      40.8227      0.00000
    252      41.0126      0.00000
    253      41.0807      0.00000
    254      41.1534      0.00000
    255      41.2520      0.00000
    256      41.2983      0.00000
    257      41.4517      0.00000
    258      41.4841      0.00000
    259      41.5558      0.00000
    260      41.5873      0.00000
    261      41.6111      0.00000
    262      41.6423      0.00000
    263      41.6776      0.00000
    264      41.7138      0.00000
    265      41.8097      0.00000
    266      41.8693      0.00000
    267      41.8865      0.00000
    268      41.9282      0.00000
    269      41.9799      0.00000
    270      41.9953      0.00000
    271      42.0130      0.00000
    272      42.0700      0.00000
    273      42.1080      0.00000
    274      42.1143      0.00000
    275      42.1223      0.00000
    276      42.1386      0.00000
    277      42.1575      0.00000
    278      42.1805      0.00000
    279      42.2063      0.00000
    280      42.2190      0.00000
    281      42.2363      0.00000
    282      42.2477      0.00000
    283      42.2795      0.00000
    284      42.3905      0.00000
    285      42.4754      0.00000
    286      42.4990      0.00000
    287      42.5787      0.00000
    288      42.6676      0.00000
    289      42.7168      0.00000
    290      42.7573      0.00000
    291      42.8227      0.00000
    292      43.0152      0.00000
    293      43.1287      0.00000
    294      43.2832      0.00000
    295      43.3475      0.00000
    296      43.4875      0.00000
    297      43.6223      0.00000
    298      43.9846      0.00000
    299      44.0991      0.00000
    300      44.2497      0.00000
    301      44.4720      0.00000
    302      44.7124      0.00000
    303      44.7704      0.00000
    304      44.9003      0.00000
    305      45.0515      0.00000
    306      45.3392      0.00000
    307      45.3476      0.00000
    308      45.5755      0.00000
    309      45.7154      0.00000
    310      45.8067      0.00000
    311      45.9826      0.00000
    312      46.0609      0.00000
    313      46.0863      0.00000
    314      46.3244      0.00000
    315      46.4442      0.00000
    316      46.6501      0.00000
    317      46.8093      0.00000
    318      46.8468      0.00000
    319      46.8833      0.00000
    320      46.9759      0.00000
    321      47.1423      0.00000
    322      47.2370      0.00000
    323      47.2664      0.00000
    324      47.3966      0.00000
    325      47.4630      0.00000
    326      47.5023      0.00000
    327      47.5337      0.00000
    328      47.5400      0.00000
    329      47.6407      0.00000
    330      47.7055      0.00000
    331      47.8629      0.00000
    332      47.9234      0.00000
    333      48.0160      0.00000
    334      48.0557      0.00000
    335      48.1620      0.00000
    336      48.2533      0.00000
    337      48.3404      0.00000
    338      48.4655      0.00000
    339      48.5667      0.00000
    340      48.6637      0.00000
    341      48.8010      0.00000
    342      49.1140      0.00000
    343      49.1700      0.00000
    344      49.3721      0.00000
    345      49.5551      0.00000
    346      49.7145      0.00000
    347      49.7932      0.00000
    348      50.0053      0.00000
    349      50.2272      0.00000
    350      50.2684      0.00000
    351      50.5851      0.00000
    352      50.6871      0.00000
    353      50.7901      0.00000
    354      50.9592      0.00000
    355      51.0949      0.00000
    356      51.2761      0.00000
    357      51.4816      0.00000
    358      51.5751      0.00000
    359      51.6588      0.00000
    360      51.9370      0.00000
    361      52.1441      0.00000
    362      52.2699      0.00000
    363      52.3231      0.00000
    364      52.3306      0.00000
    365      52.5258      0.00000
    366      52.6702      0.00000
    367      52.8065      0.00000
    368      53.0874      0.00000
    369      53.3066      0.00000
    370      53.4023      0.00000
    371      53.5386      0.00000
    372      53.6511      0.00000
    373      53.7866      0.00000
    374      53.8724      0.00000
    375      54.0293      0.00000
    376      54.1732      0.00000
    377      54.1998      0.00000
    378      54.3343      0.00000
    379      54.4970      0.00000
    380      54.7413      0.00000
    381      54.7590      0.00000
    382      54.9098      0.00000
    383      54.9681      0.00000
    384      55.0682      0.00000
    385      55.2792      0.00000
    386      55.3661      0.00000
    387      55.6076      0.00000
    388      55.6481      0.00000
    389      55.8082      0.00000
    390      55.9796      0.00000
    391      56.2035      0.00000
    392      56.2223      0.00000
    393      56.4243      0.00000
    394      56.6027      0.00000
    395      56.6838      0.00000
    396      56.9168      0.00000
    397      56.9615      0.00000
    398      57.1007      0.00000
    399      57.2187      0.00000
    400      57.3055      0.00000
    401      57.3357      0.00000
    402      57.4569      0.00000
    403      57.4806      0.00000
    404      57.7444      0.00000
    405      57.9870      0.00000
    406      58.0046      0.00000
    407      58.0518      0.00000
    408      58.1713      0.00000
    409      58.4670      0.00000
    410      58.5874      0.00000
    411      58.7452      0.00000
    412      58.8164      0.00000
    413      58.8915      0.00000
    414      59.1884      0.00000
    415      59.3611      0.00000
    416      59.5040      0.00000
    417      59.6727      0.00000
    418      59.8093      0.00000
    419      59.9910      0.00000
    420      60.1396      0.00000
    421      60.1800      0.00000
    422      60.2950      0.00000
    423      60.4675      0.00000
    424      60.5801      0.00000
    425      60.7299      0.00000
    426      60.8398      0.00000
    427      60.9803      0.00000
    428      61.0667      0.00000
    429      61.2429      0.00000
    430      61.3357      0.00000
    431      61.5045      0.00000
    432      61.5591      0.00000
    433      61.6965      0.00000
    434      61.7705      0.00000
    435      61.9144      0.00000
    436      62.1260      0.00000
    437      62.2878      0.00000
    438      62.3923      0.00000
    439      62.5034      0.00000
    440      62.7323      0.00000
    441      62.8729      0.00000
    442      62.9335      0.00000
    443      63.0138      0.00000
    444      63.1620      0.00000
    445      63.4201      0.00000
    446      63.6310      0.00000
    447      63.6947      0.00000
    448      63.8225      0.00000
    449      63.9678      0.00000
    450      64.0133      0.00000
    451      64.0887      0.00000
    452      64.2213      0.00000
    453      64.2897      0.00000
    454      64.4466      0.00000
    455      64.5674      0.00000
    456      64.6807      0.00000
    457      64.7922      0.00000
    458      64.9378      0.00000
    459      65.0138      0.00000
    460      65.1124      0.00000
    461      65.2307      0.00000
    462      65.3156      0.00000
    463      65.4720      0.00000
    464      65.5570      0.00000
    465      65.7387      0.00000
    466      65.7605      0.00000
    467      66.0171      0.00000
    468      66.1002      0.00000
    469      66.4529      0.00000
    470      66.5943      0.00000
    471      66.6573      0.00000
    472      66.7885      0.00000
    473      67.1252      0.00000
    474      67.3855      0.00000
    475      67.4621      0.00000
    476      67.5307      0.00000
    477      67.6952      0.00000
    478      68.0787      0.00000
    479      68.2059      0.00000
    480      68.3816      0.00000
    481      68.4421      0.00000
    482      69.0233      0.00000
    483      69.1447      0.00000
    484      69.2294      0.00000
    485      69.4059      0.00000
    486      69.5243      0.00000
    487      69.6685      0.00000
    488      70.0596      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
 -7.267   0.024   0.025  -0.027  -0.006  -7.491   0.024   0.025
  0.024  -7.238  -0.009  -0.025   0.015   0.024  -7.463  -0.008
  0.025  -0.009  -7.258   0.003   0.010   0.025  -0.008  -7.483
 -0.027  -0.025   0.003  -7.271   0.018  -0.026  -0.025   0.003
 -0.006   0.015   0.010   0.018  -7.263  -0.006   0.015   0.010
 -7.491   0.024   0.025  -0.026  -0.006  -7.706   0.024   0.025
  0.024  -7.463  -0.008  -0.025   0.015   0.024  -7.678  -0.008
  0.025  -0.008  -7.483   0.003   0.010   0.025  -0.008  -7.698
 -0.026  -0.025   0.003  -7.495   0.018  -0.026  -0.025   0.003
 -0.006   0.015   0.010   0.018  -7.488  -0.006   0.015   0.010
  0.019   0.014  -0.006  -0.018   0.011   0.020   0.013  -0.006
  0.039   0.028  -0.012  -0.036   0.022   0.039   0.027  -0.012
  0.041  -0.020  -0.011  -0.004  -0.014   0.041  -0.020  -0.011
 -0.004   0.019  -0.023   0.041  -0.001  -0.004   0.019  -0.023
  0.024  -0.004  -0.024  -0.023   0.043   0.024  -0.004  -0.025
  0.055  -0.028  -0.016  -0.005  -0.021   0.055  -0.028  -0.016
 -0.005   0.027  -0.031   0.056  -0.001  -0.005   0.027  -0.031
  0.034  -0.005  -0.033  -0.031   0.058   0.034  -0.005  -0.033
 total augmentation occupancy for first ion, spin component:           1
  2.272  -0.256  -0.206  -0.000  -0.215  -3.317   0.337   0.277   0.018   0.213  -0.177  -0.016  -0.087   0.006  -0.064  -0.001
 -0.256   1.565  -0.012   0.226   0.172   0.331  -2.512   0.033  -0.313  -0.204   0.258  -0.013   0.045  -0.045   0.011   0.001
 -0.206  -0.012   1.781  -0.297   0.024   0.289   0.027  -2.566   0.367   0.050   0.068  -0.002   0.008   0.037   0.012   0.000
 -0.000   0.226  -0.297   1.989  -0.008   0.024  -0.308   0.347  -3.047   0.076   0.138   0.013  -0.007  -0.103   0.052   0.004
 -0.215   0.172   0.024  -0.008   1.858   0.216  -0.200   0.052   0.088  -2.912  -0.039  -0.015  -0.014  -0.004  -0.034   0.003
 -3.317   0.331   0.289   0.024   0.216   5.216  -0.283  -0.376  -0.223  -0.236   0.184   0.039   0.131  -0.012   0.064   0.005
  0.337  -2.512   0.027  -0.308  -0.200  -0.283   4.490  -0.040   0.324   0.183  -0.295   0.036  -0.061   0.089  -0.032  -0.002
  0.277   0.033  -2.566   0.347   0.052  -0.376  -0.040   4.218  -0.459  -0.188  -0.148  -0.003  -0.023  -0.089  -0.041  -0.001
  0.018  -0.313   0.367  -3.047   0.088  -0.223   0.324  -0.459   4.949  -0.203  -0.127  -0.035  -0.020   0.124  -0.040  -0.005
  0.213  -0.204   0.050   0.076  -2.912  -0.236   0.183  -0.188  -0.203   4.931   0.048   0.027  -0.024   0.001   0.072  -0.001
 -0.177   0.258   0.068   0.138  -0.039   0.184  -0.295  -0.148  -0.127   0.048   2.032  -0.084   0.065  -0.038   0.035  -0.002
 -0.016  -0.013  -0.002   0.013  -0.015   0.039   0.036  -0.003  -0.035   0.027  -0.084   0.006   0.001   0.002  -0.002  -0.000
 -0.087   0.045   0.008  -0.007  -0.014   0.131  -0.061  -0.023  -0.020  -0.024   0.065   0.001   0.312  -0.009  -0.015  -0.034
  0.006  -0.045   0.037  -0.103  -0.004  -0.012   0.089  -0.089   0.124   0.001  -0.038   0.002  -0.009   0.251  -0.015   0.001
 -0.064   0.011   0.012   0.052  -0.034   0.064  -0.032  -0.041  -0.040   0.072   0.035  -0.002  -0.015  -0.015   0.325   0.003
 -0.001   0.001   0.000   0.004   0.003   0.005  -0.002  -0.001  -0.005  -0.001  -0.002  -0.000  -0.034   0.001   0.003   0.004
  0.003  -0.002   0.000   0.000   0.002  -0.005   0.000   0.001   0.006  -0.003   0.001  -0.000   0.000  -0.028   0.001  -0.000
 -0.002   0.003   0.005   0.002  -0.009   0.008  -0.002  -0.008  -0.010   0.017   0.005   0.000   0.003   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.520E+02 -.214E+02 -.524E+02   -.538E+02 0.207E+02 0.533E+02   0.261E-01 -.153E+01 0.111E+01   -.869E-02 -.132E-01 0.165E-01
   -.658E+02 0.350E+02 -.530E+02   0.657E+02 -.349E+02 0.558E+02   0.161E+01 -.148E+01 -.835E-01   -.663E-02 0.549E-02 0.499E-02
   -.443E+02 -.230E+02 -.113E+02   0.449E+02 0.228E+02 0.110E+02   0.379E+00 0.820E-01 0.699E+00   -.107E-01 -.102E-02 0.535E-02
   0.648E+02 -.566E+02 0.168E+02   -.648E+02 0.569E+02 -.176E+02   0.110E+01 0.128E+01 -.101E+01   0.488E-02 -.579E-02 -.333E-02
   0.156E+02 0.802E+02 -.441E+02   -.176E+02 -.807E+02 0.414E+02   0.279E+00 0.422E+00 0.157E+01   0.350E-01 0.231E-01 0.240E-01
   -.289E+02 -.110E+03 0.819E+02   0.312E+02 0.109E+03 -.817E+02   -.107E+01 0.149E+00 0.216E+00   0.494E-01 -.226E-01 -.288E-01
   -.904E+02 -.149E+02 0.122E+02   0.908E+02 0.170E+02 -.114E+02   0.471E+00 -.521E+00 -.913E+00   -.157E-01 0.747E-03 -.551E-02
   0.114E+03 0.454E+02 0.304E+02   -.114E+03 -.462E+02 -.297E+02   0.518E+00 0.359E+00 -.135E+01   0.772E-02 -.155E-02 -.111E-01
   0.699E+01 0.331E+02 -.317E+02   -.644E+01 -.316E+02 0.326E+02   -.113E+00 0.405E+00 -.717E+00   -.131E-01 0.139E-01 0.111E-01
   -.300E+02 0.413E+02 0.424E+02   0.305E+02 -.410E+02 -.433E+02   0.749E+00 -.143E+01 0.347E+00   0.813E-02 0.957E-02 -.104E-01
   0.637E+02 -.423E+01 -.843E+01   -.636E+02 0.443E+01 0.880E+01   -.166E+01 0.350E+00 -.793E+00   0.619E-02 0.217E-02 0.156E-02
   -.131E+02 -.547E+02 0.329E+02   0.123E+02 0.549E+02 -.331E+02   -.467E+00 0.465E+00 0.662E-01   -.171E-01 -.119E-01 -.142E-01
   -.116E+02 0.650E+02 0.314E+02   0.119E+02 -.649E+02 -.327E+02   0.113E-01 0.418E+00 -.140E-01   -.209E-01 0.137E-01 -.101E-01
   -.147E+02 -.308E+02 -.455E+02   0.152E+02 0.299E+02 0.459E+02   -.541E+00 -.214E-01 0.789E+00   0.238E-01 -.170E-01 0.155E-01
   0.316E+02 0.213E+02 -.113E+02   -.321E+02 -.211E+02 0.130E+02   0.262E+00 0.122E+01 -.469E+00   0.238E-01 0.930E-02 -.351E-02
   -.494E+02 -.642E+01 0.995E+01   0.501E+02 0.487E+01 -.124E+02   -.210E+01 0.249E+00 0.443E+00   -.196E-01 -.101E-01 0.107E-01
 -----------------------------------------------------------------------------------------------
   0.489E+00 -.413E+00 0.114E+00   -.213E-13 -.444E-13 -.131E-12   -.538E+00 0.421E+00 -.117E+00   0.463E-01 -.516E-02 0.276E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.30987      2.40105      0.92895        -1.752898     -2.169460      1.968931
      4.99931      5.18767      1.83773         1.471930     -1.429927      2.704097
      5.34236      1.80696      1.66995         0.937112     -0.153552      0.332292
      1.69999      4.14253      5.43106         1.059528      1.583196     -1.766905
      3.50817      6.26950      0.12785        -1.688439     -0.112760     -1.162325
      3.40750      3.12201      3.53084         1.231621     -0.429815      0.386444
      5.34362      1.40050      5.08535         0.921954      1.534908     -0.090809
      2.01482      1.24901      4.81415         0.298398     -0.459718     -0.642041
      0.52012      6.21929      0.11481         0.419771      1.908644      0.218583
      4.15442      5.60696      4.24995         1.258428     -1.132817     -0.509099
      2.01256      4.76620      2.10820        -1.610962      0.559205     -0.417260
      0.02119      3.39544      3.56125        -1.267551      0.594159     -0.107932
      0.24648      0.22234      3.07874         0.286940      0.517994     -1.365295
      3.48634      3.11302      0.18398         0.018628     -0.948189      1.248593
      2.98399      0.74364      2.31882        -0.155340      1.453152      1.218614
      5.68054      4.12260      6.29773        -1.431003     -1.312618     -2.016242
 -----------------------------------------------------------------------------------
    total drift:                               -0.001883      0.002402     -0.000357


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.58638186 eV

  energy  without entropy=     -175.59529624  energy(sigma->0) =     -175.58935332
 
 d Force =-0.2461258E-01[-0.364E-01,-0.129E-01]  d Energy =-0.2457105E-01-0.415E-04
 d Force = 0.2113045E+01[ 0.194E+01, 0.228E+01]  d Ewald  = 0.2113029E+01 0.160E-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  =      -175.586382  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.647470 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= 1.995 BETA=-1.001
     LOOP+:  cpu time    3.50: real time    3.52


----------------------------------------- Iteration   43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.37: real time    1.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.41

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.2612257E-01  (-0.1798990E-03)
 number of electron     111.9999991 magnetization 
 augmentation part       25.2076886 magnetization 

 Broyden mixing:
  rms(total) = 0.48344E-02    rms(broyden)= 0.48317E-02
  rms(prec ) = 0.63164E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6526.46231734
  -Hartree energ DENC   =      -952.30794811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04806265
  PAW double counting   =     15284.51362588   -14432.34433740
  entropy T*S    EENTRO =         0.00958912
  eigenvalues    EBANDS =      -258.25201916
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.56033919 eV

  energy without entropy =     -175.56992831  energy(sigma->0) =     -175.56353556


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




----------------------------------------- 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) :-0.4073735E-03  (-0.4509826E-03)
 number of electron     111.9999991 magnetization 
 augmentation part       25.2075288 magnetization 

 Broyden mixing:
  rms(total) = 0.41432E-02    rms(broyden)= 0.41412E-02
  rms(prec ) = 0.61587E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  0.7600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6526.46231734
  -Hartree energ DENC   =      -952.28886407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04929504
  PAW double counting   =     15283.27145828   -14431.10294708
  entropy T*S    EENTRO =         0.00967338
  eigenvalues    EBANDS =      -258.26958516
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.56074656 eV

  energy without entropy =     -175.57041994  energy(sigma->0) =     -175.56397102


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




----------------------------------------- Iteration   43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.35: real time    0.35
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.65: real time    0.66

 eigenvalue-minimisations  :   849
 total energy-change (2. order) : 0.2331571E-04  (-0.1099994E-04)
 number of electron     111.9999991 magnetization 
 augmentation part       25.2075288 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6526.46231734
  -Hartree energ DENC   =      -952.30392134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04841150
  PAW double counting   =     15282.85679260   -14430.68754920
  entropy T*S    EENTRO =         0.00965540
  eigenvalues    EBANDS =      -258.25610234
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.56072325 eV

  energy without entropy =     -175.57037864  energy(sigma->0) =     -175.56394171


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




 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 -36.6639       2 -36.3994       3 -36.7540       4 -36.4370       5 -33.6477
       6 -34.0354       7 -34.1722       8 -33.7557       9 -34.8932      10 -34.2933
      11 -34.7486      12 -34.9702      13 -38.8919      14 -39.0486      15 -38.4011
      16 -38.3407
 
 
 
 E-fermi :   6.7189     XC(G=0): -12.6545     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7566      2.00000
      2     -24.6502      2.00000
      3     -24.6213      2.00000
      4     -24.4772      2.00000
      5     -24.4082      2.00000
      6     -24.3007      2.00000
      7     -24.2686      2.00000
      8     -24.1822      2.00000
      9     -24.0941      2.00000
     10     -24.0200      2.00000
     11     -23.8932      2.00000
     12     -23.6770      2.00000
     13      -1.3535      2.00000
     14       1.1826      2.00000
     15       1.3486      2.00000
     16       1.5205      2.00000
     17       1.6975      2.00000
     18       1.8090      2.00000
     19       1.8423      2.00000
     20       2.0708      2.00000
     21       2.1766      2.00000
     22       2.3674      2.00000
     23       2.4085      2.00000
     24       2.5802      2.00000
     25       2.6816      2.00000
     26       2.7587      2.00000
     27       2.8331      2.00000
     28       3.0083      2.00000
     29       3.2331      2.00000
     30       3.2936      2.00000
     31       3.4369      2.00000
     32       3.5001      2.00000
     33       3.6816      2.00000
     34       3.7645      2.00000
     35       3.8197      2.00000
     36       3.9547      2.00000
     37       4.0990      2.00000
     38       4.1682      2.00000
     39       4.2491      2.00000
     40       4.3713      2.00000
     41       4.4620      2.00000
     42       4.5712      2.00000
     43       4.7339      2.00000
     44       4.7393      2.00000
     45       4.9551      2.00000
     46       5.0211      2.00000
     47       5.0908      2.00000
     48       5.2141      2.00000
     49       5.4850      2.00000
     50       5.5432      2.00000
     51       5.7958      2.00000
     52       5.8391      2.00000
     53       5.9085      2.00000
     54       5.9473      2.00000
     55       6.0670      2.00000
     56       6.3456      2.00000
     57       6.7837      0.04711
     58       6.8559     -0.04707
     59       7.0013     -0.00004
     60       7.3436     -0.00000
     61       7.3808     -0.00000
     62       7.4181     -0.00000
     63       7.6263     -0.00000
     64       7.7394     -0.00000
     65       7.8552     -0.00000
     66       7.9998     -0.00000
     67       8.0981     -0.00000
     68       8.1269     -0.00000
     69       8.2478     -0.00000
     70       8.4128     -0.00000
     71       8.5013     -0.00000
     72       8.6598     -0.00000
     73       8.7617     -0.00000
     74       8.9023     -0.00000
     75       8.9403     -0.00000
     76       9.2369      0.00000
     77       9.3212      0.00000
     78       9.4270      0.00000
     79       9.5212      0.00000
     80       9.6828      0.00000
     81       9.7903      0.00000
     82       9.9202      0.00000
     83      10.0770      0.00000
     84      10.1084      0.00000
     85      10.1139      0.00000
     86      10.1791      0.00000
     87      10.3894      0.00000
     88      10.4549      0.00000
     89      10.6314      0.00000
     90      10.7394      0.00000
     91      10.8038      0.00000
     92      11.0556      0.00000
     93      11.1355      0.00000
     94      11.3345      0.00000
     95      11.3500      0.00000
     96      11.3597      0.00000
     97      11.4885      0.00000
     98      11.5255      0.00000
     99      11.8566      0.00000
    100      12.0254      0.00000
    101      12.1882      0.00000
    102      12.3698      0.00000
    103      12.5211      0.00000
    104      12.9843      0.00000
    105      13.6307      0.00000
    106      14.7306      0.00000
    107      15.0822      0.00000
    108      16.0879      0.00000
    109      16.1993      0.00000
    110      16.5372      0.00000
    111      16.7765      0.00000
    112      16.9201      0.00000
    113      16.9895      0.00000
    114      17.5244      0.00000
    115      17.6369      0.00000
    116      17.8005      0.00000
    117      18.1852      0.00000
    118      18.5946      0.00000
    119      18.7306      0.00000
    120      18.9641      0.00000
    121      19.2042      0.00000
    122      19.4284      0.00000
    123      19.6352      0.00000
    124      19.9483      0.00000
    125      20.0367      0.00000
    126      20.1347      0.00000
    127      20.2456      0.00000
    128      20.3202      0.00000
    129      20.5995      0.00000
    130      20.7110      0.00000
    131      20.7987      0.00000
    132      20.9653      0.00000
    133      21.1777      0.00000
    134      21.5192      0.00000
    135      21.7219      0.00000
    136      22.0031      0.00000
    137      22.1383      0.00000
    138      22.2243      0.00000
    139      22.4284      0.00000
    140      22.6028      0.00000
    141      22.8539      0.00000
    142      23.0620      0.00000
    143      23.2161      0.00000
    144      23.2569      0.00000
    145      23.5935      0.00000
    146      23.7650      0.00000
    147      23.9218      0.00000
    148      24.0188      0.00000
    149      24.2001      0.00000
    150      24.4086      0.00000
    151      24.4986      0.00000
    152      24.7481      0.00000
    153      24.9987      0.00000
    154      25.2309      0.00000
    155      25.3635      0.00000
    156      25.4604      0.00000
    157      25.6970      0.00000
    158      25.8435      0.00000
    159      25.9034      0.00000
    160      26.1369      0.00000
    161      26.3611      0.00000
    162      26.7297      0.00000
    163      26.7975      0.00000
    164      26.8881      0.00000
    165      27.0774      0.00000
    166      27.4107      0.00000
    167      27.6581      0.00000
    168      27.8244      0.00000
    169      28.0780      0.00000
    170      28.2090      0.00000
    171      28.3188      0.00000
    172      28.4346      0.00000
    173      28.8207      0.00000
    174      29.0809      0.00000
    175      29.2668      0.00000
    176      29.3588      0.00000
    177      29.4785      0.00000
    178      29.7941      0.00000
    179      29.9600      0.00000
    180      30.3032      0.00000
    181      30.4178      0.00000
    182      30.6179      0.00000
    183      30.8687      0.00000
    184      31.0753      0.00000
    185      31.1470      0.00000
    186      31.3475      0.00000
    187      31.6253      0.00000
    188      31.7271      0.00000
    189      32.0258      0.00000
    190      32.2361      0.00000
    191      32.3838      0.00000
    192      32.5429      0.00000
    193      32.7785      0.00000
    194      33.0687      0.00000
    195      33.0785      0.00000
    196      33.0978      0.00000
    197      33.4288      0.00000
    198      33.6294      0.00000
    199      33.6969      0.00000
    200      33.7477      0.00000
    201      33.8906      0.00000
    202      34.0152      0.00000
    203      34.0636      0.00000
    204      34.1215      0.00000
    205      34.2689      0.00000
    206      34.4278      0.00000
    207      34.4932      0.00000
    208      34.5574      0.00000
    209      34.6488      0.00000
    210      34.7020      0.00000
    211      34.9464      0.00000
    212      35.1871      0.00000
    213      35.2929      0.00000
    214      35.6240      0.00000
    215      35.7217      0.00000
    216      35.8184      0.00000
    217      35.9765      0.00000
    218      36.1691      0.00000
    219      36.1948      0.00000
    220      36.4114      0.00000
    221      36.4691      0.00000
    222      36.7402      0.00000
    223      36.7809      0.00000
    224      36.9573      0.00000
    225      37.0479      0.00000
    226      37.3549      0.00000
    227      37.4913      0.00000
    228      37.6024      0.00000
    229      37.9186      0.00000
    230      37.9836      0.00000
    231      38.2204      0.00000
    232      38.3021      0.00000
    233      38.4667      0.00000
    234      38.5286      0.00000
    235      38.5823      0.00000
    236      38.7368      0.00000
    237      38.9604      0.00000
    238      39.1075      0.00000
    239      39.2334      0.00000
    240      39.3771      0.00000
    241      39.5196      0.00000
    242      39.5929      0.00000
    243      39.6799      0.00000
    244      39.8457      0.00000
    245      40.0245      0.00000
    246      40.0742      0.00000
    247      40.1700      0.00000
    248      40.3075      0.00000
    249      40.4983      0.00000
    250      40.5894      0.00000
    251      40.8122      0.00000
    252      41.0088      0.00000
    253      41.0726      0.00000
    254      41.1355      0.00000
    255      41.2452      0.00000
    256      41.2986      0.00000
    257      41.4504      0.00000
    258      41.4768      0.00000
    259      41.5591      0.00000
    260      41.5835      0.00000
    261      41.6126      0.00000
    262      41.6374      0.00000
    263      41.6744      0.00000
    264      41.7204      0.00000
    265      41.8122      0.00000
    266      41.8696      0.00000
    267      41.8939      0.00000
    268      41.9245      0.00000
    269      41.9800      0.00000
    270      41.9955      0.00000
    271      42.0077      0.00000
    272      42.0667      0.00000
    273      42.1113      0.00000
    274      42.1136      0.00000
    275      42.1180      0.00000
    276      42.1411      0.00000
    277      42.1583      0.00000
    278      42.1785      0.00000
    279      42.2046      0.00000
    280      42.2244      0.00000
    281      42.2421      0.00000
    282      42.2446      0.00000
    283      42.2830      0.00000
    284      42.3909      0.00000
    285      42.4715      0.00000
    286      42.4977      0.00000
    287      42.5672      0.00000
    288      42.6636      0.00000
    289      42.7149      0.00000
    290      42.7603      0.00000
    291      42.8274      0.00000
    292      43.0224      0.00000
    293      43.1276      0.00000
    294      43.2773      0.00000
    295      43.3279      0.00000
    296      43.4898      0.00000
    297      43.6360      0.00000
    298      44.0017      0.00000
    299      44.0891      0.00000
    300      44.2682      0.00000
    301      44.4736      0.00000
    302      44.7318      0.00000
    303      44.7901      0.00000
    304      44.8935      0.00000
    305      45.0563      0.00000
    306      45.3192      0.00000
    307      45.3548      0.00000
    308      45.5934      0.00000
    309      45.7271      0.00000
    310      45.7804      0.00000
    311      45.9746      0.00000
    312      46.0493      0.00000
    313      46.0841      0.00000
    314      46.3161      0.00000
    315      46.4633      0.00000
    316      46.6618      0.00000
    317      46.8054      0.00000
    318      46.8378      0.00000
    319      46.8930      0.00000
    320      46.9749      0.00000
    321      47.1417      0.00000
    322      47.2336      0.00000
    323      47.2728      0.00000
    324      47.3988      0.00000
    325      47.4537      0.00000
    326      47.5018      0.00000
    327      47.5326      0.00000
    328      47.5426      0.00000
    329      47.6456      0.00000
    330      47.7042      0.00000
    331      47.8660      0.00000
    332      47.9258      0.00000
    333      48.0224      0.00000
    334      48.0557      0.00000
    335      48.1863      0.00000
    336      48.2492      0.00000
    337      48.3509      0.00000
    338      48.4710      0.00000
    339      48.5591      0.00000
    340      48.6708      0.00000
    341      48.8338      0.00000
    342      49.1032      0.00000
    343      49.1902      0.00000
    344      49.3766      0.00000
    345      49.5682      0.00000
    346      49.7131      0.00000
    347      49.7830      0.00000
    348      49.9988      0.00000
    349      50.2353      0.00000
    350      50.2661      0.00000
    351      50.5501      0.00000
    352      50.7063      0.00000
    353      50.7879      0.00000
    354      50.9462      0.00000
    355      51.1047      0.00000
    356      51.2678      0.00000
    357      51.4703      0.00000
    358      51.5608      0.00000
    359      51.6593      0.00000
    360      51.9174      0.00000
    361      52.1447      0.00000
    362      52.2758      0.00000
    363      52.3185      0.00000
    364      52.3378      0.00000
    365      52.5137      0.00000
    366      52.6695      0.00000
    367      52.8123      0.00000
    368      53.0821      0.00000
    369      53.3189      0.00000
    370      53.3994      0.00000
    371      53.5474      0.00000
    372      53.6421      0.00000
    373      53.8137      0.00000
    374      53.8593      0.00000
    375      54.0318      0.00000
    376      54.1850      0.00000
    377      54.1901      0.00000
    378      54.3250      0.00000
    379      54.4944      0.00000
    380      54.7156      0.00000
    381      54.7329      0.00000
    382      54.8981      0.00000
    383      54.9573      0.00000
    384      55.0712      0.00000
    385      55.2721      0.00000
    386      55.3962      0.00000
    387      55.5995      0.00000
    388      55.6387      0.00000
    389      55.8038      0.00000
    390      55.9695      0.00000
    391      56.2201      0.00000
    392      56.2240      0.00000
    393      56.4209      0.00000
    394      56.6192      0.00000
    395      56.6718      0.00000
    396      56.9357      0.00000
    397      56.9580      0.00000
    398      57.1102      0.00000
    399      57.2555      0.00000
    400      57.2874      0.00000
    401      57.3271      0.00000
    402      57.4617      0.00000
    403      57.4825      0.00000
    404      57.7328      0.00000
    405      57.9806      0.00000
    406      58.0174      0.00000
    407      58.0523      0.00000
    408      58.1477      0.00000
    409      58.4643      0.00000
    410      58.5840      0.00000
    411      58.7591      0.00000
    412      58.8172      0.00000
    413      58.8872      0.00000
    414      59.1730      0.00000
    415      59.3492      0.00000
    416      59.5211      0.00000
    417      59.6662      0.00000
    418      59.7921      0.00000
    419      60.0112      0.00000
    420      60.1126      0.00000
    421      60.1790      0.00000
    422      60.3063      0.00000
    423      60.4530      0.00000
    424      60.5972      0.00000
    425      60.7330      0.00000
    426      60.8457      0.00000
    427      60.9940      0.00000
    428      61.0712      0.00000
    429      61.2379      0.00000
    430      61.3455      0.00000
    431      61.4945      0.00000
    432      61.5412      0.00000
    433      61.6413      0.00000
    434      61.7925      0.00000
    435      61.9062      0.00000
    436      62.1388      0.00000
    437      62.2784      0.00000
    438      62.4124      0.00000
    439      62.5106      0.00000
    440      62.7252      0.00000
    441      62.8570      0.00000
    442      62.9341      0.00000
    443      63.0139      0.00000
    444      63.1493      0.00000
    445      63.4112      0.00000
    446      63.6210      0.00000
    447      63.6916      0.00000
    448      63.8297      0.00000
    449      63.9688      0.00000
    450      63.9962      0.00000
    451      64.0892      0.00000
    452      64.2139      0.00000
    453      64.2967      0.00000
    454      64.4412      0.00000
    455      64.5778      0.00000
    456      64.6946      0.00000
    457      64.7818      0.00000
    458      64.9469      0.00000
    459      65.0351      0.00000
    460      65.1350      0.00000
    461      65.2391      0.00000
    462      65.2883      0.00000
    463      65.4749      0.00000
    464      65.5607      0.00000
    465      65.7411      0.00000
    466      65.7566      0.00000
    467      65.9927      0.00000
    468      66.0995      0.00000
    469      66.4507      0.00000
    470      66.5928      0.00000
    471      66.6669      0.00000
    472      66.7812      0.00000
    473      67.1266      0.00000
    474      67.3732      0.00000
    475      67.4653      0.00000
    476      67.5444      0.00000
    477      67.7158      0.00000
    478      68.0895      0.00000
    479      68.1515      0.00000
    480      68.3921      0.00000
    481      68.4365      0.00000
    482      69.0630      0.00000
    483      69.1634      0.00000
    484      69.2533      0.00000
    485      69.4620      0.00000
    486      69.6083      0.00000
    487      69.7618      0.00000
    488      70.0660      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   0.024   0.025  -0.027  -0.006  -7.491   0.024   0.025
  0.024  -7.239  -0.009  -0.025   0.015   0.024  -7.464  -0.009
  0.025  -0.009  -7.259   0.003   0.010   0.025  -0.009  -7.484
 -0.027  -0.025   0.003  -7.271   0.017  -0.027  -0.025   0.003
 -0.006   0.015   0.010   0.017  -7.263  -0.006   0.015   0.010
 -7.491   0.024   0.025  -0.027  -0.006  -7.705   0.024   0.024
  0.024  -7.464  -0.009  -0.025   0.015   0.024  -7.678  -0.009
  0.025  -0.009  -7.484   0.003   0.010   0.024  -0.009  -7.698
 -0.027  -0.025   0.003  -7.496   0.017  -0.026  -0.025   0.003
 -0.006   0.015   0.010   0.017  -7.488  -0.006   0.015   0.010
  0.019   0.014  -0.005  -0.017   0.011   0.019   0.014  -0.006
  0.038   0.028  -0.011  -0.035   0.022   0.039   0.028  -0.011
  0.041  -0.019  -0.010  -0.004  -0.013   0.041  -0.019  -0.011
 -0.004   0.018  -0.022   0.041  -0.001  -0.004   0.018  -0.022
  0.023  -0.004  -0.024  -0.021   0.043   0.023  -0.004  -0.024
  0.055  -0.027  -0.015  -0.005  -0.019   0.055  -0.027  -0.015
 -0.005   0.025  -0.029   0.056  -0.001  -0.005   0.025  -0.030
  0.032  -0.005  -0.033  -0.029   0.058   0.032  -0.005  -0.033
 total augmentation occupancy for first ion, spin component:           1
  2.261  -0.247  -0.202   0.002  -0.213  -3.304   0.325   0.273   0.015   0.208  -0.178  -0.015  -0.085   0.006  -0.063  -0.001
 -0.247   1.567  -0.013   0.230   0.178   0.318  -2.512   0.034  -0.317  -0.211   0.262  -0.013   0.044  -0.045   0.011   0.001
 -0.202  -0.013   1.772  -0.286   0.017   0.284   0.028  -2.555   0.352   0.056   0.068  -0.003   0.008   0.035   0.010   0.000
  0.002   0.230  -0.286   1.975   0.001   0.022  -0.312   0.332  -3.027   0.063   0.126   0.013  -0.007  -0.104   0.051   0.004
 -0.213   0.178   0.017   0.001   1.859   0.211  -0.207   0.059   0.074  -2.912  -0.038  -0.015  -0.015  -0.004  -0.035   0.003
 -3.304   0.318   0.284   0.022   0.211   5.204  -0.267  -0.371  -0.221  -0.230   0.184   0.038   0.130  -0.012   0.063   0.005
  0.325  -2.512   0.028  -0.312  -0.207  -0.267   4.486  -0.044   0.329   0.190  -0.299   0.036  -0.058   0.087  -0.032  -0.002
  0.273   0.034  -2.555   0.332   0.059  -0.371  -0.044   4.204  -0.440  -0.190  -0.151  -0.003  -0.022  -0.087  -0.040  -0.001
  0.015  -0.317   0.352  -3.027   0.074  -0.221   0.329  -0.440   4.923  -0.186  -0.114  -0.034  -0.020   0.125  -0.037  -0.005
  0.208  -0.211   0.056   0.063  -2.912  -0.230   0.190  -0.190  -0.186   4.930   0.046   0.027  -0.022   0.002   0.073  -0.001
 -0.178   0.262   0.068   0.126  -0.038   0.184  -0.299  -0.151  -0.114   0.046   2.031  -0.084   0.065  -0.035   0.036  -0.002
 -0.015  -0.013  -0.003   0.013  -0.015   0.038   0.036  -0.003  -0.034   0.027  -0.084   0.006   0.001   0.002  -0.002  -0.000
 -0.085   0.044   0.008  -0.007  -0.015   0.130  -0.058  -0.022  -0.020  -0.022   0.065   0.001   0.313  -0.009  -0.015  -0.034
  0.006  -0.045   0.035  -0.104  -0.004  -0.012   0.087  -0.087   0.125   0.002  -0.035   0.002  -0.009   0.251  -0.014   0.001
 -0.063   0.011   0.010   0.051  -0.035   0.063  -0.032  -0.040  -0.037   0.073   0.036  -0.002  -0.015  -0.014   0.325   0.003
 -0.001   0.001   0.000   0.004   0.003   0.005  -0.002  -0.001  -0.005  -0.001  -0.002  -0.000  -0.034   0.001   0.003   0.004
  0.003  -0.001   0.000   0.001   0.002  -0.005  -0.000   0.001   0.005  -0.003   0.001  -0.000   0.001  -0.028   0.001  -0.000
 -0.001   0.003   0.005   0.002  -0.009   0.008  -0.002  -0.008  -0.010   0.016   0.005   0.000   0.003   0.001  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.521E+02 -.214E+02 -.506E+02   -.538E+02 0.208E+02 0.514E+02   -.331E-01 -.151E+01 0.105E+01   0.744E-02 0.276E-02 -.789E-02
   -.658E+02 0.360E+02 -.546E+02   0.657E+02 -.360E+02 0.576E+02   0.156E+01 -.160E+01 -.386E-01   0.109E-02 -.725E-04 0.397E-03
   -.445E+02 -.237E+02 -.120E+02   0.451E+02 0.235E+02 0.118E+02   0.395E+00 0.167E+00 0.791E+00   0.446E-02 -.143E-02 -.330E-03
   0.634E+02 -.571E+02 0.155E+02   -.633E+02 0.573E+02 -.161E+02   0.105E+01 0.127E+01 -.975E+00   -.842E-03 0.199E-02 -.223E-02
   0.164E+02 0.774E+02 -.390E+02   -.184E+02 -.777E+02 0.360E+02   0.298E+00 0.364E+00 0.169E+01   -.152E-01 -.706E-02 -.228E-01
   -.322E+02 -.111E+03 0.802E+02   0.346E+02 0.111E+03 -.800E+02   -.103E+01 0.147E+00 0.259E+00   -.153E-01 0.421E-02 0.232E-01
   -.855E+02 -.140E+02 0.116E+02   0.857E+02 0.157E+02 -.106E+02   0.534E+00 -.355E+00 -.973E+00   0.560E-02 -.635E-02 -.662E-02
   0.110E+03 0.479E+02 0.247E+02   -.110E+03 -.488E+02 -.236E+02   0.530E+00 0.409E+00 -.151E+01   -.558E-02 -.510E-02 0.690E-02
   0.645E+01 0.328E+02 -.307E+02   -.593E+01 -.313E+02 0.317E+02   -.648E-01 0.411E+00 -.759E+00   0.592E-02 -.294E-02 -.781E-02
   -.302E+02 0.405E+02 0.412E+02   0.307E+02 -.401E+02 -.421E+02   0.838E+00 -.137E+01 0.367E+00   -.174E-02 -.225E-03 0.584E-02
   0.636E+02 -.465E+01 -.788E+01   -.636E+02 0.485E+01 0.826E+01   -.167E+01 0.369E+00 -.769E+00   -.228E-02 0.114E-02 0.841E-03
   -.108E+02 -.554E+02 0.340E+02   0.999E+01 0.555E+02 -.342E+02   -.538E+00 0.442E+00 -.588E-01   0.652E-02 0.420E-02 0.983E-02
   -.100E+02 0.657E+02 0.313E+02   0.102E+02 -.656E+02 -.327E+02   -.539E-01 0.423E+00 -.748E-01   0.952E-02 -.516E-02 0.118E-01
   -.142E+02 -.299E+02 -.432E+02   0.145E+02 0.290E+02 0.436E+02   -.552E+00 -.660E-01 0.700E+00   -.107E-01 0.490E-02 -.122E-01
   0.306E+02 0.225E+02 -.104E+02   -.310E+02 -.223E+02 0.120E+02   0.328E+00 0.115E+01 -.467E+00   -.115E-01 -.535E-02 0.413E-02
   -.490E+02 -.605E+01 0.103E+02   0.497E+02 0.445E+01 -.129E+02   -.211E+01 0.310E+00 0.411E+00   0.496E-02 0.622E-02 -.980E-02
 -----------------------------------------------------------------------------------------------
   0.541E+00 -.548E+00 0.359E+00   -.284E-13 -.364E-13 0.373E-13   -.522E+00 0.558E+00 -.353E+00   -.176E-01 -.826E-02 -.674E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.31150      2.39671      0.93118        -1.773909     -2.100102      1.874307
      5.00624      5.19618      1.83545         1.391585     -1.522921      2.903972
      5.33883      1.80047      1.66235         1.005464     -0.078859      0.508856
      1.69553      4.14296      5.42567         1.161813      1.483482     -1.578898
      3.51245      6.26596      0.13534        -1.749176     -0.013838     -1.393077
      3.39555      3.11882      3.52284         1.361921     -0.317301      0.409324
      5.34952      1.40728      5.07638         0.794560      1.365675     -0.020797
      2.01201      1.25343      4.80433         0.422169     -0.535198     -0.364592
      0.52016      6.22086      0.11156         0.455442      1.932638      0.158315
      4.14976      5.59985      4.25104         1.362097     -0.976983     -0.461854
      2.01178      4.76531      2.10425        -1.657097      0.569521     -0.387407
      0.02420      3.39804      3.56793        -1.315049      0.586447     -0.303895
      0.25111      0.22156      3.07877         0.156091      0.517990     -1.442944
      3.49052      3.11619      0.18966        -0.184043     -0.988044      1.092596
      2.97793      0.74404      2.32096        -0.057953      1.358651      1.158785
      5.68214      4.12231      6.30578        -1.373008     -1.279346     -2.152813
 -----------------------------------------------------------------------------------
    total drift:                                0.000908      0.001809     -0.000123


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.56072325 eV

  energy  without entropy=     -175.57037864  energy(sigma->0) =     -175.56394171
 
 d Force =-0.2570763E-01[-0.374E-01,-0.140E-01]  d Energy =-0.2565862E-01-0.490E-04
 d Force = 0.2069001E+01[ 0.190E+01, 0.224E+01]  d Ewald  = 0.2068993E+01 0.750E-05


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


    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  =      -175.560723  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.621811 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= 1.995 BETA=-1.002
     LOOP+:  cpu time    3.52: real time    3.53


----------------------------------------- Iteration   44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.30: 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  :  1576
 total energy-change (2. order) : 0.2682985E-01  (-0.1755613E-03)
 number of electron     111.9999973 magnetization 
 augmentation part       25.2078693 magnetization 

 Broyden mixing:
  rms(total) = 0.36365E-02    rms(broyden)= 0.36315E-02
  rms(prec ) = 0.54940E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6528.47839986
  -Hartree energ DENC   =      -950.18763105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04490112
  PAW double counting   =     15281.70357435   -14429.52491645
  entropy T*S    EENTRO =         0.01033462
  eigenvalues    EBANDS =      -258.34310766
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.53391672 eV

  energy without entropy =     -175.54425134  energy(sigma->0) =     -175.53736159


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




----------------------------------------- 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    0.39: 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) :-0.3927343E-03  (-0.4374469E-03)
 number of electron     111.9999973 magnetization 
 augmentation part       25.2087087 magnetization 

 Broyden mixing:
  rms(total) = 0.30288E-02    rms(broyden)= 0.30256E-02
  rms(prec ) = 0.61543E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6194
  0.6194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6528.47839986
  -Hartree energ DENC   =      -950.22204856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04275839
  PAW double counting   =     15282.58132125   -14430.40056217
  entropy T*S    EENTRO =         0.01028710
  eigenvalues    EBANDS =      -258.31327927
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.53430945 eV

  energy without entropy =     -175.54459655  energy(sigma->0) =     -175.53773848


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




----------------------------------------- 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    0.35: 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  :   847
 total energy-change (2. order) : 0.2944687E-04  (-0.9377759E-05)
 number of electron     111.9999973 magnetization 
 augmentation part       25.2087087 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6528.47839986
  -Hartree energ DENC   =      -950.20211973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.04402600
  PAW double counting   =     15282.55516886   -14430.37555519
  entropy T*S    EENTRO =         0.01033958
  eigenvalues    EBANDS =      -258.33081812
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.53428000 eV

  energy without entropy =     -175.54461958  energy(sigma->0) =     -175.53772653


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




 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 -36.6652       2 -36.3876       3 -36.7649       4 -36.4328       5 -33.6525
       6 -34.0261       7 -34.1849       8 -33.7542       9 -34.8987      10 -34.3106
      11 -34.7365      12 -34.9667      13 -38.8859      14 -39.0559      15 -38.3971
      16 -38.3435
 
 
 
 E-fermi :   6.7194     XC(G=0): -12.6544     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7661      2.00000
      2     -24.6523      2.00000
      3     -24.6247      2.00000
      4     -24.4757      2.00000
      5     -24.4118      2.00000
      6     -24.2875      2.00000
      7     -24.2680      2.00000
      8     -24.1847      2.00000
      9     -24.0950      2.00000
     10     -24.0306      2.00000
     11     -23.8878      2.00000
     12     -23.6843      2.00000
     13      -1.3541      2.00000
     14       1.1821      2.00000
     15       1.3493      2.00000
     16       1.5177      2.00000
     17       1.6992      2.00000
     18       1.8091      2.00000
     19       1.8403      2.00000
     20       2.0659      2.00000
     21       2.1780      2.00000
     22       2.3650      2.00000
     23       2.4100      2.00000
     24       2.5743      2.00000
     25       2.6820      2.00000
     26       2.7641      2.00000
     27       2.8298      2.00000
     28       3.0075      2.00000
     29       3.2305      2.00000
     30       3.3034      2.00000
     31       3.4337      2.00000
     32       3.5025      2.00000
     33       3.6864      2.00000
     34       3.7645      2.00000
     35       3.8155      2.00000
     36       3.9468      2.00000
     37       4.1039      2.00000
     38       4.1606      2.00000
     39       4.2449      2.00000
     40       4.3676      2.00000
     41       4.4587      2.00000
     42       4.5778      2.00000
     43       4.7253      2.00000
     44       4.7420      2.00000
     45       4.9573      2.00000
     46       5.0243      2.00000
     47       5.0867      2.00000
     48       5.2328      2.00000
     49       5.4910      2.00000
     50       5.5336      2.00000
     51       5.7951      2.00000
     52       5.8318      2.00000
     53       5.9084      2.00000
     54       5.9564      2.00000
     55       6.0678      2.00000
     56       6.3355      2.00000
     57       6.7827      0.05699
     58       6.8471     -0.05689
     59       6.9876     -0.00010
     60       7.3315     -0.00000
     61       7.3829     -0.00000
     62       7.4085     -0.00000
     63       7.6291     -0.00000
     64       7.7355     -0.00000
     65       7.8621     -0.00000
     66       7.9921     -0.00000
     67       8.1122     -0.00000
     68       8.1319     -0.00000
     69       8.2369     -0.00000
     70       8.4073     -0.00000
     71       8.5058     -0.00000
     72       8.6602     -0.00000
     73       8.7709     -0.00000
     74       8.9120     -0.00000
     75       8.9447     -0.00000
     76       9.2389      0.00000
     77       9.3216      0.00000
     78       9.4195      0.00000
     79       9.5279      0.00000
     80       9.6671      0.00000
     81       9.7871      0.00000
     82       9.9304      0.00000
     83      10.0828      0.00000
     84      10.1052      0.00000
     85      10.1127      0.00000
     86      10.1698      0.00000
     87      10.3857      0.00000
     88      10.4560      0.00000
     89      10.6356      0.00000
     90      10.7474      0.00000
     91      10.8194      0.00000
     92      11.0556      0.00000
     93      11.1427      0.00000
     94      11.3369      0.00000
     95      11.3498      0.00000
     96      11.3663      0.00000
     97      11.4809      0.00000
     98      11.5244      0.00000
     99      11.8518      0.00000
    100      12.0206      0.00000
    101      12.1953      0.00000
    102      12.3773      0.00000
    103      12.5204      0.00000
    104      12.9716      0.00000
    105      13.6235      0.00000
    106      14.7625      0.00000
    107      15.0778      0.00000
    108      16.0980      0.00000
    109      16.1888      0.00000
    110      16.5335      0.00000
    111      16.7642      0.00000
    112      16.9431      0.00000
    113      16.9846      0.00000
    114      17.5259      0.00000
    115      17.6470      0.00000
    116      17.7899      0.00000
    117      18.1899      0.00000
    118      18.5780      0.00000
    119      18.7228      0.00000
    120      18.9647      0.00000
    121      19.2095      0.00000
    122      19.3994      0.00000
    123      19.6404      0.00000
    124      19.9398      0.00000
    125      20.0416      0.00000
    126      20.1277      0.00000
    127      20.2569      0.00000
    128      20.3065      0.00000
    129      20.6094      0.00000
    130      20.6905      0.00000
    131      20.8020      0.00000
    132      20.9694      0.00000
    133      21.1721      0.00000
    134      21.5036      0.00000
    135      21.7113      0.00000
    136      21.9944      0.00000
    137      22.1403      0.00000
    138      22.2275      0.00000
    139      22.4567      0.00000
    140      22.5894      0.00000
    141      22.8522      0.00000
    142      23.0673      0.00000
    143      23.2251      0.00000
    144      23.2414      0.00000
    145      23.5997      0.00000
    146      23.7566      0.00000
    147      23.9232      0.00000
    148      24.0100      0.00000
    149      24.2204      0.00000
    150      24.4067      0.00000
    151      24.5064      0.00000
    152      24.7525      0.00000
    153      24.9927      0.00000
    154      25.2461      0.00000
    155      25.3776      0.00000
    156      25.4777      0.00000
    157      25.7093      0.00000
    158      25.8416      0.00000
    159      25.8830      0.00000
    160      26.1417      0.00000
    161      26.3801      0.00000
    162      26.7169      0.00000
    163      26.7850      0.00000
    164      26.8834      0.00000
    165      27.0710      0.00000
    166      27.3929      0.00000
    167      27.6479      0.00000
    168      27.8198      0.00000
    169      28.0523      0.00000
    170      28.2146      0.00000
    171      28.3136      0.00000
    172      28.4368      0.00000
    173      28.8156      0.00000
    174      29.0838      0.00000
    175      29.2836      0.00000
    176      29.3697      0.00000
    177      29.4747      0.00000
    178      29.8149      0.00000
    179      29.9846      0.00000
    180      30.3134      0.00000
    181      30.4161      0.00000
    182      30.6136      0.00000
    183      30.8877      0.00000
    184      31.0958      0.00000
    185      31.1490      0.00000
    186      31.3563      0.00000
    187      31.6140      0.00000
    188      31.7412      0.00000
    189      32.0385      0.00000
    190      32.2339      0.00000
    191      32.3584      0.00000
    192      32.5297      0.00000
    193      32.7647      0.00000
    194      33.0739      0.00000
    195      33.0793      0.00000
    196      33.1273      0.00000
    197      33.4134      0.00000
    198      33.6269      0.00000
    199      33.6973      0.00000
    200      33.7424      0.00000
    201      33.8703      0.00000
    202      34.0116      0.00000
    203      34.0570      0.00000
    204      34.1127      0.00000
    205      34.2599      0.00000
    206      34.4333      0.00000
    207      34.5051      0.00000
    208      34.5553      0.00000
    209      34.6499      0.00000
    210      34.7119      0.00000
    211      34.9397      0.00000
    212      35.1972      0.00000
    213      35.2971      0.00000
    214      35.6136      0.00000
    215      35.6991      0.00000
    216      35.8087      0.00000
    217      35.9755      0.00000
    218      36.1796      0.00000
    219      36.2070      0.00000
    220      36.4010      0.00000
    221      36.4839      0.00000
    222      36.7328      0.00000
    223      36.7925      0.00000
    224      36.9451      0.00000
    225      37.0652      0.00000
    226      37.3445      0.00000
    227      37.4892      0.00000
    228      37.6107      0.00000
    229      37.9102      0.00000
    230      37.9798      0.00000
    231      38.2307      0.00000
    232      38.2928      0.00000
    233      38.4548      0.00000
    234      38.5215      0.00000
    235      38.5782      0.00000
    236      38.7460      0.00000
    237      38.9694      0.00000
    238      39.1127      0.00000
    239      39.2381      0.00000
    240      39.3771      0.00000
    241      39.5085      0.00000
    242      39.5982      0.00000
    243      39.6811      0.00000
    244      39.8578      0.00000
    245      40.0233      0.00000
    246      40.0681      0.00000
    247      40.1536      0.00000
    248      40.3396      0.00000
    249      40.4933      0.00000
    250      40.5909      0.00000
    251      40.8000      0.00000
    252      40.9986      0.00000
    253      41.0560      0.00000
    254      41.1311      0.00000
    255      41.2375      0.00000
    256      41.3002      0.00000
    257      41.4497      0.00000
    258      41.4694      0.00000
    259      41.5581      0.00000
    260      41.5838      0.00000
    261      41.6131      0.00000
    262      41.6310      0.00000
    263      41.6731      0.00000
    264      41.7276      0.00000
    265      41.8161      0.00000
    266      41.8692      0.00000
    267      41.9033      0.00000
    268      41.9205      0.00000
    269      41.9812      0.00000
    270      41.9963      0.00000
    271      42.0028      0.00000
    272      42.0635      0.00000
    273      42.1114      0.00000
    274      42.1137      0.00000
    275      42.1165      0.00000
    276      42.1424      0.00000
    277      42.1592      0.00000
    278      42.1762      0.00000
    279      42.2031      0.00000
    280      42.2312      0.00000
    281      42.2400      0.00000
    282      42.2500      0.00000
    283      42.2865      0.00000
    284      42.3911      0.00000
    285      42.4679      0.00000
    286      42.4941      0.00000
    287      42.5565      0.00000
    288      42.6583      0.00000
    289      42.7098      0.00000
    290      42.7659      0.00000
    291      42.8353      0.00000
    292      43.0295      0.00000
    293      43.1266      0.00000
    294      43.2649      0.00000
    295      43.3137      0.00000
    296      43.4951      0.00000
    297      43.6514      0.00000
    298      44.0135      0.00000
    299      44.0811      0.00000
    300      44.2907      0.00000
    301      44.4758      0.00000
    302      44.7463      0.00000
    303      44.8030      0.00000
    304      44.8897      0.00000
    305      45.0662      0.00000
    306      45.2955      0.00000
    307      45.3627      0.00000
    308      45.6146      0.00000
    309      45.7302      0.00000
    310      45.7613      0.00000
    311      45.9681      0.00000
    312      46.0379      0.00000
    313      46.0832      0.00000
    314      46.3054      0.00000
    315      46.4787      0.00000
    316      46.6735      0.00000
    317      46.7868      0.00000
    318      46.8429      0.00000
    319      46.9052      0.00000
    320      46.9814      0.00000
    321      47.1430      0.00000
    322      47.2309      0.00000
    323      47.2799      0.00000
    324      47.4003      0.00000
    325      47.4400      0.00000
    326      47.5024      0.00000
    327      47.5272      0.00000
    328      47.5528      0.00000
    329      47.6513      0.00000
    330      47.7024      0.00000
    331      47.8666      0.00000
    332      47.9278      0.00000
    333      48.0244      0.00000
    334      48.0613      0.00000
    335      48.2099      0.00000
    336      48.2462      0.00000
    337      48.3623      0.00000
    338      48.4801      0.00000
    339      48.5557      0.00000
    340      48.6780      0.00000
    341      48.8579      0.00000
    342      49.0886      0.00000
    343      49.2143      0.00000
    344      49.3881      0.00000
    345      49.5821      0.00000
    346      49.7101      0.00000
    347      49.7754      0.00000
    348      49.9884      0.00000
    349      50.2387      0.00000
    350      50.2678      0.00000
    351      50.5141      0.00000
    352      50.7229      0.00000
    353      50.7797      0.00000
    354      50.9384      0.00000
    355      51.1175      0.00000
    356      51.2623      0.00000
    357      51.4515      0.00000
    358      51.5516      0.00000
    359      51.6586      0.00000
    360      51.8998      0.00000
    361      52.1467      0.00000
    362      52.2724      0.00000
    363      52.3218      0.00000
    364      52.3422      0.00000
    365      52.5049      0.00000
    366      52.6662      0.00000
    367      52.8238      0.00000
    368      53.0820      0.00000
    369      53.3274      0.00000
    370      53.3911      0.00000
    371      53.5574      0.00000
    372      53.6356      0.00000
    373      53.8109      0.00000
    374      53.8703      0.00000
    375      54.0326      0.00000
    376      54.1780      0.00000
    377      54.1930      0.00000
    378      54.3158      0.00000
    379      54.4888      0.00000
    380      54.6832      0.00000
    381      54.7135      0.00000
    382      54.8797      0.00000
    383      54.9542      0.00000
    384      55.0724      0.00000
    385      55.2638      0.00000
    386      55.4254      0.00000
    387      55.5878      0.00000
    388      55.6285      0.00000
    389      55.8003      0.00000
    390      55.9585      0.00000
    391      56.2284      0.00000
    392      56.2394      0.00000
    393      56.4197      0.00000
    394      56.6361      0.00000
    395      56.6613      0.00000
    396      56.9457      0.00000
    397      56.9623      0.00000
    398      57.1191      0.00000
    399      57.2613      0.00000
    400      57.2873      0.00000
    401      57.3291      0.00000
    402      57.4688      0.00000
    403      57.4946      0.00000
    404      57.7243      0.00000
    405      57.9706      0.00000
    406      58.0361      0.00000
    407      58.0536      0.00000
    408      58.1238      0.00000
    409      58.4650      0.00000
    410      58.5820      0.00000
    411      58.7723      0.00000
    412      58.8213      0.00000
    413      58.8843      0.00000
    414      59.1526      0.00000
    415      59.3452      0.00000
    416      59.5336      0.00000
    417      59.6555      0.00000
    418      59.7761      0.00000
    419      60.0208      0.00000
    420      60.0958      0.00000
    421      60.1770      0.00000
    422      60.3170      0.00000
    423      60.4413      0.00000
    424      60.6002      0.00000
    425      60.7491      0.00000
    426      60.8530      0.00000
    427      61.0056      0.00000
    428      61.0760      0.00000
    429      61.2369      0.00000
    430      61.3536      0.00000
    431      61.4854      0.00000
    432      61.5240      0.00000
    433      61.5918      0.00000
    434      61.8124      0.00000
    435      61.8980      0.00000
    436      62.1516      0.00000
    437      62.2699      0.00000
    438      62.4283      0.00000
    439      62.5191      0.00000
    440      62.7211      0.00000
    441      62.8410      0.00000
    442      62.9299      0.00000
    443      63.0128      0.00000
    444      63.1407      0.00000
    445      63.3940      0.00000
    446      63.6088      0.00000
    447      63.6882      0.00000
    448      63.8363      0.00000
    449      63.9634      0.00000
    450      63.9863      0.00000
    451      64.0881      0.00000
    452      64.2083      0.00000
    453      64.3077      0.00000
    454      64.4401      0.00000
    455      64.5874      0.00000
    456      64.7056      0.00000
    457      64.7725      0.00000
    458      64.9509      0.00000
    459      65.0550      0.00000
    460      65.1593      0.00000
    461      65.2299      0.00000
    462      65.2784      0.00000
    463      65.4735      0.00000
    464      65.5644      0.00000
    465      65.7420      0.00000
    466      65.7625      0.00000
    467      65.9708      0.00000
    468      66.0998      0.00000
    469      66.4445      0.00000
    470      66.5845      0.00000
    471      66.6792      0.00000
    472      66.7743      0.00000
    473      67.1254      0.00000
    474      67.3626      0.00000
    475      67.4718      0.00000
    476      67.5605      0.00000
    477      67.7371      0.00000
    478      68.1010      0.00000
    479      68.1317      0.00000
    480      68.4061      0.00000
    481      68.4291      0.00000
    482      69.0263      0.00000
    483      69.1773      0.00000
    484      69.2811      0.00000
    485      69.4623      0.00000
    486      69.5962      0.00000
    487      69.7577      0.00000
    488      70.0680      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   0.024   0.025  -0.027  -0.006  -7.491   0.023   0.024
  0.024  -7.239  -0.009  -0.025   0.015   0.023  -7.464  -0.009
  0.025  -0.009  -7.260   0.003   0.010   0.024  -0.009  -7.485
 -0.027  -0.025   0.003  -7.271   0.017  -0.027  -0.025   0.003
 -0.006   0.015   0.010   0.017  -7.263  -0.006   0.015   0.010
 -7.491   0.023   0.024  -0.027  -0.006  -7.705   0.023   0.024
  0.023  -7.464  -0.009  -0.025   0.015   0.023  -7.679  -0.009
  0.024  -0.009  -7.485   0.003   0.010   0.024  -0.009  -7.699
 -0.027  -0.025   0.003  -7.496   0.017  -0.027  -0.024   0.002
 -0.006   0.015   0.010   0.017  -7.488  -0.006   0.015   0.010
  0.019   0.014  -0.005  -0.017   0.011   0.019   0.014  -0.005
  0.038   0.028  -0.010  -0.034   0.022   0.038   0.028  -0.010
  0.040  -0.018  -0.010  -0.004  -0.011   0.040  -0.018  -0.010
 -0.004   0.016  -0.020   0.041  -0.001  -0.004   0.016  -0.021
  0.021  -0.004  -0.024  -0.020   0.042   0.021  -0.004  -0.024
  0.054  -0.025  -0.014  -0.005  -0.017   0.055  -0.025  -0.014
 -0.005   0.023  -0.028   0.055  -0.001  -0.005   0.023  -0.028
  0.030  -0.005  -0.032  -0.028   0.057   0.030  -0.005  -0.032
 total augmentation occupancy for first ion, spin component:           1
  2.250  -0.238  -0.199   0.004  -0.210  -3.291   0.314   0.269   0.012   0.203  -0.179  -0.015  -0.083   0.006  -0.062  -0.001
 -0.238   1.569  -0.014   0.235   0.184   0.306  -2.513   0.036  -0.322  -0.218   0.266  -0.014   0.042  -0.044   0.010   0.000
 -0.199  -0.014   1.762  -0.276   0.007   0.280   0.030  -2.543   0.337   0.064   0.068  -0.003   0.007   0.033   0.009   0.000
  0.004   0.235  -0.276   1.960   0.010   0.019  -0.317   0.316  -3.006   0.049   0.114   0.013  -0.008  -0.103   0.049   0.004
 -0.210   0.184   0.007   0.010   1.861   0.206  -0.214   0.067   0.061  -2.913  -0.037  -0.015  -0.017  -0.004  -0.035   0.003
 -3.291   0.306   0.280   0.019   0.206   5.191  -0.252  -0.367  -0.219  -0.223   0.184   0.037   0.129  -0.013   0.061   0.004
  0.314  -2.513   0.030  -0.317  -0.214  -0.252   4.482  -0.048   0.335   0.197  -0.302   0.037  -0.055   0.085  -0.032  -0.002
  0.269   0.036  -2.543   0.316   0.067  -0.367  -0.048   4.188  -0.421  -0.195  -0.156  -0.002  -0.020  -0.083  -0.039  -0.001
  0.012  -0.322   0.337  -3.006   0.061  -0.219   0.335  -0.421   4.897  -0.168  -0.102  -0.034  -0.020   0.126  -0.033  -0.005
  0.203  -0.218   0.064   0.049  -2.913  -0.223   0.197  -0.195  -0.168   4.931   0.045   0.027  -0.019   0.003   0.073  -0.001
 -0.179   0.266   0.068   0.114  -0.037   0.184  -0.302  -0.156  -0.102   0.045   2.029  -0.084   0.064  -0.032   0.036  -0.002
 -0.015  -0.014  -0.003   0.013  -0.015   0.037   0.037  -0.002  -0.034   0.027  -0.084   0.006   0.001   0.002  -0.002  -0.000
 -0.083   0.042   0.007  -0.008  -0.017   0.129  -0.055  -0.020  -0.020  -0.019   0.064   0.001   0.313  -0.009  -0.016  -0.034
  0.006  -0.044   0.033  -0.103  -0.004  -0.013   0.085  -0.083   0.126   0.003  -0.032   0.002  -0.009   0.252  -0.013   0.001
 -0.062   0.010   0.009   0.049  -0.035   0.061  -0.032  -0.039  -0.033   0.073   0.036  -0.002  -0.016  -0.013   0.325   0.002
 -0.001   0.000   0.000   0.004   0.003   0.004  -0.002  -0.001  -0.005  -0.001  -0.002  -0.000  -0.034   0.001   0.002   0.004
  0.003  -0.001   0.000   0.001   0.002  -0.005  -0.001   0.001   0.005  -0.003   0.001  -0.000   0.001  -0.028   0.001  -0.000
 -0.001   0.003   0.005   0.002  -0.008   0.007  -0.002  -0.008  -0.009   0.015   0.005   0.000   0.003   0.000  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.520E+02 -.215E+02 -.486E+02   -.537E+02 0.210E+02 0.493E+02   -.925E-01 -.149E+01 0.978E+00   -.383E-02 0.454E-03 0.388E-02
   -.657E+02 0.369E+02 -.559E+02   0.655E+02 -.368E+02 0.590E+02   0.149E+01 -.171E+01 0.525E-02   -.207E-02 0.118E-02 -.387E-02
   -.445E+02 -.243E+02 -.126E+02   0.452E+02 0.240E+02 0.124E+02   0.411E+00 0.250E+00 0.883E+00   -.946E-03 0.191E-03 -.134E-02
   0.620E+02 -.574E+02 0.141E+02   -.618E+02 0.575E+02 -.145E+02   0.995E+00 0.124E+01 -.928E+00   0.281E-02 0.877E-03 0.613E-02
   0.168E+02 0.746E+02 -.343E+02   -.189E+02 -.749E+02 0.309E+02   0.312E+00 0.312E+00 0.179E+01   0.823E-02 -.318E-02 0.135E-01
   -.355E+02 -.113E+03 0.786E+02   0.379E+02 0.112E+03 -.785E+02   -.101E+01 0.131E+00 0.311E+00   0.963E-02 0.611E-02 -.160E-01
   -.804E+02 -.129E+02 0.107E+02   0.805E+02 0.143E+02 -.966E+01   0.595E+00 -.179E+00 -.103E+01   -.575E-02 -.478E-03 0.118E-01
   0.106E+03 0.502E+02 0.190E+02   -.106E+03 -.512E+02 -.174E+02   0.551E+00 0.450E+00 -.166E+01   0.472E-02 0.216E-02 0.765E-02
   0.606E+01 0.327E+02 -.298E+02   -.555E+01 -.311E+02 0.307E+02   -.254E-01 0.409E+00 -.809E+00   -.287E-02 0.216E-03 0.670E-02
   -.304E+02 0.395E+02 0.400E+02   0.309E+02 -.391E+02 -.408E+02   0.925E+00 -.130E+01 0.385E+00   0.971E-03 -.182E-02 -.245E-02
   0.635E+02 -.501E+01 -.729E+01   -.635E+02 0.520E+01 0.768E+01   -.168E+01 0.383E+00 -.738E+00   0.176E-02 -.695E-03 -.335E-02
   -.852E+01 -.560E+02 0.350E+02   0.777E+01 0.562E+02 -.353E+02   -.602E+00 0.419E+00 -.191E+00   -.294E-02 -.932E-03 -.796E-02
   -.840E+01 0.663E+02 0.313E+02   0.855E+01 -.663E+02 -.327E+02   -.121E+00 0.421E+00 -.136E+00   -.533E-02 0.136E-02 -.113E-01
   -.136E+02 -.290E+02 -.410E+02   0.137E+02 0.281E+02 0.413E+02   -.557E+00 -.107E+00 0.606E+00   0.516E-02 0.484E-04 0.918E-02
   0.293E+02 0.239E+02 -.921E+01   -.297E+02 -.237E+02 0.108E+02   0.401E+00 0.108E+01 -.466E+00   0.670E-02 -.274E-03 -.854E-02
   -.486E+02 -.581E+01 0.105E+02   0.495E+02 0.420E+01 -.132E+02   -.212E+01 0.364E+00 0.389E+00   -.403E-02 -.102E-02 0.106E-01
 -----------------------------------------------------------------------------------------------
   0.505E+00 -.686E+00 0.601E+00   -.142E-13 -.178E-13 -.355E-14   -.516E+00 0.680E+00 -.617E+00   0.122E-01 0.420E-02 0.147E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.31243      2.39150      0.93418        -1.778801     -2.004300      1.760298
      5.01377      5.20413      1.83433         1.300418     -1.606550      3.071989
      5.33567      1.79391      1.65492         1.064394     -0.004284      0.675072
      1.69152      4.14399      5.41961         1.251570      1.372995     -1.370303
      3.51602      6.26240      0.14230        -1.785716      0.078314     -1.608038
      3.38409      3.11549      3.51496         1.472115     -0.200162      0.433124
      5.35580      1.41468      5.06734         0.664757      1.188710      0.059935
      2.00935      1.25766      4.79430         0.540620     -0.609785     -0.082046
      0.52029      6.22286      0.10833         0.480098      1.941023      0.085842
      4.14537      5.59248      4.25203         1.461192     -0.814137     -0.410966
      2.01063      4.76454      2.10019        -1.689377      0.572161     -0.351742
      0.02694      3.40078      3.57459        -1.355147      0.588107     -0.500192
      0.25581      0.22088      3.07849         0.029867      0.508303     -1.511096
      3.49468      3.11917      0.19560        -0.394328     -1.023548      0.933625
      2.97182      0.74474      2.32335         0.042378      1.250511      1.085189
      5.68346      4.12175      6.31343        -1.303382     -1.238870     -2.272489
 -----------------------------------------------------------------------------------
    total drift:                                0.000657     -0.001513     -0.001799


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.53428000 eV

  energy  without entropy=     -175.54461958  energy(sigma->0) =     -175.53772653
 
 d Force =-0.2648873E-01[-0.381E-01,-0.149E-01]  d Energy =-0.2644324E-01-0.455E-04
 d Force = 0.2016076E+01[ 0.185E+01, 0.218E+01]  d Ewald  = 0.2016083E+01-0.619E-05


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


    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  =      -175.534280  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.595368 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=-1.002
     LOOP+:  cpu time    3.45: real time    3.47


----------------------------------------- Iteration   45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.38: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.43

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.2742170E-01  (-0.3125298E-03)
 number of electron     111.9999962 magnetization 
 augmentation part       25.2086271 magnetization 

 Broyden mixing:
  rms(total) = 0.42943E-02    rms(broyden)= 0.42886E-02
  rms(prec ) = 0.51447E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6530.43576188
  -Hartree energ DENC   =      -948.17541166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03866651
  PAW double counting   =     15283.64509283   -14431.45254868
  entropy T*S    EENTRO =         0.01078161
  eigenvalues    EBANDS =      -258.39150391
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.50688775 eV

  energy without entropy =     -175.51766936  energy(sigma->0) =     -175.51048162


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




----------------------------------------- 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    0.71: real time    0.71

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5283014E-03  (-0.5728356E-03)
 number of electron     111.9999962 magnetization 
 augmentation part       25.2091418 magnetization 

 Broyden mixing:
  rms(total) = 0.28854E-02    rms(broyden)= 0.28825E-02
  rms(prec ) = 0.42855E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0025
  1.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6530.43576188
  -Hartree energ DENC   =      -948.17432538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03852763
  PAW double counting   =     15284.47310500   -14432.28015308
  entropy T*S    EENTRO =         0.01074615
  eigenvalues    EBANDS =      -258.39362969
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.50741605 eV

  energy without entropy =     -175.51816220  energy(sigma->0) =     -175.51099810


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




----------------------------------------- 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    0.66: real time    0.66

 eigenvalue-minimisations  :   859
 total energy-change (2. order) : 0.2099218E-04  (-0.1273627E-04)
 number of electron     111.9999962 magnetization 
 augmentation part       25.2091418 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6530.43576188
  -Hartree energ DENC   =      -948.17182881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03882604
  PAW double counting   =     15284.65104338   -14432.45833273
  entropy T*S    EENTRO =         0.01077993
  eigenvalues    EBANDS =      -258.39559938
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.50739506 eV

  energy without entropy =     -175.51817499  energy(sigma->0) =     -175.51098837


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




 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 -36.6666       2 -36.3777       3 -36.7780       4 -36.4290       5 -33.6576
       6 -34.0166       7 -34.1964       8 -33.7514       9 -34.9044      10 -34.3273
      11 -34.7258      12 -34.9606      13 -38.8787      14 -39.0630      15 -38.3926
      16 -38.3465
 
 
 
 E-fermi :   6.7183     XC(G=0): -12.6543     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7759      2.00000
      2     -24.6545      2.00000
      3     -24.6284      2.00000
      4     -24.4743      2.00000
      5     -24.4151      2.00000
      6     -24.2749      2.00000
      7     -24.2665      2.00000
      8     -24.1869      2.00000
      9     -24.0946      2.00000
     10     -24.0406      2.00000
     11     -23.8828      2.00000
     12     -23.6880      2.00000
     13      -1.3548      2.00000
     14       1.1826      2.00000
     15       1.3502      2.00000
     16       1.5147      2.00000
     17       1.7010      2.00000
     18       1.8088      2.00000
     19       1.8388      2.00000
     20       2.0617      2.00000
     21       2.1786      2.00000
     22       2.3625      2.00000
     23       2.4107      2.00000
     24       2.5681      2.00000
     25       2.6823      2.00000
     26       2.7705      2.00000
     27       2.8268      2.00000
     28       3.0059      2.00000
     29       3.2273      2.00000
     30       3.3129      2.00000
     31       3.4310      2.00000
     32       3.5063      2.00000
     33       3.6906      2.00000
     34       3.7661      2.00000
     35       3.8111      2.00000
     36       3.9381      2.00000
     37       4.1087      2.00000
     38       4.1536      2.00000
     39       4.2402      2.00000
     40       4.3626      2.00000
     41       4.4550      2.00000
     42       4.5817      2.00000
     43       4.7127      2.00000
     44       4.7512      2.00000
     45       4.9596      2.00000
     46       5.0273      2.00000
     47       5.0837      2.00000
     48       5.2502      2.00000
     49       5.4941      2.00000
     50       5.5256      2.00000
     51       5.7915      2.00000
     52       5.8264      2.00000
     53       5.9081      2.00000
     54       5.9669      2.00000
     55       6.0683      2.00000
     56       6.3272      2.00000
     57       6.7807      0.06389
     58       6.8388     -0.06367
     59       6.9742     -0.00022
     60       7.3176     -0.00000
     61       7.3768     -0.00000
     62       7.4064     -0.00000
     63       7.6330     -0.00000
     64       7.7303     -0.00000
     65       7.8683     -0.00000
     66       7.9850     -0.00000
     67       8.1274     -0.00000
     68       8.1366     -0.00000
     69       8.2258     -0.00000
     70       8.4030     -0.00000
     71       8.5115     -0.00000
     72       8.6610     -0.00000
     73       8.7817     -0.00000
     74       8.9215     -0.00000
     75       8.9485     -0.00000
     76       9.2368      0.00000
     77       9.3229      0.00000
     78       9.4123      0.00000
     79       9.5358      0.00000
     80       9.6522      0.00000
     81       9.7840      0.00000
     82       9.9395      0.00000
     83      10.0881      0.00000
     84      10.0981      0.00000
     85      10.1165      0.00000
     86      10.1611      0.00000
     87      10.3817      0.00000
     88      10.4562      0.00000
     89      10.6401      0.00000
     90      10.7562      0.00000
     91      10.8344      0.00000
     92      11.0551      0.00000
     93      11.1467      0.00000
     94      11.3284      0.00000
     95      11.3587      0.00000
     96      11.3743      0.00000
     97      11.4750      0.00000
     98      11.5242      0.00000
     99      11.8478      0.00000
    100      12.0166      0.00000
    101      12.2001      0.00000
    102      12.3851      0.00000
    103      12.5210      0.00000
    104      12.9599      0.00000
    105      13.6173      0.00000
    106      14.7945      0.00000
    107      15.0718      0.00000
    108      16.1061      0.00000
    109      16.1775      0.00000
    110      16.5296      0.00000
    111      16.7520      0.00000
    112      16.9639      0.00000
    113      16.9818      0.00000
    114      17.5279      0.00000
    115      17.6565      0.00000
    116      17.7800      0.00000
    117      18.1938      0.00000
    118      18.5629      0.00000
    119      18.7169      0.00000
    120      18.9672      0.00000
    121      19.2153      0.00000
    122      19.3702      0.00000
    123      19.6452      0.00000
    124      19.9324      0.00000
    125      20.0496      0.00000
    126      20.1206      0.00000
    127      20.2650      0.00000
    128      20.2950      0.00000
    129      20.6174      0.00000
    130      20.6708      0.00000
    131      20.8075      0.00000
    132      20.9720      0.00000
    133      21.1676      0.00000
    134      21.4899      0.00000
    135      21.7006      0.00000
    136      21.9873      0.00000
    137      22.1410      0.00000
    138      22.2285      0.00000
    139      22.4784      0.00000
    140      22.5864      0.00000
    141      22.8499      0.00000
    142      23.0718      0.00000
    143      23.2209      0.00000
    144      23.2327      0.00000
    145      23.5984      0.00000
    146      23.7494      0.00000
    147      23.9247      0.00000
    148      24.0016      0.00000
    149      24.2431      0.00000
    150      24.4038      0.00000
    151      24.5159      0.00000
    152      24.7599      0.00000
    153      24.9871      0.00000
    154      25.2582      0.00000
    155      25.3919      0.00000
    156      25.4962      0.00000
    157      25.7171      0.00000
    158      25.8442      0.00000
    159      25.8701      0.00000
    160      26.1509      0.00000
    161      26.3954      0.00000
    162      26.7041      0.00000
    163      26.7754      0.00000
    164      26.8784      0.00000
    165      27.0629      0.00000
    166      27.3777      0.00000
    167      27.6366      0.00000
    168      27.8167      0.00000
    169      28.0262      0.00000
    170      28.2219      0.00000
    171      28.3092      0.00000
    172      28.4435      0.00000
    173      28.8102      0.00000
    174      29.0851      0.00000
    175      29.2921      0.00000
    176      29.3841      0.00000
    177      29.4667      0.00000
    178      29.8339      0.00000
    179      30.0080      0.00000
    180      30.3287      0.00000
    181      30.4146      0.00000
    182      30.6111      0.00000
    183      30.9021      0.00000
    184      31.1142      0.00000
    185      31.1518      0.00000
    186      31.3623      0.00000
    187      31.6019      0.00000
    188      31.7555      0.00000
    189      32.0527      0.00000
    190      32.2345      0.00000
    191      32.3302      0.00000
    192      32.5180      0.00000
    193      32.7519      0.00000
    194      33.0713      0.00000
    195      33.0861      0.00000
    196      33.1597      0.00000
    197      33.4009      0.00000
    198      33.6217      0.00000
    199      33.6953      0.00000
    200      33.7370      0.00000
    201      33.8513      0.00000
    202      34.0062      0.00000
    203      34.0523      0.00000
    204      34.1036      0.00000
    205      34.2513      0.00000
    206      34.4384      0.00000
    207      34.5153      0.00000
    208      34.5551      0.00000
    209      34.6507      0.00000
    210      34.7205      0.00000
    211      34.9274      0.00000
    212      35.2010      0.00000
    213      35.3089      0.00000
    214      35.5978      0.00000
    215      35.6750      0.00000
    216      35.8025      0.00000
    217      35.9721      0.00000
    218      36.1865      0.00000
    219      36.2214      0.00000
    220      36.3896      0.00000
    221      36.4996      0.00000
    222      36.7193      0.00000
    223      36.8050      0.00000
    224      36.9359      0.00000
    225      37.0812      0.00000
    226      37.3372      0.00000
    227      37.4924      0.00000
    228      37.6162      0.00000
    229      37.8983      0.00000
    230      37.9781      0.00000
    231      38.2390      0.00000
    232      38.2818      0.00000
    233      38.4415      0.00000
    234      38.5156      0.00000
    235      38.5797      0.00000
    236      38.7569      0.00000
    237      38.9779      0.00000
    238      39.1149      0.00000
    239      39.2409      0.00000
    240      39.3788      0.00000
    241      39.4988      0.00000
    242      39.6060      0.00000
    243      39.6821      0.00000
    244      39.8677      0.00000
    245      40.0224      0.00000
    246      40.0649      0.00000
    247      40.1374      0.00000
    248      40.3710      0.00000
    249      40.4930      0.00000
    250      40.5936      0.00000
    251      40.7874      0.00000
    252      40.9760      0.00000
    253      41.0447      0.00000
    254      41.1337      0.00000
    255      41.2282      0.00000
    256      41.3026      0.00000
    257      41.4491      0.00000
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    260      41.5884      0.00000
    261      41.6113      0.00000
    262      41.6276      0.00000
    263      41.6732      0.00000
    264      41.7354      0.00000
    265      41.8217      0.00000
    266      41.8695      0.00000
    267      41.9130      0.00000
    268      41.9170      0.00000
    269      41.9830      0.00000
    270      41.9967      0.00000
    271      42.0000      0.00000
    272      42.0606      0.00000
    273      42.1084      0.00000
    274      42.1138      0.00000
    275      42.1187      0.00000
    276      42.1427      0.00000
    277      42.1612      0.00000
    278      42.1746      0.00000
    279      42.2021      0.00000
    280      42.2367      0.00000
    281      42.2398      0.00000
    282      42.2562      0.00000
    283      42.2905      0.00000
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    285      42.4649      0.00000
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    287      42.5477      0.00000
    288      42.6522      0.00000
    289      42.7050      0.00000
    290      42.7678      0.00000
    291      42.8477      0.00000
    292      43.0370      0.00000
    293      43.1252      0.00000
    294      43.2474      0.00000
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    299      44.0765      0.00000
    300      44.3161      0.00000
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    306      45.2722      0.00000
    307      45.3701      0.00000
    308      45.6364      0.00000
    309      45.7207      0.00000
    310      45.7552      0.00000
    311      45.9614      0.00000
    312      46.0288      0.00000
    313      46.0822      0.00000
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    315      46.4901      0.00000
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    318      46.8503      0.00000
    319      46.9193      0.00000
    320      46.9941      0.00000
    321      47.1445      0.00000
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    330      47.6989      0.00000
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    333      48.0254      0.00000
    334      48.0698      0.00000
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    336      48.2446      0.00000
    337      48.3725      0.00000
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    339      48.5577      0.00000
    340      48.6850      0.00000
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    463      65.4668      0.00000
    464      65.5675      0.00000
    465      65.7430      0.00000
    466      65.7758      0.00000
    467      65.9533      0.00000
    468      66.1014      0.00000
    469      66.4337      0.00000
    470      66.5717      0.00000
    471      66.6911      0.00000
    472      66.7701      0.00000
    473      67.1197      0.00000
    474      67.3544      0.00000
    475      67.4807      0.00000
    476      67.5771      0.00000
    477      67.7582      0.00000
    478      68.0940      0.00000
    479      68.1312      0.00000
    480      68.4017      0.00000
    481      68.4425      0.00000
    482      69.0377      0.00000
    483      69.1908      0.00000
    484      69.3377      0.00000
    485      69.4810      0.00000
    486      69.6120      0.00000
    487      69.7391      0.00000
    488      70.0830      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   0.023   0.024  -0.027  -0.006  -7.491   0.023   0.024
  0.023  -7.240  -0.009  -0.024   0.015   0.023  -7.465  -0.009
  0.024  -0.009  -7.261   0.002   0.011   0.024  -0.009  -7.486
 -0.027  -0.024   0.002  -7.272   0.017  -0.027  -0.024   0.002
 -0.006   0.015   0.011   0.017  -7.263  -0.006   0.015   0.010
 -7.491   0.023   0.024  -0.027  -0.006  -7.705   0.023   0.024
  0.023  -7.465  -0.009  -0.024   0.015   0.023  -7.680  -0.009
  0.024  -0.009  -7.486   0.002   0.010   0.024  -0.009  -7.700
 -0.027  -0.024   0.002  -7.497   0.016  -0.027  -0.024   0.002
 -0.006   0.015   0.010   0.016  -7.488  -0.006   0.015   0.010
  0.019   0.014  -0.005  -0.016   0.011   0.019   0.014  -0.005
  0.037   0.028  -0.009  -0.033   0.022   0.038   0.028  -0.010
  0.039  -0.017  -0.009  -0.004  -0.010   0.040  -0.017  -0.009
 -0.004   0.014  -0.019   0.040  -0.001  -0.004   0.014  -0.019
  0.019  -0.004  -0.023  -0.019   0.041   0.019  -0.004  -0.024
  0.054  -0.023  -0.013  -0.005  -0.015   0.054  -0.023  -0.013
 -0.005   0.020  -0.026   0.054  -0.001  -0.005   0.020  -0.026
  0.027  -0.005  -0.032  -0.026   0.056   0.028  -0.005  -0.032
 total augmentation occupancy for first ion, spin component:           1
  2.239  -0.230  -0.196   0.008  -0.208  -3.278   0.303   0.265   0.008   0.198  -0.180  -0.014  -0.080   0.006  -0.060  -0.001
 -0.230   1.573  -0.016   0.239   0.190   0.295  -2.515   0.038  -0.327  -0.225   0.269  -0.014   0.040  -0.043   0.009   0.000
 -0.196  -0.016   1.751  -0.265  -0.002   0.275   0.033  -2.530   0.321   0.072   0.069  -0.003   0.006   0.030   0.007   0.000
  0.008   0.239  -0.265   1.945   0.020   0.015  -0.321   0.301  -2.984   0.034   0.102   0.013  -0.008  -0.102   0.047   0.005
 -0.208   0.190  -0.002   0.020   1.862   0.201  -0.221   0.076   0.046  -2.913  -0.035  -0.014  -0.019  -0.005  -0.036   0.003
 -3.278   0.295   0.275   0.015   0.201   5.178  -0.237  -0.361  -0.215  -0.216   0.184   0.036   0.126  -0.013   0.059   0.004
  0.303  -2.515   0.033  -0.321  -0.221  -0.237   4.480  -0.052   0.340   0.203  -0.305   0.038  -0.051   0.082  -0.032  -0.001
  0.265   0.038  -2.530   0.301   0.076  -0.361  -0.052   4.170  -0.401  -0.200  -0.161  -0.001  -0.019  -0.079  -0.038  -0.001
  0.008  -0.327   0.321  -2.984   0.046  -0.215   0.340  -0.401   4.869  -0.149  -0.089  -0.033  -0.021   0.125  -0.029  -0.005
  0.198  -0.225   0.072   0.034  -2.913  -0.216   0.203  -0.200  -0.149   4.931   0.043   0.026  -0.015   0.004   0.073  -0.000
 -0.180   0.269   0.069   0.102  -0.035   0.184  -0.305  -0.161  -0.089   0.043   2.027  -0.084   0.063  -0.029   0.036  -0.003
 -0.014  -0.014  -0.003   0.013  -0.014   0.036   0.038  -0.001  -0.033   0.026  -0.084   0.006   0.001   0.001  -0.002  -0.000
 -0.080   0.040   0.006  -0.008  -0.019   0.126  -0.051  -0.019  -0.021  -0.015   0.063   0.001   0.313  -0.010  -0.016  -0.034
  0.006  -0.043   0.030  -0.102  -0.005  -0.013   0.082  -0.079   0.125   0.004  -0.029   0.001  -0.010   0.252  -0.012   0.001
 -0.060   0.009   0.007   0.047  -0.036   0.059  -0.032  -0.038  -0.029   0.073   0.036  -0.002  -0.016  -0.012   0.324   0.002
 -0.001   0.000   0.000   0.005   0.003   0.004  -0.001  -0.001  -0.005  -0.000  -0.003  -0.000  -0.034   0.001   0.002   0.004
  0.003  -0.000   0.000   0.001   0.002  -0.005  -0.002   0.001   0.004  -0.003   0.000  -0.000   0.001  -0.028   0.001  -0.000
 -0.001   0.003   0.004   0.001  -0.008   0.006  -0.002  -0.007  -0.009   0.014   0.005   0.000   0.003   0.000  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.517E+02 -.218E+02 -.463E+02   -.533E+02 0.214E+02 0.471E+02   -.152E+00 -.145E+01 0.899E+00   0.198E-02 0.528E-02 -.954E-03
   -.654E+02 0.376E+02 -.568E+02   0.652E+02 -.375E+02 0.599E+02   0.142E+01 -.181E+01 0.480E-01   -.679E-02 -.139E-02 -.207E-02
   -.444E+02 -.248E+02 -.131E+02   0.451E+02 0.245E+02 0.129E+02   0.428E+00 0.330E+00 0.973E+00   -.499E-02 0.282E-02 0.161E-02
   0.607E+02 -.576E+02 0.126E+02   -.603E+02 0.577E+02 -.129E+02   0.937E+00 0.121E+01 -.874E+00   0.628E-02 -.775E-04 0.505E-03
   0.170E+02 0.721E+02 -.299E+02   -.191E+02 -.722E+02 0.263E+02   0.323E+00 0.269E+00 0.185E+01   -.753E-02 -.106E-01 0.753E-02
   -.386E+02 -.114E+03 0.771E+02   0.412E+02 0.114E+03 -.770E+02   -.989E+00 0.104E+00 0.370E+00   -.618E-02 0.135E-01 -.309E-02
   -.754E+02 -.118E+02 0.974E+01   0.752E+02 0.127E+02 -.850E+01   0.649E+00 0.535E-02 -.109E+01   -.990E-02 0.706E-02 0.935E-02
   0.103E+03 0.523E+02 0.133E+02   -.103E+03 -.535E+02 -.113E+02   0.578E+00 0.487E+00 -.182E+01   0.119E-01 0.117E-01 0.210E-02
   0.579E+01 0.326E+02 -.288E+02   -.531E+01 -.311E+02 0.296E+02   0.521E-02 0.397E+00 -.868E+00   0.471E-02 -.588E-02 0.270E-02
   -.306E+02 0.385E+02 0.387E+02   0.312E+02 -.379E+02 -.395E+02   0.101E+01 -.123E+01 0.402E+00   -.770E-02 -.708E-02 -.180E-02
   0.633E+02 -.531E+01 -.667E+01   -.634E+02 0.549E+01 0.706E+01   -.168E+01 0.395E+00 -.699E+00   0.406E-02 -.290E-02 -.257E-03
   -.645E+01 -.567E+02 0.360E+02   0.571E+01 0.569E+02 -.363E+02   -.659E+00 0.396E+00 -.328E+00   0.404E-02 0.210E-02 -.235E-02
   -.676E+01 0.670E+02 0.312E+02   0.685E+01 -.670E+02 -.325E+02   -.188E+00 0.407E+00 -.194E+00   0.697E-03 -.629E-03 -.808E-02
   -.129E+02 -.282E+02 -.389E+02   0.128E+02 0.273E+02 0.391E+02   -.558E+00 -.144E+00 0.512E+00   -.548E-02 0.425E-02 0.238E-02
   0.279E+02 0.253E+02 -.791E+01   -.283E+02 -.252E+02 0.938E+01   0.482E+00 0.102E+01 -.464E+00   0.565E-02 0.293E-02 -.371E-02
   -.483E+02 -.573E+01 0.107E+02   0.492E+02 0.412E+01 -.134E+02   -.212E+01 0.414E+00 0.379E+00   0.301E-02 -.126E-02 0.287E-02
 -----------------------------------------------------------------------------------------------
   0.516E+00 -.816E+00 0.902E+00   -.355E-13 0.453E-13 0.142E-13   -.509E+00 0.795E+00 -.911E+00   -.626E-02 0.198E-01 0.674E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.31265      2.38545      0.93790        -1.770771     -1.884926      1.632562
      5.02188      5.21149      1.83443         1.196845     -1.678679      3.204644
      5.33292      1.78730      1.64770         1.113081      0.070502      0.830684
      1.68797      4.14558      5.41296         1.337733      1.259315     -1.143729
      3.51887      6.25884      0.14863        -1.792810      0.164917     -1.803915
      3.37317      3.11204      3.50721         1.561594     -0.076907      0.456437
      5.36239      1.42263      5.05826         0.531785      1.007794      0.153863
      2.00690      1.26166      4.78416         0.653176     -0.678744      0.201841
      0.52053      6.22528      0.10509         0.488136      1.935460      0.001899
      4.14126      5.58489      4.25295         1.555683     -0.648867     -0.357960
      2.00912      4.76389      2.09603        -1.702670      0.568175     -0.310059
      0.02942      3.40366      3.58118        -1.394846      0.594225     -0.703395
      0.26054      0.22031      3.07790        -0.095046      0.485895     -1.572970
      3.49879      3.12196      0.20179        -0.601785     -1.057073      0.778250
      2.96568      0.74570      2.32599         0.153898      1.126942      0.995617
      5.68453      4.12093      6.32065        -1.233037     -1.189546     -2.366655
 -----------------------------------------------------------------------------------
    total drift:                                0.000965     -0.001518     -0.002886


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.50739506 eV

  energy  without entropy=     -175.51817499  energy(sigma->0) =     -175.51098837
 
 d Force =-0.2695362E-01[-0.385E-01,-0.154E-01]  d Energy =-0.2688495E-01-0.687E-04
 d Force = 0.1957349E+01[ 0.179E+01, 0.212E+01]  d Ewald  = 0.1957362E+01-0.135E-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  =      -175.507395  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.568483 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= 1.996 BETA=-1.002
     LOOP+:  cpu time    3.53: real time    3.55


----------------------------------------- Iteration   46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.30: 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  :  1560
 total energy-change (2. order) : 0.2739792E-01  (-0.3032033E-03)
 number of electron     111.9999967 magnetization 
 augmentation part       25.2097937 magnetization 

 Broyden mixing:
  rms(total) = 0.53815E-02    rms(broyden)= 0.53765E-02
  rms(prec ) = 0.61413E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6532.33107450
  -Hartree energ DENC   =      -946.21953149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03274026
  PAW double counting   =     15289.92540850   -14437.71657071
  entropy T*S    EENTRO =         0.01091765
  eigenvalues    EBANDS =      -258.44755779
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.48001812 eV

  energy without entropy =     -175.49093578  energy(sigma->0) =     -175.48365734


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




----------------------------------------- Iteration   46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.37: 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) :-0.2542770E-02  (-0.4653660E-03)
 number of electron     111.9999967 magnetization 
 augmentation part       25.2100408 magnetization 

 Broyden mixing:
  rms(total) = 0.10419E-01    rms(broyden)= 0.10287E-01
  rms(prec ) = 0.17448E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0070
  0.0070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6532.33107450
  -Hartree energ DENC   =      -946.21424467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03315835
  PAW double counting   =     15288.18560215   -14435.97640859
  entropy T*S    EENTRO =         0.00499681
  eigenvalues    EBANDS =      -258.44940421
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.48256090 eV

  energy without entropy =     -175.48755771  energy(sigma->0) =     -175.48422650


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




----------------------------------------- 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    0.35: real time    0.35
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.66

 eigenvalue-minimisations  :   867
 total energy-change (2. order) : 0.5585607E-05  (-0.1109958E-04)
 number of electron     111.9999967 magnetization 
 augmentation part       25.2100408 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6532.33107450
  -Hartree energ DENC   =      -946.20052653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03365744
  PAW double counting   =     15288.21491727   -14436.00672278
  entropy T*S    EENTRO =         0.00499682
  eigenvalues    EBANDS =      -258.46161860
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.48255531 eV

  energy without entropy =     -175.48755213  energy(sigma->0) =     -175.48422092


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




 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 -36.6662       2 -36.3687       3 -36.7893       4 -36.4317       5 -33.6638
       6 -34.0097       7 -34.2048       8 -33.7488       9 -34.9099      10 -34.3425
      11 -34.7166      12 -34.9531      13 -38.8690      14 -39.0687      15 -38.3887
      16 -38.3488
 
 
 
 E-fermi :   6.3933     XC(G=0): -12.6542     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7870      2.00000
      2     -24.6553      2.00000
      3     -24.6321      2.00000
      4     -24.4744      2.00000
      5     -24.4174      2.00000
      6     -24.2657      2.00000
      7     -24.2636      2.00000
      8     -24.1892      2.00000
      9     -24.0949      2.00000
     10     -24.0501      2.00000
     11     -23.8795      2.00000
     12     -23.6896      2.00000
     13      -1.3554      2.00000
     14       1.1841      2.00000
     15       1.3513      2.00000
     16       1.5115      2.00000
     17       1.7034      2.00000
     18       1.8083      2.00000
     19       1.8378      2.00000
     20       2.0584      2.00000
     21       2.1786      2.00000
     22       2.3600      2.00000
     23       2.4109      2.00000
     24       2.5619      2.00000
     25       2.6827      2.00000
     26       2.7774      2.00000
     27       2.8238      2.00000
     28       3.0038      2.00000
     29       3.2238      2.00000
     30       3.3215      2.00000
     31       3.4281      2.00000
     32       3.5123      2.00000
     33       3.6933      2.00000
     34       3.7690      2.00000
     35       3.8075      2.00000
     36       3.9286      2.00000
     37       4.1134      2.00000
     38       4.1467      2.00000
     39       4.2349      2.00000
     40       4.3567      2.00000
     41       4.4512      2.00000
     42       4.5838      2.00000
     43       4.7005      2.00000
     44       4.7620      2.00000
     45       4.9621      2.00000
     46       5.0299      2.00000
     47       5.0817      2.00000
     48       5.2659      2.00000
     49       5.4927      2.00000
     50       5.5211      2.00000
     51       5.7854      2.00000
     52       5.8228      2.00000
     53       5.9069      2.00000
     54       5.9785      2.00000
     55       6.0683      2.00000
     56       6.3208      2.00000
     57       6.7754     -0.00000
     58       6.8323     -0.00000
     59       6.9617     -0.00000
     60       7.3027     -0.00000
     61       7.3638     -0.00000
     62       7.4108     -0.00000
     63       7.6371     -0.00000
     64       7.7246     -0.00000
     65       7.8733     -0.00000
     66       7.9784     -0.00000
     67       8.1372     -0.00000
     68       8.1456     -0.00000
     69       8.2157     -0.00000
     70       8.4007     -0.00000
     71       8.5185     -0.00000
     72       8.6628     -0.00000
     73       8.7944      0.00000
     74       8.9306      0.00000
     75       8.9520      0.00000
     76       9.2308      0.00000
     77       9.3256      0.00000
     78       9.4057      0.00000
     79       9.5447      0.00000
     80       9.6382      0.00000
     81       9.7813      0.00000
     82       9.9459      0.00000
     83      10.0905      0.00000
     84      10.0950      0.00000
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    488      70.0041      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   0.023   0.024  -0.027  -0.006  -7.490   0.023   0.024
  0.023  -7.240  -0.009  -0.024   0.015   0.023  -7.465  -0.009
  0.024  -0.009  -7.261   0.002   0.011   0.024  -0.009  -7.486
 -0.027  -0.024   0.002  -7.272   0.016  -0.027  -0.024   0.002
 -0.006   0.015   0.011   0.016  -7.263  -0.005   0.015   0.011
 -7.490   0.023   0.024  -0.027  -0.005  -7.705   0.022   0.023
  0.023  -7.465  -0.009  -0.024   0.015   0.022  -7.680  -0.009
  0.024  -0.009  -7.486   0.002   0.011   0.023  -0.009  -7.701
 -0.027  -0.024   0.002  -7.497   0.016  -0.027  -0.024   0.002
 -0.005   0.015   0.011   0.016  -7.487  -0.005   0.015   0.010
  0.018   0.014  -0.004  -0.016   0.011   0.018   0.014  -0.004
  0.037   0.029  -0.009  -0.032   0.022   0.037   0.028  -0.009
  0.039  -0.015  -0.008  -0.004  -0.008   0.039  -0.015  -0.008
 -0.004   0.012  -0.017   0.039  -0.001  -0.004   0.012  -0.018
  0.017  -0.004  -0.023  -0.017   0.040   0.017  -0.004  -0.023
  0.052  -0.021  -0.011  -0.005  -0.012   0.053  -0.021  -0.011
 -0.005   0.017  -0.024   0.053  -0.001  -0.005   0.017  -0.024
  0.024  -0.005  -0.031  -0.023   0.054   0.024  -0.005  -0.031
 total augmentation occupancy for first ion, spin component:           1
  2.230  -0.223  -0.193   0.014  -0.203  -3.265   0.294   0.261   0.004   0.193  -0.184  -0.014  -0.077   0.006  -0.058  -0.001
 -0.223   1.578  -0.018   0.242   0.195   0.284  -2.519   0.041  -0.331  -0.231   0.273  -0.015   0.037  -0.041   0.009   0.000
 -0.193  -0.018   1.739  -0.256  -0.011   0.270   0.036  -2.516   0.305   0.081   0.072  -0.003   0.004   0.027   0.006   0.000
  0.014   0.242  -0.256   1.925   0.034   0.010  -0.325   0.285  -2.961   0.018   0.091   0.013  -0.010  -0.100   0.044   0.005
 -0.203   0.195  -0.011   0.034   1.863   0.195  -0.229   0.085   0.030  -2.914  -0.036  -0.014  -0.021  -0.005  -0.037   0.002
 -3.265   0.284   0.270   0.010   0.195   5.165  -0.224  -0.356  -0.210  -0.209   0.185   0.035   0.124  -0.013   0.056   0.004
  0.294  -2.519   0.036  -0.325  -0.229  -0.224   4.480  -0.057   0.345   0.210  -0.307   0.038  -0.046   0.077  -0.031  -0.001
  0.261   0.041  -2.516   0.285   0.085  -0.356  -0.057   4.151  -0.380  -0.205  -0.166  -0.001  -0.017  -0.074  -0.037  -0.001
  0.004  -0.331   0.305  -2.961   0.030  -0.210   0.345  -0.380   4.841  -0.128  -0.076  -0.033  -0.021   0.124  -0.025  -0.005
  0.193  -0.231   0.081   0.018  -2.914  -0.209   0.210  -0.205  -0.128   4.931   0.042   0.026  -0.011   0.005   0.074   0.000
 -0.184   0.273   0.072   0.091  -0.036   0.185  -0.307  -0.166  -0.076   0.042   2.025  -0.084   0.062  -0.025   0.036  -0.003
 -0.014  -0.015  -0.003   0.013  -0.014   0.035   0.038  -0.001  -0.033   0.026  -0.084   0.006   0.001   0.001  -0.002  -0.000
 -0.077   0.037   0.004  -0.010  -0.021   0.124  -0.046  -0.017  -0.021  -0.011   0.062   0.001   0.313  -0.010  -0.016  -0.034
  0.006  -0.041   0.027  -0.100  -0.005  -0.013   0.077  -0.074   0.124   0.005  -0.025   0.001  -0.010   0.252  -0.010   0.001
 -0.058   0.009   0.006   0.044  -0.037   0.056  -0.031  -0.037  -0.025   0.074   0.036  -0.002  -0.016  -0.010   0.324   0.002
 -0.001   0.000   0.000   0.005   0.002   0.004  -0.001  -0.001  -0.005   0.000  -0.003  -0.000  -0.034   0.001   0.002   0.004
  0.003   0.000   0.000   0.002   0.002  -0.005  -0.002   0.001   0.004  -0.003   0.000  -0.000   0.001  -0.028   0.000  -0.000
 -0.000   0.003   0.004   0.001  -0.007   0.005  -0.002  -0.007  -0.008   0.013   0.004   0.000   0.003   0.000  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.514E+02 -.224E+02 -.439E+02   -.529E+02 0.219E+02 0.446E+02   -.206E+00 -.141E+01 0.808E+00   -.463E-01 0.680E-01 -.222E-01
   -.649E+02 0.383E+02 -.572E+02   0.646E+02 -.381E+02 0.605E+02   0.134E+01 -.191E+01 0.803E-01   0.248E-01 -.466E-01 -.524E-01
   -.441E+02 -.253E+02 -.134E+02   0.448E+02 0.249E+02 0.133E+02   0.447E+00 0.423E+00 0.105E+01   0.393E-01 0.571E-01 -.113E-01
   0.596E+02 -.578E+02 0.110E+02   -.590E+02 0.577E+02 -.111E+02   0.937E+00 0.119E+01 -.818E+00   -.849E-01 0.222E-01 0.313E-01
   0.169E+02 0.700E+02 -.260E+02   -.189E+02 -.698E+02 0.221E+02   0.309E+00 0.255E+00 0.188E+01   -.393E-01 -.163E+00 0.107E+00
   -.416E+02 -.116E+03 0.757E+02   0.442E+02 0.116E+03 -.756E+02   -.995E+00 0.142E-01 0.399E+00   -.429E-01 0.102E+00 -.720E-01
   -.704E+02 -.105E+02 0.856E+01   0.700E+02 0.111E+02 -.717E+01   0.725E+00 0.188E+00 -.115E+01   0.109E+00 0.563E-01 0.310E-01
   0.993E+02 0.542E+02 0.751E+01   -.991E+02 -.555E+02 -.513E+01   0.599E+00 0.505E+00 -.196E+01   -.990E-01 0.238E-01 0.826E-01
   0.565E+01 0.328E+02 -.278E+02   -.523E+01 -.312E+02 0.286E+02   0.102E-01 0.367E+00 -.954E+00   0.189E-01 -.895E-01 0.114E-01
   -.309E+02 0.374E+02 0.375E+02   0.315E+02 -.367E+02 -.382E+02   0.107E+01 -.115E+01 0.425E+00   -.208E-01 -.189E-01 -.147E-01
   0.631E+02 -.554E+01 -.598E+01   -.631E+02 0.571E+01 0.640E+01   -.166E+01 0.426E+00 -.670E+00   -.351E-01 -.134E-01 -.278E-01
   -.458E+01 -.575E+02 0.369E+02   0.380E+01 0.577E+02 -.373E+02   -.711E+00 0.366E+00 -.457E+00   0.455E-01 0.478E-01 -.853E-02
   -.508E+01 0.678E+02 0.310E+02   0.515E+01 -.677E+02 -.323E+02   -.272E+00 0.380E+00 -.223E+00   -.872E-02 -.410E-01 -.356E-01
   -.120E+02 -.274E+02 -.368E+02   0.118E+02 0.265E+02 0.370E+02   -.588E+00 -.172E+00 0.415E+00   -.452E-01 0.600E-01 0.209E-01
   0.263E+02 0.269E+02 -.643E+01   -.267E+02 -.268E+02 0.781E+01   0.607E+00 0.946E+00 -.447E+00   0.191E-01 -.309E-01 -.422E-01
   -.482E+02 -.584E+01 0.106E+02   0.490E+02 0.421E+01 -.135E+02   -.212E+01 0.491E+00 0.403E+00   0.106E+00 0.191E-01 0.407E-01
 -----------------------------------------------------------------------------------------------
   0.558E+00 -.958E+00 0.120E+01   -.213E-13 -.497E-13 0.782E-13   -.495E+00 0.905E+00 -.123E+01   -.593E-01 0.538E-01 0.382E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.31216      2.37860      0.94231        -1.727087     -1.751855      1.485808
      5.03053      5.21823      1.83583         1.078417     -1.753095      3.298717
      5.33060      1.78068      1.64077         1.136158      0.142051      0.965161
      1.68494      4.14768      5.40580         1.500903      1.150629     -0.895344
      3.52099      6.25533      0.15424        -1.792520      0.291628     -1.987056
      3.36283      3.10854      3.49960         1.600666     -0.002609      0.460659
      5.36926      1.43106      5.04919         0.408293      0.819260      0.270272
      2.00470      1.26540      4.77404         0.767389     -0.753482      0.501080
      0.52088      6.22813      0.10183         0.455125      1.939296     -0.116174
      4.13746      5.57710      4.25380         1.644723     -0.509268     -0.282747
      2.00724      4.76335      2.09178        -1.674318      0.581509     -0.282381
      0.03162      3.40669      3.58768        -1.447394      0.589541     -0.884808
      0.26528      0.21983      3.07697        -0.204761      0.448013     -1.616614
      3.50280      3.12455      0.20818        -0.836221     -1.074592      0.627163
      2.95953      0.74690      2.32885         0.292111      1.000936      0.890224
      5.68534      4.11985      6.32742        -1.197608     -1.117493     -2.430200
 -----------------------------------------------------------------------------------
    total drift:                                0.003877      0.000469      0.003760


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.48255531 eV

  energy  without entropy=     -175.48755213  energy(sigma->0) =     -175.48422092
 
 d Force =-0.2706045E-01[-0.385E-01,-0.157E-01]  d Energy =-0.2483975E-01-0.222E-02
 d Force = 0.1895290E+01[ 0.173E+01, 0.206E+01]  d Ewald  = 0.1895313E+01-0.223E-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  =      -175.482555  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.543644 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=-1.004
     LOOP+:  cpu time    3.43: real time    3.45


----------------------------------------- Iteration   47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.40: real time    1.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.2745988E-01  (-0.2777200E-03)
 number of electron     111.9999985 magnetization 
 augmentation part       25.2120365 magnetization 

 Broyden mixing:
  rms(total) = 0.17546E-01    rms(broyden)= 0.17254E-01
  rms(prec ) = 0.26640E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6534.15528272
  -Hartree energ DENC   =      -944.27885648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02923761
  PAW double counting   =     15293.74899110   -14441.52646880
  entropy T*S    EENTRO =         0.00499697
  eigenvalues    EBANDS =      -258.55037395
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.45510102 eV

  energy without entropy =     -175.46009799  energy(sigma->0) =     -175.45676667


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




----------------------------------------- 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    0.39: 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) :-0.7060787E-03  (-0.6749717E-03)
 number of electron     111.9999985 magnetization 
 augmentation part       25.2113551 magnetization 

 Broyden mixing:
  rms(total) = 0.12540E-01    rms(broyden)= 0.12513E-01
  rms(prec ) = 0.27301E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8520
  0.8520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6534.15528272
  -Hartree energ DENC   =      -944.59650422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01629162
  PAW double counting   =     15291.77820784   -14439.53551520
  entropy T*S    EENTRO =         0.00499686
  eigenvalues    EBANDS =      -258.26654850
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.45580710 eV

  energy without entropy =     -175.46080395  energy(sigma->0) =     -175.45747271


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




----------------------------------------- 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    0.37: 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  :   934
 total energy-change (2. order) : 0.2435115E-03  (-0.1540090E-04)
 number of electron     111.9999985 magnetization 
 augmentation part       25.2105202 magnetization 

 Broyden mixing:
  rms(total) = 0.73728E-02    rms(broyden)= 0.73662E-02
  rms(prec ) = 0.11141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0048
  1.6329  0.3767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6534.15528272
  -Hartree energ DENC   =      -944.41399511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02497854
  PAW double counting   =     15290.07944287   -14437.84241527
  entropy T*S    EENTRO =         0.00499692
  eigenvalues    EBANDS =      -258.43446220
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.45556358 eV

  energy without entropy =     -175.46056051  energy(sigma->0) =     -175.45722923


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




----------------------------------------- Iteration   47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.28: real time    0.28
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.59: real time    0.59

 eigenvalue-minimisations  :   677
 total energy-change (2. order) : 0.2171143E-04  (-0.8385469E-06)
 number of electron     111.9999985 magnetization 
 augmentation part       25.2105202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6534.15528272
  -Hartree energ DENC   =      -944.41742458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02519816
  PAW double counting   =     15289.30341116   -14437.06079660
  entropy T*S    EENTRO =         0.00499691
  eigenvalues    EBANDS =      -258.43637835
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.45554187 eV

  energy without entropy =     -175.46053878  energy(sigma->0) =     -175.45720751


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




 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 -36.6698       2 -36.3643       3 -36.8055       4 -36.4390       5 -33.6695
       6 -33.9949       7 -34.2079       8 -33.7396       9 -34.9175      10 -34.3527
      11 -34.7083      12 -34.9447      13 -38.8555      14 -39.0733      15 -38.3877
      16 -38.3531
 
 
 
 E-fermi :   6.3890     XC(G=0): -12.6541     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7923      2.00000
      2     -24.6513      2.00000
      3     -24.6303      2.00000
      4     -24.4645      2.00000
      5     -24.4153      2.00000
      6     -24.2604      2.00000
      7     -24.2545      2.00000
      8     -24.1894      2.00000
      9     -24.0905      2.00000
     10     -24.0567      2.00000
     11     -23.8730      2.00000
     12     -23.6829      2.00000
     13      -1.3561      2.00000
     14       1.1858      2.00000
     15       1.3516      2.00000
     16       1.5083      2.00000
     17       1.7058      2.00000
     18       1.8079      2.00000
     19       1.8374      2.00000
     20       2.0555      2.00000
     21       2.1773      2.00000
     22       2.3581      2.00000
     23       2.4103      2.00000
     24       2.5552      2.00000
     25       2.6822      2.00000
     26       2.7844      2.00000
     27       2.8210      2.00000
     28       3.0011      2.00000
     29       3.2201      2.00000
     30       3.3293      2.00000
     31       3.4254      2.00000
     32       3.5187      2.00000
     33       3.6942      2.00000
     34       3.7698      2.00000
     35       3.8058      2.00000
     36       3.9189      2.00000
     37       4.1187      2.00000
     38       4.1401      2.00000
     39       4.2291      2.00000
     40       4.3504      2.00000
     41       4.4472      2.00000
     42       4.5844      2.00000
     43       4.6892      2.00000
     44       4.7736      2.00000
     45       4.9653      2.00000
     46       5.0325      2.00000
     47       5.0803      2.00000
     48       5.2787      2.00000
     49       5.4869      2.00000
     50       5.5196      2.00000
     51       5.7781      2.00000
     52       5.8206      2.00000
     53       5.9054      2.00000
     54       5.9910      2.00000
     55       6.0668      2.00000
     56       6.3165      2.00000
     57       6.7654     -0.00000
     58       6.8301     -0.00000
     59       6.9506     -0.00000
     60       7.2873     -0.00000
     61       7.3490     -0.00000
     62       7.4173     -0.00000
     63       7.6413     -0.00000
     64       7.7193     -0.00000
     65       7.8770     -0.00000
     66       7.9732     -0.00000
     67       8.1398     -0.00000
     68       8.1586     -0.00000
     69       8.2092     -0.00000
     70       8.3999     -0.00000
     71       8.5254     -0.00000
     72       8.6650     -0.00000
     73       8.8080      0.00000
     74       8.9392      0.00000
     75       8.9534      0.00000
     76       9.2223      0.00000
     77       9.3297      0.00000
     78       9.4007      0.00000
     79       9.5539      0.00000
     80       9.6256      0.00000
     81       9.7790      0.00000
     82       9.9484      0.00000
     83      10.0874      0.00000
     84      10.0990      0.00000
     85      10.1243      0.00000
     86      10.1496      0.00000
     87      10.3751      0.00000
     88      10.4545      0.00000
     89      10.6494      0.00000
     90      10.7752      0.00000
     91      10.8614      0.00000
     92      11.0528      0.00000
     93      11.1435      0.00000
     94      11.3095      0.00000
     95      11.3750      0.00000
     96      11.3910      0.00000
     97      11.4690      0.00000
     98      11.5255      0.00000
     99      11.8423      0.00000
    100      12.0098      0.00000
    101      12.2036      0.00000
    102      12.4010      0.00000
    103      12.5258      0.00000
    104      12.9402      0.00000
    105      13.6078      0.00000
    106      14.8576      0.00000
    107      15.0568      0.00000
    108      16.1165      0.00000
    109      16.1538      0.00000
    110      16.5213      0.00000
    111      16.7313      0.00000
    112      16.9545      0.00000
    113      17.0238      0.00000
    114      17.5310      0.00000
    115      17.6694      0.00000
    116      17.7671      0.00000
    117      18.1994      0.00000
    118      18.5402      0.00000
    119      18.7103      0.00000
    120      18.9769      0.00000
    121      19.2224      0.00000
    122      19.3198      0.00000
    123      19.6521      0.00000
    124      19.9200      0.00000
    125      20.0699      0.00000
    126      20.1041      0.00000
    127      20.2601      0.00000
    128      20.2922      0.00000
    129      20.6258      0.00000
    130      20.6420      0.00000
    131      20.8255      0.00000
    132      20.9736      0.00000
    133      21.1624      0.00000
    134      21.4677      0.00000
    135      21.6803      0.00000
    136      21.9806      0.00000
    137      22.1366      0.00000
    138      22.2271      0.00000
    139      22.4883      0.00000
    140      22.6202      0.00000
    141      22.8446      0.00000
    142      23.0770      0.00000
    143      23.1778      0.00000
    144      23.2270      0.00000
    145      23.5744      0.00000
    146      23.7398      0.00000
    147      23.9218      0.00000
    148      23.9982      0.00000
    149      24.2924      0.00000
    150      24.3970      0.00000
    151      24.5400      0.00000
    152      24.7790      0.00000
    153      24.9776      0.00000
    154      25.2693      0.00000
    155      25.4135      0.00000
    156      25.5396      0.00000
    157      25.7153      0.00000
    158      25.8667      0.00000
    159      25.8756      0.00000
    160      26.1801      0.00000
    161      26.4161      0.00000
    162      26.6796      0.00000
    163      26.7636      0.00000
    164      26.8672      0.00000
    165      27.0419      0.00000
    166      27.3556      0.00000
    167      27.6131      0.00000
    168      27.8134      0.00000
    169      27.9740      0.00000
    170      28.2439      0.00000
    171      28.3046      0.00000
    172      28.4647      0.00000
    173      28.8012      0.00000
    174      29.0819      0.00000
    175      29.2869      0.00000
    176      29.4128      0.00000
    177      29.4478      0.00000
    178      29.8675      0.00000
    179      30.0467      0.00000
    180      30.3716      0.00000
    181      30.4137      0.00000
    182      30.6123      0.00000
    183      30.9132      0.00000
    184      31.1461      0.00000
    185      31.1591      0.00000
    186      31.3655      0.00000
    187      31.5810      0.00000
    188      31.7806      0.00000
    189      32.0851      0.00000
    190      32.2395      0.00000
    191      32.2758      0.00000
    192      32.4984      0.00000
    193      32.7294      0.00000
    194      33.0687      0.00000
    195      33.1069      0.00000
    196      33.2053      0.00000
    197      33.3964      0.00000
    198      33.6022      0.00000
    199      33.6761      0.00000
    200      33.7260      0.00000
    201      33.8272      0.00000
    202      33.9884      0.00000
    203      34.0522      0.00000
    204      34.0871      0.00000
    205      34.2340      0.00000
    206      34.4415      0.00000
    207      34.5289      0.00000
    208      34.5551      0.00000
    209      34.6442      0.00000
    210      34.7359      0.00000
    211      34.8914      0.00000
    212      35.2048      0.00000
    213      35.3391      0.00000
    214      35.5534      0.00000
    215      35.6181      0.00000
    216      35.7993      0.00000
    217      35.9603      0.00000
    218      36.1985      0.00000
    219      36.2422      0.00000
    220      36.3652      0.00000
    221      36.5332      0.00000
    222      36.6841      0.00000
    223      36.8222      0.00000
    224      36.9315      0.00000
    225      37.1053      0.00000
    226      37.3342      0.00000
    227      37.5128      0.00000
    228      37.6191      0.00000
    229      37.8692      0.00000
    230      37.9816      0.00000
    231      38.2325      0.00000
    232      38.2709      0.00000
    233      38.4130      0.00000
    234      38.5150      0.00000
    235      38.5943      0.00000
    236      38.7809      0.00000
    237      38.9896      0.00000
    238      39.1106      0.00000
    239      39.2402      0.00000
    240      39.3856      0.00000
    241      39.4921      0.00000
    242      39.6202      0.00000
    243      39.6916      0.00000
    244      39.8765      0.00000
    245      40.0179      0.00000
    246      40.0642      0.00000
    247      40.1147      0.00000
    248      40.4129      0.00000
    249      40.5169      0.00000
    250      40.6022      0.00000
    251      40.7658      0.00000
    252      40.9079      0.00000
    253      41.0461      0.00000
    254      41.1411      0.00000
    255      41.2077      0.00000
    256      41.3098      0.00000
    257      41.4476      0.00000
    258      41.4579      0.00000
    259      41.5380      0.00000
    260      41.6035      0.00000
    261      41.6087      0.00000
    262      41.6365      0.00000
    263      41.6791      0.00000
    264      41.7554      0.00000
    265      41.8405      0.00000
    266      41.8728      0.00000
    267      41.9091      0.00000
    268      41.9335      0.00000
    269      41.9814      0.00000
    270      41.9942      0.00000
    271      42.0039      0.00000
    272      42.0550      0.00000
    273      42.1027      0.00000
    274      42.1110      0.00000
    275      42.1214      0.00000
    276      42.1422      0.00000
    277      42.1668      0.00000
    278      42.1731      0.00000
    279      42.2000      0.00000
    280      42.2333      0.00000
    281      42.2552      0.00000
    282      42.2620      0.00000
    283      42.3027      0.00000
    284      42.3921      0.00000
    285      42.4583      0.00000
    286      42.4728      0.00000
    287      42.5394      0.00000
    288      42.6430      0.00000
    289      42.6995      0.00000
    290      42.7580      0.00000
    291      42.8838      0.00000
    292      43.0544      0.00000
    293      43.1180      0.00000
    294      43.2133      0.00000
    295      43.2952      0.00000
    296      43.5174      0.00000
    297      43.6936      0.00000
    298      44.0190      0.00000
    299      44.0817      0.00000
    300      44.3691      0.00000
    301      44.4914      0.00000
    302      44.7633      0.00000
    303      44.7961      0.00000
    304      44.8993      0.00000
    305      45.1167      0.00000
    306      45.2315      0.00000
    307      45.3880      0.00000
    308      45.6639      0.00000
    309      45.6991      0.00000
    310      45.7644      0.00000
    311      45.9402      0.00000
    312      46.0248      0.00000
    313      46.0758      0.00000
    314      46.2624      0.00000
    315      46.5032      0.00000
    316      46.6826      0.00000
    317      46.7456      0.00000
    318      46.8643      0.00000
    319      46.9531      0.00000
    320      47.0271      0.00000
    321      47.1544      0.00000
    322      47.2089      0.00000
    323      47.2863      0.00000
    324      47.3876      0.00000
    325      47.4109      0.00000
    326      47.4886      0.00000
    327      47.5129      0.00000
    328      47.5803      0.00000
    329      47.6605      0.00000
    330      47.6851      0.00000
    331      47.8519      0.00000
    332      47.9204      0.00000
    333      48.0234      0.00000
    334      48.0857      0.00000
    335      48.2322      0.00000
    336      48.2788      0.00000
    337      48.3852      0.00000
    338      48.5162      0.00000
    339      48.5852      0.00000
    340      48.6980      0.00000
    341      48.8758      0.00000
    342      49.0501      0.00000
    343      49.2763      0.00000
    344      49.4531      0.00000
    345      49.6186      0.00000
    346      49.7107      0.00000
    347      49.7645      0.00000
    348      49.9409      0.00000
    349      50.2184      0.00000
    350      50.2891      0.00000
    351      50.4185      0.00000
    352      50.7266      0.00000
    353      50.7498      0.00000
    354      50.9447      0.00000
    355      51.1663      0.00000
    356      51.2562      0.00000
    357      51.3806      0.00000
    358      51.5418      0.00000
    359      51.6278      0.00000
    360      51.8827      0.00000
    361      52.1442      0.00000
    362      52.2494      0.00000
    363      52.3193      0.00000
    364      52.3612      0.00000
    365      52.4982      0.00000
    366      52.6429      0.00000
    367      52.8728      0.00000
    368      53.1255      0.00000
    369      53.2950      0.00000
    370      53.3638      0.00000
    371      53.5795      0.00000
    372      53.6367      0.00000
    373      53.7356      0.00000
    374      53.9350      0.00000
    375      54.0091      0.00000
    376      54.1279      0.00000
    377      54.1776      0.00000
    378      54.3160      0.00000
    379      54.4607      0.00000
    380      54.5810      0.00000
    381      54.6639      0.00000
    382      54.8141      0.00000
    383      54.9663      0.00000
    384      55.0645      0.00000
    385      55.2371      0.00000
    386      55.4711      0.00000
    387      55.5744      0.00000
    388      55.6120      0.00000
    389      55.8019      0.00000
    390      55.9289      0.00000
    391      56.2335      0.00000
    392      56.2871      0.00000
    393      56.4367      0.00000
    394      56.6484      0.00000
    395      56.6858      0.00000
    396      56.9221      0.00000
    397      57.0279      0.00000
    398      57.1353      0.00000
    399      57.1838      0.00000
    400      57.2796      0.00000
    401      57.4178      0.00000
    402      57.5070      0.00000
    403      57.5689      0.00000
    404      57.7154      0.00000
    405      57.9406      0.00000
    406      58.0397      0.00000
    407      58.0726      0.00000
    408      58.1064      0.00000
    409      58.4745      0.00000
    410      58.5865      0.00000
    411      58.7936      0.00000
    412      58.8531      0.00000
    413      58.8866      0.00000
    414      59.0982      0.00000
    415      59.3589      0.00000
    416      59.5090      0.00000
    417      59.6365      0.00000
    418      59.7443      0.00000
    419      59.9757      0.00000
    420      60.1108      0.00000
    421      60.1731      0.00000
    422      60.3417      0.00000
    423      60.4208      0.00000
    424      60.5669      0.00000
    425      60.8205      0.00000
    426      60.8923      0.00000
    427      61.0018      0.00000
    428      61.1171      0.00000
    429      61.2427      0.00000
    430      61.3470      0.00000
    431      61.4583      0.00000
    432      61.4669      0.00000
    433      61.5530      0.00000
    434      61.8122      0.00000
    435      61.9160      0.00000
    436      62.1805      0.00000
    437      62.2628      0.00000
    438      62.4267      0.00000
    439      62.5640      0.00000
    440      62.7258      0.00000
    441      62.8057      0.00000
    442      62.8747      0.00000
    443      63.0166      0.00000
    444      63.1289      0.00000
    445      63.3056      0.00000
    446      63.5688      0.00000
    447      63.6761      0.00000
    448      63.8452      0.00000
    449      63.9394      0.00000
    450      63.9813      0.00000
    451      64.0792      0.00000
    452      64.2039      0.00000
    453      64.3511      0.00000
    454      64.4605      0.00000
    455      64.6163      0.00000
    456      64.6783      0.00000
    457      64.7780      0.00000
    458      64.9383      0.00000
    459      65.0663      0.00000
    460      65.1927      0.00000
    461      65.2254      0.00000
    462      65.3048      0.00000
    463      65.4449      0.00000
    464      65.5666      0.00000
    465      65.7535      0.00000
    466      65.8091      0.00000
    467      65.9373      0.00000
    468      66.1076      0.00000
    469      66.3970      0.00000
    470      66.5346      0.00000
    471      66.6975      0.00000
    472      66.7794      0.00000
    473      67.0966      0.00000
    474      67.3429      0.00000
    475      67.5065      0.00000
    476      67.6045      0.00000
    477      67.7988      0.00000
    478      68.0577      0.00000
    479      68.1609      0.00000
    480      68.3832      0.00000
    481      68.4978      0.00000
    482      69.0045      0.00000
    483      69.1756      0.00000
    484      69.3744      0.00000
    485      69.5264      0.00000
    486      69.5651      0.00000
    487      69.7834      0.00000
    488      70.0025      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   0.023   0.024  -0.027  -0.006  -7.490   0.022   0.023
  0.023  -7.242  -0.010  -0.024   0.015   0.022  -7.466  -0.009
  0.024  -0.010  -7.263   0.002   0.011   0.023  -0.009  -7.488
 -0.027  -0.024   0.002  -7.274   0.016  -0.027  -0.023   0.002
 -0.006   0.015   0.011   0.016  -7.263  -0.005   0.015   0.011
 -7.490   0.022   0.023  -0.027  -0.005  -7.705   0.022   0.023
  0.022  -7.466  -0.009  -0.023   0.015   0.022  -7.681  -0.009
  0.023  -0.009  -7.488   0.002   0.011   0.023  -0.009  -7.702
 -0.027  -0.023   0.002  -7.498   0.016  -0.027  -0.023   0.002
 -0.005   0.015   0.011   0.016  -7.487  -0.005   0.015   0.011
  0.018   0.014  -0.004  -0.015   0.011   0.018   0.014  -0.004
  0.036   0.029  -0.007  -0.031   0.023   0.036   0.028  -0.008
  0.037  -0.013  -0.006  -0.004  -0.006   0.037  -0.013  -0.006
 -0.004   0.009  -0.016   0.038  -0.001  -0.004   0.009  -0.016
  0.014  -0.004  -0.022  -0.015   0.038   0.014  -0.004  -0.022
  0.051  -0.018  -0.009  -0.005  -0.009   0.051  -0.019  -0.009
 -0.005   0.014  -0.021   0.051  -0.001  -0.005   0.014  -0.021
  0.020  -0.005  -0.029  -0.021   0.052   0.021  -0.005  -0.030
 total augmentation occupancy for first ion, spin component:           1
  2.220  -0.216  -0.189   0.019  -0.199  -3.252   0.285   0.257  -0.002   0.187  -0.186  -0.013  -0.073   0.005  -0.055  -0.001
 -0.216   1.584  -0.021   0.246   0.200   0.274  -2.525   0.044  -0.335  -0.237   0.275  -0.015   0.034  -0.040   0.009  -0.000
 -0.189  -0.021   1.728  -0.246  -0.021   0.265   0.039  -2.501   0.290   0.090   0.073  -0.004   0.002   0.023   0.005   0.000
  0.019   0.246  -0.246   1.908   0.044   0.004  -0.329   0.270  -2.938   0.002   0.080   0.013  -0.010  -0.097   0.042   0.005
 -0.199   0.200  -0.021   0.044   1.865   0.190  -0.235   0.095   0.014  -2.916  -0.034  -0.014  -0.024  -0.006  -0.038   0.002
 -3.252   0.274   0.265   0.004   0.190   5.153  -0.211  -0.350  -0.205  -0.202   0.186   0.034   0.120  -0.013   0.052   0.004
  0.285  -2.525   0.039  -0.329  -0.235  -0.211   4.480  -0.062   0.350   0.216  -0.309   0.039  -0.041   0.073  -0.031  -0.001
  0.257   0.044  -2.501   0.270   0.095  -0.350  -0.062   4.131  -0.360  -0.211  -0.172   0.000  -0.014  -0.068  -0.036  -0.001
 -0.002  -0.335   0.290  -2.938   0.014  -0.205   0.350  -0.360   4.812  -0.107  -0.064  -0.032  -0.021   0.121  -0.020  -0.005
  0.187  -0.237   0.090   0.002  -2.916  -0.202   0.216  -0.211  -0.107   4.933   0.040   0.026  -0.006   0.005   0.074   0.000
 -0.186   0.275   0.073   0.080  -0.034   0.186  -0.309  -0.172  -0.064   0.040   2.022  -0.084   0.060  -0.020   0.035  -0.003
 -0.013  -0.015  -0.004   0.013  -0.014   0.034   0.039   0.000  -0.032   0.026  -0.084   0.006   0.001   0.001  -0.002  -0.000
 -0.073   0.034   0.002  -0.010  -0.024   0.120  -0.041  -0.014  -0.021  -0.006   0.060   0.001   0.314  -0.010  -0.016  -0.034
  0.005  -0.040   0.023  -0.097  -0.006  -0.013   0.073  -0.068   0.121   0.005  -0.020   0.001  -0.010   0.252  -0.009   0.001
 -0.055   0.009   0.005   0.042  -0.038   0.052  -0.031  -0.036  -0.020   0.074   0.035  -0.002  -0.016  -0.009   0.324   0.002
 -0.001  -0.000   0.000   0.005   0.002   0.004  -0.001  -0.001  -0.005   0.000  -0.003  -0.000  -0.034   0.001   0.002   0.004
  0.003   0.001   0.000   0.002   0.002  -0.005  -0.003   0.001   0.003  -0.003   0.000  -0.000   0.001  -0.028   0.000  -0.000
  0.000   0.003   0.004   0.001  -0.006   0.004  -0.003  -0.006  -0.007   0.012   0.004   0.000   0.003   0.000  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.508E+02 -.229E+02 -.414E+02   -.523E+02 0.227E+02 0.420E+02   -.247E+00 -.136E+01 0.703E+00   0.190E-01 0.159E-01 -.102E-01
   -.642E+02 0.387E+02 -.574E+02   0.639E+02 -.385E+02 0.606E+02   0.126E+01 -.199E+01 0.116E+00   0.183E-01 -.160E-01 0.144E-02
   -.436E+02 -.256E+02 -.135E+02   0.443E+02 0.253E+02 0.135E+02   0.456E+00 0.503E+00 0.113E+01   0.126E-01 0.691E-02 -.543E-03
   0.584E+02 -.578E+02 0.934E+01   -.577E+02 0.576E+02 -.923E+01   0.869E+00 0.113E+01 -.746E+00   -.301E-01 0.649E-02 -.244E-02
   0.165E+02 0.677E+02 -.223E+02   -.185E+02 -.676E+02 0.184E+02   0.313E+00 0.226E+00 0.186E+01   -.522E-01 -.347E-01 -.831E-02
   -.445E+02 -.118E+03 0.742E+02   0.471E+02 0.118E+03 -.742E+02   -.970E+00 -.223E-01 0.461E+00   -.477E-01 0.169E-01 0.338E-01
   -.653E+02 -.904E+01 0.729E+01   0.648E+02 0.929E+01 -.568E+01   0.783E+00 0.357E+00 -.122E+01   0.436E-01 0.165E-01 -.173E-01
   0.959E+02 0.560E+02 0.200E+01   -.956E+02 -.573E+02 0.919E+00   0.626E+00 0.535E+00 -.211E+01   -.373E-01 -.553E-02 -.197E-01
   0.569E+01 0.329E+02 -.268E+02   -.529E+01 -.314E+02 0.277E+02   0.103E-01 0.353E+00 -.101E+01   0.134E-01 -.271E-01 -.139E-01
   -.312E+02 0.362E+02 0.362E+02   0.318E+02 -.355E+02 -.369E+02   0.116E+01 -.108E+01 0.436E+00   -.129E-02 -.735E-02 0.144E-02
   0.628E+02 -.574E+01 -.533E+01   -.628E+02 0.587E+01 0.571E+01   -.164E+01 0.431E+00 -.634E+00   -.177E-01 0.633E-02 0.183E-02
   -.279E+01 -.582E+02 0.377E+02   0.205E+01 0.584E+02 -.382E+02   -.744E+00 0.337E+00 -.583E+00   0.216E-01 0.200E-01 0.279E-01
   -.350E+01 0.684E+02 0.306E+02   0.348E+01 -.684E+02 -.320E+02   -.341E+00 0.362E+00 -.260E+00   0.361E-01 -.231E-01 0.208E-01
   -.112E+02 -.266E+02 -.348E+02   0.107E+02 0.257E+02 0.349E+02   -.593E+00 -.203E+00 0.323E+00   -.236E-01 0.223E-01 -.228E-01
   0.247E+02 0.285E+02 -.489E+01   -.249E+02 -.285E+02 0.609E+01   0.689E+00 0.869E+00 -.445E+00   -.429E-01 -.148E-01 0.193E-01
   -.479E+02 -.606E+01 0.106E+02   0.489E+02 0.446E+01 -.135E+02   -.210E+01 0.530E+00 0.412E+00   0.317E-01 0.153E-01 -.306E-01
 -----------------------------------------------------------------------------------------------
   0.545E+00 -.974E+00 0.158E+01   0.426E-13 -.551E-13 0.107E-13   -.481E+00 0.982E+00 -.156E+01   -.563E-01 -.197E-02 -.193E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.31097      2.37099      0.94735        -1.687872     -1.591477      1.321327
      5.03967      5.22431      1.83856         0.949482     -1.802960      3.338526
      5.32872      1.77406      1.63417         1.149503      0.221832      1.101111
      1.68250      4.15027      5.39823         1.561678      1.023391     -0.638962
      3.52237      6.25191      0.15907        -1.757013      0.368708     -2.114127
      3.35309      3.10501      3.49212         1.674435      0.116197      0.471294
      5.37634      1.43989      5.04017         0.274553      0.623403      0.373870
      2.00282      1.26885      4.76406         0.871816     -0.803274      0.788262
      0.52132      6.23142      0.09853         0.427132      1.901889     -0.194666
      4.13397      5.56916      4.25459         1.729358     -0.350429     -0.232775
      2.00498      4.76293      2.08743        -1.662292      0.569942     -0.254008
      0.03352      3.40987      3.59402        -1.460237      0.605028     -1.078361
      0.27002      0.21944      3.07569        -0.324474      0.420965     -1.655283
      3.50667      3.12693      0.21474        -1.057830     -1.098580      0.481267
      2.95339      0.74833      2.33193         0.425816      0.855758      0.773711
      5.68590      4.11853      6.33374        -1.106246     -1.053662     -2.484367
 -----------------------------------------------------------------------------------
    total drift:                                0.007809      0.006731     -0.003182


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.45554187 eV

  energy  without entropy=     -175.46053878  energy(sigma->0) =     -175.45720751
 
 d Force =-0.2690770E-01[-0.385E-01,-0.154E-01]  d Energy =-0.2701344E-01 0.106E-03
 d Force = 0.1824179E+01[ 0.167E+01, 0.198E+01]  d Ewald  = 0.1824208E+01-0.293E-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  =      -175.455542  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.516630 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= 1.993 BETA=-1.000
     LOOP+:  cpu time    4.17: real time    4.19


----------------------------------------- Iteration   48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.32: 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  :  1536
 total energy-change (2. order) : 0.2697406E-01  (-0.2226413E-03)
 number of electron     112.0000006 magnetization 
 augmentation part       25.2107452 magnetization 

 Broyden mixing:
  rms(total) = 0.26743E-01    rms(broyden)= 0.26721E-01
  rms(prec ) = 0.49547E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.90841331
  -Hartree energ DENC   =      -942.95012771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00914335
  PAW double counting   =     15286.61900197   -14434.31184663
  entropy T*S    EENTRO =         0.00859634
  eigenvalues    EBANDS =      -258.20778731
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.42858952 eV

  energy without entropy =     -175.43718587  energy(sigma->0) =     -175.43145497


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




----------------------------------------- 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    0.39: 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) :-0.1655847E-02  (-0.5716855E-03)
 number of electron     112.0000006 magnetization 
 augmentation part       25.2119508 magnetization 

 Broyden mixing:
  rms(total) = 0.25677E-01    rms(broyden)= 0.25646E-01
  rms(prec ) = 0.59424E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5390
  0.5390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.90841331
  -Hartree energ DENC   =      -942.34708877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03435838
  PAW double counting   =     15286.74333768   -14434.47183764
  entropy T*S    EENTRO =         0.00499727
  eigenvalues    EBANDS =      -258.74801269
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.43024537 eV

  energy without entropy =     -175.43524264  energy(sigma->0) =     -175.43191113


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




----------------------------------------- Iteration   48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.39: 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  :   966
 total energy-change (2. order) : 0.1310363E-02  (-0.1311074E-04)
 number of electron     112.0000006 magnetization 
 augmentation part       25.2125703 magnetization 

 Broyden mixing:
  rms(total) = 0.92419E-02    rms(broyden)= 0.92273E-02
  rms(prec ) = 0.13631E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9930
  1.5883  0.3978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.90841331
  -Hartree energ DENC   =      -942.70579264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01763182
  PAW double counting   =     15288.56647585   -14436.28153929
  entropy T*S    EENTRO =         0.00499700
  eigenvalues    EBANDS =      -258.41816127
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.42893501 eV

  energy without entropy =     -175.43393201  energy(sigma->0) =     -175.43060067


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




----------------------------------------- Iteration   48(   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    0.30: 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  :   714
 total energy-change (2. order) : 0.3612915E-04  (-0.1219378E-05)
 number of electron     112.0000006 magnetization 
 augmentation part       25.2125703 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6535.90841331
  -Hartree energ DENC   =      -942.72852921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01606179
  PAW double counting   =     15290.24057599   -14437.96061129
  entropy T*S    EENTRO =         0.00499703
  eigenvalues    EBANDS =      -258.39198677
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.42889888 eV

  energy without entropy =     -175.43389591  energy(sigma->0) =     -175.43056456


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




 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 -36.6685       2 -36.3590       3 -36.8122       4 -36.4372       5 -33.6685
       6 -33.9793       7 -34.2178       8 -33.7315       9 -34.9274      10 -34.3640
      11 -34.7020      12 -34.9378      13 -38.8432      14 -39.0787      15 -38.3930
      16 -38.3613
 
 
 
 E-fermi :   6.3864     XC(G=0): -12.6538     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7990      2.00000
      2     -24.6534      2.00000
      3     -24.6330      2.00000
      4     -24.4579      2.00000
      5     -24.4162      2.00000
      6     -24.2555      2.00000
      7     -24.2430      2.00000
      8     -24.1834      2.00000
      9     -24.0865      2.00000
     10     -24.0589      2.00000
     11     -23.8661      2.00000
     12     -23.6734      2.00000
     13      -1.3571      2.00000
     14       1.1893      2.00000
     15       1.3523      2.00000
     16       1.5044      2.00000
     17       1.7086      2.00000
     18       1.8070      2.00000
     19       1.8379      2.00000
     20       2.0537      2.00000
     21       2.1761      2.00000
     22       2.3560      2.00000
     23       2.4098      2.00000
     24       2.5500      2.00000
     25       2.6819      2.00000
     26       2.7909      2.00000
     27       2.8196      2.00000
     28       2.9984      2.00000
     29       3.2156      2.00000
     30       3.3365      2.00000
     31       3.4231      2.00000
     32       3.5280      2.00000
     33       3.6956      2.00000
     34       3.7682      2.00000
     35       3.8086      2.00000
     36       3.9079      2.00000
     37       4.1235      2.00000
     38       4.1355      2.00000
     39       4.2228      2.00000
     40       4.3422      2.00000
     41       4.4440      2.00000
     42       4.5846      2.00000
     43       4.6787      2.00000
     44       4.7859      2.00000
     45       4.9693      2.00000
     46       5.0343      2.00000
     47       5.0811      2.00000
     48       5.2897      2.00000
     49       5.4792      2.00000
     50       5.5201      2.00000
     51       5.7708      2.00000
     52       5.8190      2.00000
     53       5.9023      2.00000
     54       6.0040      2.00000
     55       6.0671      2.00000
     56       6.3138      2.00000
     57       6.7546     -0.00000
     58       6.8284     -0.00000
     59       6.9418     -0.00000
     60       7.2713     -0.00000
     61       7.3343     -0.00000
     62       7.4227     -0.00000
     63       7.6452     -0.00000
     64       7.7162     -0.00000
     65       7.8779     -0.00000
     66       7.9691     -0.00000
     67       8.1409     -0.00000
     68       8.1638     -0.00000
     69       8.2127     -0.00000
     70       8.4017     -0.00000
     71       8.5327     -0.00000
     72       8.6689     -0.00000
     73       8.8241      0.00000
     74       8.9464      0.00000
     75       8.9548      0.00000
     76       9.2119      0.00000
     77       9.3334      0.00000
     78       9.3966      0.00000
     79       9.5639      0.00000
     80       9.6141      0.00000
     81       9.7779      0.00000
     82       9.9463      0.00000
     83      10.0838      0.00000
     84      10.1030      0.00000
     85      10.1275      0.00000
     86      10.1507      0.00000
     87      10.3723      0.00000
     88      10.4533      0.00000
     89      10.6526      0.00000
     90      10.7851      0.00000
     91      10.8732      0.00000
     92      11.0519      0.00000
     93      11.1377      0.00000
     94      11.3005      0.00000
     95      11.3814      0.00000
     96      11.3964      0.00000
     97      11.4710      0.00000
     98      11.5281      0.00000
     99      11.8404      0.00000
    100      12.0090      0.00000
    101      12.2031      0.00000
    102      12.4091      0.00000
    103      12.5298      0.00000
    104      12.9317      0.00000
    105      13.6028      0.00000
    106      14.8865      0.00000
    107      15.0491      0.00000
    108      16.1171      0.00000
    109      16.1435      0.00000
    110      16.5180      0.00000
    111      16.7232      0.00000
    112      16.9428      0.00000
    113      17.0501      0.00000
    114      17.5297      0.00000
    115      17.6703      0.00000
    116      17.7671      0.00000
    117      18.2001      0.00000
    118      18.5331      0.00000
    119      18.7095      0.00000
    120      18.9841      0.00000
    121      19.2177      0.00000
    122      19.3059      0.00000
    123      19.6543      0.00000
    124      19.9140      0.00000
    125      20.0789      0.00000
    126      20.0924      0.00000
    127      20.2505      0.00000
    128      20.2964      0.00000
    129      20.6263      0.00000
    130      20.6300      0.00000
    131      20.8368      0.00000
    132      20.9737      0.00000
    133      21.1629      0.00000
    134      21.4592      0.00000
    135      21.6713      0.00000
    136      21.9812      0.00000
    137      22.1312      0.00000
    138      22.2244      0.00000
    139      22.4842      0.00000
    140      22.6462      0.00000
    141      22.8425      0.00000
    142      23.0786      0.00000
    143      23.1527      0.00000
    144      23.2170      0.00000
    145      23.5552      0.00000
    146      23.7353      0.00000
    147      23.9126      0.00000
    148      24.0079      0.00000
    149      24.3163      0.00000
    150      24.3959      0.00000
    151      24.5549      0.00000
    152      24.7888      0.00000
    153      24.9734      0.00000
    154      25.2693      0.00000
    155      25.4192      0.00000
    156      25.5631      0.00000
    157      25.7082      0.00000
    158      25.8797      0.00000
    159      25.9005      0.00000
    160      26.1985      0.00000
    161      26.4236      0.00000
    162      26.6686      0.00000
    163      26.7591      0.00000
    164      26.8611      0.00000
    165      27.0294      0.00000
    166      27.3487      0.00000
    167      27.6030      0.00000
    168      27.8129      0.00000
    169      27.9495      0.00000
    170      28.2586      0.00000
    171      28.3044      0.00000
    172      28.4768      0.00000
    173      28.7996      0.00000
    174      29.0776      0.00000
    175      29.2771      0.00000
    176      29.4101      0.00000
    177      29.4522      0.00000
    178      29.8815      0.00000
    179      30.0614      0.00000
    180      30.3953      0.00000
    181      30.4159      0.00000
    182      30.6162      0.00000
    183      30.9107      0.00000
    184      31.1589      0.00000
    185      31.1635      0.00000
    186      31.3630      0.00000
    187      31.5737      0.00000
    188      31.7908      0.00000
    189      32.1020      0.00000
    190      32.2298      0.00000
    191      32.2656      0.00000
    192      32.4914      0.00000
    193      32.7197      0.00000
    194      33.0688      0.00000
    195      33.1194      0.00000
    196      33.2147      0.00000
    197      33.4076      0.00000
    198      33.5900      0.00000
    199      33.6559      0.00000
    200      33.7209      0.00000
    201      33.8249      0.00000
    202      33.9823      0.00000
    203      34.0564      0.00000
    204      34.0831      0.00000
    205      34.2291      0.00000
    206      34.4384      0.00000
    207      34.5350      0.00000
    208      34.5572      0.00000
    209      34.6442      0.00000
    210      34.7449      0.00000
    211      34.8717      0.00000
    212      35.2081      0.00000
    213      35.3511      0.00000
    214      35.5259      0.00000
    215      35.5843      0.00000
    216      35.8013      0.00000
    217      35.9532      0.00000
    218      36.2054      0.00000
    219      36.2467      0.00000
    220      36.3520      0.00000
    221      36.5496      0.00000
    222      36.6672      0.00000
    223      36.8256      0.00000
    224      36.9353      0.00000
    225      37.1150      0.00000
    226      37.3362      0.00000
    227      37.5286      0.00000
    228      37.6172      0.00000
    229      37.8536      0.00000
    230      37.9868      0.00000
    231      38.2157      0.00000
    232      38.2729      0.00000
    233      38.3987      0.00000
    234      38.5194      0.00000
    235      38.6032      0.00000
    236      38.7915      0.00000
    237      38.9903      0.00000
    238      39.1036      0.00000
    239      39.2326      0.00000
    240      39.3891      0.00000
    241      39.4968      0.00000
    242      39.6222      0.00000
    243      39.7041      0.00000
    244      39.8731      0.00000
    245      40.0112      0.00000
    246      40.0653      0.00000
    247      40.1104      0.00000
    248      40.4209      0.00000
    249      40.5398      0.00000
    250      40.6074      0.00000
    251      40.7569      0.00000
    252      40.8739      0.00000
    253      41.0513      0.00000
    254      41.1438      0.00000
    255      41.1968      0.00000
    256      41.3125      0.00000
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    271      42.0049      0.00000
    272      42.0502      0.00000
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    279      42.1986      0.00000
    280      42.2312      0.00000
    281      42.2597      0.00000
    282      42.2630      0.00000
    283      42.3101      0.00000
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    300      44.3942      0.00000
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    320      47.0442      0.00000
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    471      66.6927      0.00000
    472      66.7926      0.00000
    473      67.0811      0.00000
    474      67.3392      0.00000
    475      67.5216      0.00000
    476      67.6140      0.00000
    477      67.8196      0.00000
    478      68.0499      0.00000
    479      68.1718      0.00000
    480      68.3732      0.00000
    481      68.5280      0.00000
    482      68.9872      0.00000
    483      69.1803      0.00000
    484      69.4158      0.00000
    485      69.5304      0.00000
    486      69.5253      0.00000
    487      69.6630      0.00000
    488      70.0255      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
 -7.265   0.022   0.023  -0.027  -0.005  -7.489   0.022   0.023
  0.022  -7.242  -0.010  -0.023   0.015   0.022  -7.467  -0.009
  0.023  -0.010  -7.264   0.002   0.012   0.023  -0.009  -7.488
 -0.027  -0.023   0.002  -7.274   0.015  -0.027  -0.023   0.002
 -0.005   0.015   0.012   0.015  -7.262  -0.005   0.015   0.012
 -7.489   0.022   0.023  -0.027  -0.005  -7.704   0.022   0.022
  0.022  -7.467  -0.009  -0.023   0.015   0.022  -7.681  -0.009
  0.023  -0.009  -7.488   0.002   0.012   0.022  -0.009  -7.703
 -0.027  -0.023   0.002  -7.498   0.015  -0.027  -0.023   0.002
 -0.005   0.015   0.012   0.015  -7.487  -0.005   0.014   0.011
  0.018   0.014  -0.003  -0.015   0.011   0.018   0.014  -0.003
  0.035   0.028  -0.006  -0.030   0.023   0.036   0.028  -0.007
  0.036  -0.011  -0.005  -0.004  -0.003   0.036  -0.012  -0.005
 -0.004   0.006  -0.014   0.036  -0.001  -0.004   0.006  -0.014
  0.011  -0.004  -0.021  -0.013   0.036   0.012  -0.004  -0.021
  0.049  -0.016  -0.007  -0.005  -0.006   0.049  -0.016  -0.007
 -0.005   0.010  -0.018   0.049  -0.001  -0.005   0.010  -0.018
  0.017  -0.005  -0.028  -0.018   0.049   0.017  -0.005  -0.028
 total augmentation occupancy for first ion, spin component:           1
  2.209  -0.209  -0.187   0.025  -0.196  -3.239   0.277   0.253  -0.009   0.183  -0.188  -0.012  -0.069   0.004  -0.052  -0.001
 -0.209   1.589  -0.023   0.249   0.205   0.265  -2.528   0.048  -0.339  -0.242   0.277  -0.015   0.031  -0.037   0.008  -0.000
 -0.187  -0.023   1.714  -0.235  -0.030   0.261   0.042  -2.482   0.274   0.098   0.075  -0.004  -0.001   0.019   0.004   0.001
  0.025   0.249  -0.235   1.889   0.054  -0.003  -0.334   0.254  -2.912  -0.013   0.070   0.012  -0.011  -0.094   0.040   0.005
 -0.196   0.205  -0.030   0.054   1.866   0.185  -0.241   0.104  -0.002  -2.916  -0.032  -0.015  -0.027  -0.006  -0.038   0.002
 -3.239   0.265   0.261  -0.003   0.185   5.141  -0.199  -0.344  -0.197  -0.196   0.187   0.033   0.116  -0.014   0.048   0.003
  0.277  -2.528   0.042  -0.334  -0.241  -0.199   4.478  -0.067   0.356   0.221  -0.308   0.038  -0.036   0.067  -0.030  -0.000
  0.253   0.048  -2.482   0.254   0.104  -0.344  -0.067   4.107  -0.340  -0.217  -0.179   0.001  -0.012  -0.062  -0.035  -0.001
 -0.009  -0.339   0.274  -2.912  -0.002  -0.197   0.356  -0.340   4.780  -0.087  -0.051  -0.032  -0.021   0.118  -0.016  -0.005
  0.183  -0.242   0.098  -0.013  -2.916  -0.196   0.221  -0.217  -0.087   4.932   0.037   0.027  -0.001   0.006   0.074   0.001
 -0.188   0.277   0.075   0.070  -0.032   0.187  -0.308  -0.179  -0.051   0.037   2.019  -0.084   0.057  -0.015   0.035  -0.004
 -0.012  -0.015  -0.004   0.012  -0.015   0.033   0.038   0.001  -0.032   0.027  -0.084   0.006   0.001   0.001  -0.002  -0.000
 -0.069   0.031  -0.001  -0.011  -0.027   0.116  -0.036  -0.012  -0.021  -0.001   0.057   0.001   0.314  -0.011  -0.016  -0.034
  0.004  -0.037   0.019  -0.094  -0.006  -0.014   0.067  -0.062   0.118   0.006  -0.015   0.001  -0.011   0.252  -0.008   0.001
 -0.052   0.008   0.004   0.040  -0.038   0.048  -0.030  -0.035  -0.016   0.074   0.035  -0.002  -0.016  -0.008   0.324   0.002
 -0.001  -0.000   0.001   0.005   0.002   0.003  -0.000  -0.001  -0.005   0.001  -0.004  -0.000  -0.034   0.001   0.002   0.004
  0.003   0.001   0.001   0.002   0.001  -0.005  -0.004   0.001   0.003  -0.002   0.000  -0.000   0.001  -0.029   0.000  -0.000
  0.001   0.003   0.004   0.000  -0.005   0.003  -0.003  -0.006  -0.006   0.010   0.004   0.000   0.003   0.000  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.502E+02 -.236E+02 -.387E+02   -.515E+02 0.235E+02 0.393E+02   -.294E+00 -.130E+01 0.592E+00   0.852E-02 0.108E-01 -.494E-01
   -.632E+02 0.389E+02 -.571E+02   0.629E+02 -.387E+02 0.603E+02   0.117E+01 -.205E+01 0.148E+00   -.128E-01 0.117E-01 -.759E-02
   -.430E+02 -.258E+02 -.135E+02   0.436E+02 0.255E+02 0.136E+02   0.460E+00 0.579E+00 0.122E+01   0.224E-01 -.126E-01 -.205E-01
   0.573E+02 -.576E+02 0.762E+01   -.565E+02 0.575E+02 -.734E+01   0.797E+00 0.106E+01 -.672E+00   0.481E-01 0.103E-01 0.967E-02
   0.157E+02 0.658E+02 -.191E+02   -.177E+02 -.656E+02 0.152E+02   0.305E+00 0.219E+00 0.183E+01   -.474E-01 -.375E-01 -.143E+00
   -.471E+02 -.119E+03 0.729E+02   0.499E+02 0.119E+03 -.730E+02   -.955E+00 -.743E-01 0.528E+00   -.704E-01 0.678E-01 0.924E-01
   -.603E+02 -.749E+01 0.579E+01   0.596E+02 0.746E+01 -.406E+01   0.835E+00 0.531E+00 -.129E+01   -.222E-01 -.716E-01 0.362E-01
   0.925E+02 0.575E+02 -.359E+01   -.923E+02 -.589E+02 0.683E+01   0.655E+00 0.553E+00 -.227E+01   0.192E-01 -.616E-02 0.924E-01
   0.586E+01 0.332E+02 -.259E+02   -.551E+01 -.317E+02 0.267E+02   -.852E-03 0.331E+00 -.106E+01   0.307E-01 0.222E-02 -.250E-01
   -.315E+02 0.350E+02 0.349E+02   0.321E+02 -.341E+02 -.356E+02   0.124E+01 -.100E+01 0.444E+00   -.285E-01 -.130E-01 0.407E-01
   0.623E+02 -.583E+01 -.461E+01   -.623E+02 0.597E+01 0.499E+01   -.162E+01 0.433E+00 -.594E+00   0.860E-02 -.131E-01 -.744E-02
   -.123E+01 -.589E+02 0.385E+02   0.492E+00 0.592E+02 -.390E+02   -.766E+00 0.309E+00 -.710E+00   0.281E-01 0.860E-02 0.159E-01
   -.188E+01 0.691E+02 0.303E+02   0.184E+01 -.690E+02 -.317E+02   -.412E+00 0.340E+00 -.290E+00   0.134E-01 -.880E-02 0.223E-01
   -.103E+02 -.259E+02 -.328E+02   0.964E+01 0.249E+02 0.330E+02   -.592E+00 -.230E+00 0.231E+00   -.563E-01 0.182E-01 -.366E-01
   0.229E+02 0.302E+02 -.313E+01   -.231E+02 -.303E+02 0.423E+01   0.780E+00 0.791E+00 -.440E+00   -.179E-01 -.521E-02 -.107E-02
   -.476E+02 -.643E+01 0.105E+02   0.487E+02 0.487E+01 -.134E+02   -.208E+01 0.566E+00 0.433E+00   0.107E-01 0.166E-01 -.121E-01
 -----------------------------------------------------------------------------------------------
   0.556E+00 -.102E+01 0.189E+01   0.711E-14 -.702E-13 -.320E-13   -.485E+00 0.105E+01 -.190E+01   -.660E-01 -.219E-01 0.649E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.30909      2.36270      0.95295        -1.634888     -1.418599      1.152261
      5.04926      5.22971      1.84265         0.811452     -1.847852      3.336723
      5.32729      1.76749      1.62798         1.141886      0.300389      1.229411
      1.68066      4.15328      5.39035         1.605007      0.882482     -0.382934
      3.52302      6.24863      0.16304        -1.698950      0.440707     -2.207355
      3.34399      3.10151      3.48479         1.735563      0.228650      0.472630
      5.38359      1.44904      5.03124         0.144148      0.428535      0.478058
      2.00128      1.27199      4.75433         0.962511     -0.854188      1.060838
      0.52186      6.23514      0.09516         0.376434      1.854805     -0.274306
      4.13083      5.56108      4.25534         1.817079     -0.184846     -0.187458
      2.00236      4.76263      2.08300        -1.638486      0.557271     -0.222167
      0.03512      3.41320      3.60019        -1.471102      0.622726     -1.263392
      0.27472      0.21914      3.07406        -0.433412      0.393446     -1.673045
      3.51033      3.12909      0.22146        -1.258389     -1.119659      0.338951
      2.94730      0.74994      2.33518         0.559997      0.699779      0.658988
      5.68624      4.11698      6.33957        -1.012983     -0.982056     -2.523188
 -----------------------------------------------------------------------------------
    total drift:                                0.005868      0.001591     -0.005983


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.42889888 eV

  energy  without entropy=     -175.43389591  energy(sigma->0) =     -175.43056456
 
 d Force =-0.2666940E-01[-0.381E-01,-0.153E-01]  d Energy =-0.2664299E-01-0.264E-04
 d Force = 0.1753099E+01[ 0.160E+01, 0.191E+01]  d Ewald  = 0.1753131E+01-0.311E-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  =      -175.428899  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.489987 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= 1.993 BETA=-0.999
     LOOP+:  cpu time    4.12: real time    4.14


----------------------------------------- Iteration   49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.34: 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  :  1552
 total energy-change (2. order) : 0.2777679E-01  (-0.3359938E-03)
 number of electron     112.0000022 magnetization 
 augmentation part       25.2131137 magnetization 

 Broyden mixing:
  rms(total) = 0.11246E-01    rms(broyden)= 0.11217E-01
  rms(prec ) = 0.16583E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6537.59215827
  -Hartree energ DENC   =      -940.88395514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01477157
  PAW double counting   =     15293.73205376   -14441.43407559
  entropy T*S    EENTRO =         0.00878870
  eigenvalues    EBANDS =      -258.54817057
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.40115822 eV

  energy without entropy =     -175.40994692  energy(sigma->0) =     -175.40408778


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




----------------------------------------- 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    0.39: 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) :-0.1490763E-02  (-0.7667059E-03)
 number of electron     112.0000022 magnetization 
 augmentation part       25.2142831 magnetization 

 Broyden mixing:
  rms(total) = 0.77068E-02    rms(broyden)= 0.76738E-02
  rms(prec ) = 0.14167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  0.7770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6537.59215827
  -Hartree energ DENC   =      -941.00802667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00901554
  PAW double counting   =     15292.28937756   -14439.98844685
  entropy T*S    EENTRO =         0.00499722
  eigenvalues    EBANDS =      -258.43050688
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.40264898 eV

  energy without entropy =     -175.40764620  energy(sigma->0) =     -175.40431472


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




----------------------------------------- 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    0.37: real time    0.37
    ORTHCH:  cpu time    0.03: real time    0.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.67: real time    0.67

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.9979991E-04  (-0.1726363E-04)
 number of electron     112.0000022 magnetization 
 augmentation part       25.2142831 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6537.59215827
  -Hartree energ DENC   =      -940.95841094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01186618
  PAW double counting   =     15291.16904437   -14438.87024794
  entropy T*S    EENTRO =         0.00499727
  eigenvalues    EBANDS =      -258.47503796
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.40254918 eV

  energy without entropy =     -175.40754645  energy(sigma->0) =     -175.40421494


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




 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 -36.6702       2 -36.3548       3 -36.8239       4 -36.4373       5 -33.6789
       6 -33.9703       7 -34.2259       8 -33.7300       9 -34.9350      10 -34.3783
      11 -34.6958      12 -34.9198      13 -38.8347      14 -39.0822      15 -38.3815
      16 -38.3654
 
 
 
 E-fermi :   6.3834     XC(G=0): -12.6537     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8107      2.00000
      2     -24.6571      2.00000
      3     -24.6383      2.00000
      4     -24.4578      2.00000
      5     -24.4187      2.00000
      6     -24.2527      2.00000
      7     -24.2387      2.00000
      8     -24.1862      2.00000
      9     -24.0899      2.00000
     10     -24.0676      2.00000
     11     -23.8667      2.00000
     12     -23.6692      2.00000
     13      -1.3576      2.00000
     14       1.1943      2.00000
     15       1.3533      2.00000
     16       1.5007      2.00000
     17       1.7113      2.00000
     18       1.8060      2.00000
     19       1.8381      2.00000
     20       2.0535      2.00000
     21       2.1750      2.00000
     22       2.3537      2.00000
     23       2.4081      2.00000
     24       2.5458      2.00000
     25       2.6816      2.00000
     26       2.7950      2.00000
     27       2.8209      2.00000
     28       2.9959      2.00000
     29       3.2104      2.00000
     30       3.3421      2.00000
     31       3.4228      2.00000
     32       3.5377      2.00000
     33       3.6957      2.00000
     34       3.7641      2.00000
     35       3.8158      2.00000
     36       3.8961      2.00000
     37       4.1281      2.00000
     38       4.1313      2.00000
     39       4.2154      2.00000
     40       4.3326      2.00000
     41       4.4418      2.00000
     42       4.5834      2.00000
     43       4.6699      2.00000
     44       4.7964      2.00000
     45       4.9741      2.00000
     46       5.0350      2.00000
     47       5.0840      2.00000
     48       5.2990      2.00000
     49       5.4702      2.00000
     50       5.5203      2.00000
     51       5.7638      2.00000
     52       5.8169      2.00000
     53       5.8970      2.00000
     54       6.0171      2.00000
     55       6.0684      2.00000
     56       6.3108      2.00000
     57       6.7428     -0.00000
     58       6.8259     -0.00000
     59       6.9347     -0.00000
     60       7.2547     -0.00000
     61       7.3203     -0.00000
     62       7.4261     -0.00000
     63       7.6457     -0.00000
     64       7.7158     -0.00000
     65       7.8759     -0.00000
     66       7.9656     -0.00000
     67       8.1380     -0.00000
     68       8.1628     -0.00000
     69       8.2258     -0.00000
     70       8.4045     -0.00000
     71       8.5398     -0.00000
     72       8.6728     -0.00000
     73       8.8407      0.00000
     74       8.9503      0.00000
     75       8.9572      0.00000
     76       9.2000      0.00000
     77       9.3371      0.00000
     78       9.3920      0.00000
     79       9.5742      0.00000
     80       9.6038      0.00000
     81       9.7775      0.00000
     82       9.9396      0.00000
     83      10.0790      0.00000
     84      10.1080      0.00000
     85      10.1287      0.00000
     86      10.1556      0.00000
     87      10.3737      0.00000
     88      10.4508      0.00000
     89      10.6536      0.00000
     90      10.7936      0.00000
     91      10.8850      0.00000
     92      11.0498      0.00000
     93      11.1304      0.00000
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    488      70.0025      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
 -7.265   0.022   0.023  -0.028  -0.005  -7.490   0.022   0.023
  0.022  -7.242  -0.010  -0.023   0.015   0.022  -7.467  -0.010
  0.023  -0.010  -7.264   0.001   0.012   0.023  -0.010  -7.489
 -0.028  -0.023   0.001  -7.274   0.015  -0.027  -0.022   0.001
 -0.005   0.015   0.012   0.015  -7.262  -0.005   0.015   0.012
 -7.490   0.022   0.023  -0.027  -0.005  -7.704   0.021   0.022
  0.022  -7.467  -0.010  -0.022   0.015   0.021  -7.682  -0.010
  0.023  -0.010  -7.489   0.001   0.012   0.022  -0.010  -7.703
 -0.027  -0.022   0.001  -7.499   0.015  -0.027  -0.022   0.001
 -0.005   0.015   0.012   0.015  -7.487  -0.005   0.015   0.011
  0.017   0.014  -0.003  -0.014   0.011   0.017   0.014  -0.003
  0.035   0.029  -0.006  -0.029   0.023   0.035   0.029  -0.006
  0.035  -0.010  -0.003  -0.004  -0.001   0.035  -0.010  -0.003
 -0.004   0.003  -0.012   0.035  -0.001  -0.004   0.003  -0.012
  0.008  -0.004  -0.020  -0.011   0.034   0.009  -0.004  -0.020
  0.047  -0.013  -0.005  -0.005  -0.003   0.047  -0.014  -0.005
 -0.005   0.006  -0.016   0.048  -0.001  -0.005   0.006  -0.016
  0.013  -0.005  -0.027  -0.015   0.047   0.013  -0.005  -0.027
 total augmentation occupancy for first ion, spin component:           1
  2.201  -0.205  -0.185   0.029  -0.193  -3.229   0.271   0.249  -0.013   0.178  -0.191  -0.011  -0.065   0.003  -0.049  -0.001
 -0.205   1.598  -0.026   0.253   0.211   0.258  -2.536   0.052  -0.344  -0.250   0.280  -0.016   0.028  -0.034   0.007  -0.000
 -0.185  -0.026   1.705  -0.225  -0.040   0.256   0.046  -2.470   0.258   0.108   0.078  -0.004  -0.003   0.015   0.004   0.001
  0.029   0.253  -0.225   1.875   0.065  -0.008  -0.338   0.238  -2.893  -0.030   0.059   0.012  -0.012  -0.090   0.038   0.005
 -0.193   0.211  -0.040   0.065   1.869   0.180  -0.249   0.114  -0.019  -2.920  -0.029  -0.014  -0.031  -0.006  -0.039   0.002
 -3.229   0.258   0.256  -0.008   0.180   5.132  -0.190  -0.338  -0.192  -0.189   0.188   0.032   0.112  -0.014   0.044   0.003
  0.271  -2.536   0.046  -0.338  -0.249  -0.190   4.483  -0.073   0.362   0.228  -0.310   0.039  -0.029   0.060  -0.030  -0.000
  0.249   0.052  -2.470   0.238   0.114  -0.338  -0.073   4.090  -0.320  -0.224  -0.186   0.001  -0.009  -0.055  -0.034  -0.000
 -0.013  -0.344   0.258  -2.893  -0.019  -0.192   0.362  -0.320   4.757  -0.065  -0.040  -0.031  -0.021   0.115  -0.011  -0.005
  0.178  -0.250   0.108  -0.030  -2.920  -0.189   0.228  -0.224  -0.065   4.935   0.036   0.026   0.005   0.006   0.073   0.001
 -0.191   0.280   0.078   0.059  -0.029   0.188  -0.310  -0.186  -0.040   0.036   2.016  -0.084   0.054  -0.010   0.034  -0.004
 -0.011  -0.016  -0.004   0.012  -0.014   0.032   0.039   0.001  -0.031   0.026  -0.084   0.006   0.002   0.001  -0.002  -0.000
 -0.065   0.028  -0.003  -0.012  -0.031   0.112  -0.029  -0.009  -0.021   0.005   0.054   0.002   0.315  -0.011  -0.016  -0.034
  0.003  -0.034   0.015  -0.090  -0.006  -0.014   0.060  -0.055   0.115   0.006  -0.010   0.001  -0.011   0.252  -0.006   0.001
 -0.049   0.007   0.004   0.038  -0.039   0.044  -0.030  -0.034  -0.011   0.073   0.034  -0.002  -0.016  -0.006   0.324   0.002
 -0.001  -0.000   0.001   0.005   0.002   0.003  -0.000  -0.000  -0.005   0.001  -0.004  -0.000  -0.034   0.001   0.002   0.004
  0.003   0.002   0.001   0.002   0.001  -0.005  -0.005   0.001   0.002  -0.002  -0.000  -0.000   0.001  -0.029   0.000  -0.000
  0.001   0.003   0.003  -0.000  -0.004   0.002  -0.003  -0.005  -0.006   0.009   0.003   0.000   0.002   0.000  -0.033  -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
 -----------------------------------------------------------------------------------------------
   0.495E+02 -.245E+02 -.360E+02   -.507E+02 0.245E+02 0.366E+02   -.335E+00 -.125E+01 0.473E+00   0.257E-03 0.276E-01 -.192E-01
   -.621E+02 0.391E+02 -.564E+02   0.617E+02 -.389E+02 0.595E+02   0.108E+01 -.211E+01 0.177E+00   0.849E-03 -.219E-01 -.794E-02
   -.422E+02 -.259E+02 -.135E+02   0.428E+02 0.256E+02 0.135E+02   0.460E+00 0.652E+00 0.130E+01   0.194E-01 0.189E-01 -.413E-02
   0.563E+02 -.574E+02 0.590E+01   -.554E+02 0.572E+02 -.543E+01   0.717E+00 0.983E+00 -.595E+00   -.383E-02 0.103E-01 -.155E-04
   0.147E+02 0.642E+02 -.166E+02   -.165E+02 -.639E+02 0.126E+02   0.294E+00 0.226E+00 0.175E+01   -.447E-01 -.791E-01 -.256E-01
   -.497E+02 -.121E+03 0.717E+02   0.524E+02 0.121E+03 -.718E+02   -.945E+00 -.137E+00 0.600E+00   -.661E-01 0.870E-01 0.270E-01
   -.555E+02 -.607E+01 0.427E+01   0.546E+02 0.559E+01 -.234E+01   0.879E+00 0.701E+00 -.135E+01   0.264E-01 0.572E-02 0.144E-01
   0.895E+02 0.587E+02 -.883E+01   -.891E+02 -.602E+02 0.125E+02   0.695E+00 0.568E+00 -.242E+01   -.205E-01 0.106E-01 0.401E-01
   0.620E+01 0.336E+02 -.250E+02   -.588E+01 -.321E+02 0.258E+02   -.235E-01 0.299E+00 -.111E+01   0.221E-01 -.344E-01 -.753E-02
   -.319E+02 0.337E+02 0.338E+02   0.325E+02 -.328E+02 -.343E+02   0.132E+01 -.917E+00 0.438E+00   -.226E-01 -.176E-01 0.334E-02
   0.618E+02 -.590E+01 -.391E+01   -.618E+02 0.601E+01 0.426E+01   -.160E+01 0.434E+00 -.549E+00   -.535E-02 -.781E-02 0.242E-02
   0.160E+00 -.596E+02 0.392E+02   -.884E+00 0.599E+02 -.398E+02   -.777E+00 0.279E+00 -.837E+00   0.284E-01 0.279E-01 0.762E-02
   -.343E+00 0.697E+02 0.299E+02   0.271E+00 -.696E+02 -.312E+02   -.483E+00 0.311E+00 -.313E+00   0.171E-01 -.287E-01 0.592E-02
   -.936E+01 -.252E+02 -.311E+02   0.853E+01 0.242E+02 0.311E+02   -.586E+00 -.254E+00 0.138E+00   -.370E-01 0.345E-01 -.191E-01
   0.209E+02 0.320E+02 -.129E+01   -.211E+02 -.322E+02 0.225E+01   0.875E+00 0.715E+00 -.425E+00   -.115E-01 -.214E-01 -.268E-02
   -.475E+02 -.695E+01 0.102E+02   0.486E+02 0.543E+01 -.132E+02   -.205E+01 0.597E+00 0.462E+00   0.333E-01 0.153E-01 -.180E-02
 -----------------------------------------------------------------------------------------------
   0.561E+00 -.113E+01 0.225E+01   -.213E-13 -.302E-13 -.249E-13   -.488E+00 0.111E+01 -.226E+01   -.637E-01 0.267E-01 0.128E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.30654      2.35377      0.95905        -1.577362     -1.233090      0.970283
      5.05924      5.23440      1.84811         0.656205     -1.874284      3.292820
      5.32631      1.76099      1.62223         1.120371      0.375661      1.342667
      1.67946      4.15667      5.38226         1.639091      0.741476     -0.123086
      3.52297      6.24551      0.16611        -1.607616      0.501886     -2.279986
      3.33554      3.09808      3.47761         1.781735      0.348888      0.484260
      5.39095      1.45843      5.02244         0.009246      0.233941      0.591192
      2.00014      1.27480      4.74499         1.047177     -0.894519      1.330734
      0.52248      6.23928      0.09170         0.319769      1.799836     -0.354772
      4.12806      5.55291      4.25605         1.897316     -0.023464     -0.135651
      1.99936      4.76245      2.07850        -1.598797      0.534160     -0.194430
      0.03643      3.41668      3.60613        -1.472184      0.641503     -1.447088
      0.27937      0.21892      3.07207        -0.537898      0.365074     -1.674765
      3.51376      3.13104      0.22829        -1.450552     -1.144324      0.201455
      2.94129      0.75171      2.33860         0.701149      0.541354      0.534987
      5.68636      4.11522      6.34492        -0.918210     -0.908102     -2.539575
 -----------------------------------------------------------------------------------
    total drift:                                0.009438      0.005994     -0.000956


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.40254918 eV

  energy  without entropy=     -175.40754645  energy(sigma->0) =     -175.40421494
 
 d Force =-0.2634958E-01[-0.379E-01,-0.148E-01]  d Energy =-0.2634970E-01 0.123E-06
 d Force = 0.1683717E+01[ 0.153E+01, 0.183E+01]  d Ewald  = 0.1683745E+01-0.282E-04


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


    POTLOK:  cpu time    0.03: real time    0.03


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


scaling velocities: factor=    1.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.402549  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.463637 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= 1.992 BETA=-0.999
     LOOP+:  cpu time    3.50: real time    3.52


----------------------------------------- Iteration   50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.26: 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) : 0.2704699E-01  (-0.4009458E-03)
 number of electron     112.0000032 magnetization 
 augmentation part       25.2140073 magnetization 

 Broyden mixing:
  rms(total) = 0.97005E-02    rms(broyden)= 0.96882E-02
  rms(prec ) = 0.13210E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6539.20822223
  -Hartree energ DENC   =      -939.32667824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00517331
  PAW double counting   =     15292.04382215   -14439.72809517
  entropy T*S    EENTRO =         0.00741143
  eigenvalues    EBANDS =      -258.48979708
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.37560198 eV

  energy without entropy =     -175.38301341  energy(sigma->0) =     -175.37807246


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




----------------------------------------- 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    0.39: 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) :-0.5937058E-03  (-0.6813513E-03)
 number of electron     112.0000033 magnetization 
 augmentation part       25.2150508 magnetization 

 Broyden mixing:
  rms(total) = 0.63303E-02    rms(broyden)= 0.63273E-02
  rms(prec ) = 0.96838E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1406
  1.1406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6539.20822223
  -Hartree energ DENC   =      -939.30910915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00618550
  PAW double counting   =     15293.12932372   -14440.80999171
  entropy T*S    EENTRO =         0.00748496
  eigenvalues    EBANDS =      -258.51062624
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.37619569 eV

  energy without entropy =     -175.38368065  energy(sigma->0) =     -175.37869068


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




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

 eigenvalue-minimisations  :   898
 total energy-change (2. order) : 0.4183062E-04  (-0.1700362E-04)
 number of electron     112.0000033 magnetization 
 augmentation part       25.2150508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6539.20822223
  -Hartree energ DENC   =      -939.32994615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.00616718
  PAW double counting   =     15293.37413873   -14441.05279263
  entropy T*S    EENTRO =         0.00740620
  eigenvalues    EBANDS =      -258.49170107
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.37615386 eV

  energy without entropy =     -175.38356005  energy(sigma->0) =     -175.37862259


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




 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 -36.6715       2 -36.3531       3 -36.8285       4 -36.4426       5 -33.6869
       6 -33.9588       7 -34.2305       8 -33.7246       9 -34.9433      10 -34.3890
      11 -34.6918      12 -34.9041      13 -38.8240      14 -39.0847      15 -38.3765
      16 -38.3724
 
 
 
 E-fermi :   6.6594     XC(G=0): -12.6534     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8191      2.00000
      2     -24.6576      2.00000
      3     -24.6407      2.00000
      4     -24.4543      2.00000
      5     -24.4180      2.00000
      6     -24.2491      2.00000
      7     -24.2348      2.00000
      8     -24.1847      2.00000
      9     -24.0930      2.00000
     10     -24.0704      2.00000
     11     -23.8648      2.00000
     12     -23.6603      2.00000
     13      -1.3583      2.00000
     14       1.1995      2.00000
     15       1.3537      2.00000
     16       1.4968      2.00000
     17       1.7142      2.00000
     18       1.8050      2.00000
     19       1.8391      2.00000
     20       2.0542      2.00000
     21       2.1733      2.00000
     22       2.3522      2.00000
     23       2.4063      2.00000
     24       2.5422      2.00000
     25       2.6810      2.00000
     26       2.7953      2.00000
     27       2.8255      2.00000
     28       2.9937      2.00000
     29       3.2050      2.00000
     30       3.3461      2.00000
     31       3.4225      2.00000
     32       3.5487      2.00000
     33       3.6948      2.00000
     34       3.7576      2.00000
     35       3.8251      2.00000
     36       3.8841      2.00000
     37       4.1259      2.00000
     38       4.1343      2.00000
     39       4.2080      2.00000
     40       4.3229      2.00000
     41       4.4401      2.00000
     42       4.5820      2.00000
     43       4.6628      2.00000
     44       4.8055      2.00000
     45       4.9799      2.00000
     46       5.0357      2.00000
     47       5.0880      2.00000
     48       5.3055      2.00000
     49       5.4612      2.00000
     50       5.5201      2.00000
     51       5.7574      2.00000
     52       5.8151      2.00000
     53       5.8905      2.00000
     54       6.0306      2.00000
     55       6.0698      2.00000
     56       6.3089      2.00000
     57       6.7283      0.02019
     58       6.8255     -0.02011
     59       6.9302     -0.00008
     60       7.2385     -0.00000
     61       7.3076     -0.00000
     62       7.4289     -0.00000
     63       7.6444     -0.00000
     64       7.7188     -0.00000
     65       7.8718     -0.00000
     66       7.9636     -0.00000
     67       8.1319     -0.00000
     68       8.1614     -0.00000
     69       8.2425     -0.00000
     70       8.4092     -0.00000
     71       8.5461     -0.00000
     72       8.6782     -0.00000
     73       8.8580     -0.00000
     74       8.9493     -0.00000
     75       8.9631     -0.00000
     76       9.1896      0.00000
     77       9.3410      0.00000
     78       9.3888      0.00000
     79       9.5838      0.00000
     80       9.5950      0.00000
     81       9.7781      0.00000
     82       9.9306      0.00000
     83      10.0735      0.00000
     84      10.1118      0.00000
     85      10.1307      0.00000
     86      10.1648      0.00000
     87      10.3763      0.00000
     88      10.4486      0.00000
     89      10.6526      0.00000
     90      10.8013      0.00000
     91      10.8969      0.00000
     92      11.0456      0.00000
     93      11.1235      0.00000
     94      11.2792      0.00000
     95      11.3833      0.00000
     96      11.4073      0.00000
     97      11.4886      0.00000
     98      11.5323      0.00000
     99      11.8351      0.00000
    100      12.0104      0.00000
    101      12.1959      0.00000
    102      12.4237      0.00000
    103      12.5386      0.00000
    104      12.9163      0.00000
    105      13.5969      0.00000
    106      14.9323      0.00000
    107      15.0420      0.00000
    108      16.1071      0.00000
    109      16.1303      0.00000
    110      16.5123      0.00000
    111      16.7125      0.00000
    112      16.9154      0.00000
    113      17.1009      0.00000
    114      17.5201      0.00000
    115      17.6594      0.00000
    116      17.7849      0.00000
    117      18.1977      0.00000
    118      18.5291      0.00000
    119      18.7130      0.00000
    120      19.0009      0.00000
    121      19.1831      0.00000
    122      19.3078      0.00000
    123      19.6536      0.00000
    124      19.9008      0.00000
    125      20.0720      0.00000
    126      20.1201      0.00000
    127      20.2324      0.00000
    128      20.3054      0.00000
    129      20.6023      0.00000
    130      20.6223      0.00000
    131      20.8607      0.00000
    132      20.9742      0.00000
    133      21.1705      0.00000
    134      21.4470      0.00000
    135      21.6572      0.00000
    136      21.9884      0.00000
    137      22.1154      0.00000
    138      22.2160      0.00000
    139      22.4770      0.00000
    140      22.6918      0.00000
    141      22.8437      0.00000
    142      23.0777      0.00000
    143      23.0954      0.00000
    144      23.1830      0.00000
    145      23.5132      0.00000
    146      23.7254      0.00000
    147      23.8864      0.00000
    148      24.0425      0.00000
    149      24.3400      0.00000
    150      24.4221      0.00000
    151      24.5896      0.00000
    152      24.8037      0.00000
    153      24.9652      0.00000
    154      25.2631      0.00000
    155      25.4229      0.00000
    156      25.6083      0.00000
    157      25.6925      0.00000
    158      25.9244      0.00000
    159      25.9636      0.00000
    160      26.2377      0.00000
    161      26.4370      0.00000
    162      26.6485      0.00000
    163      26.7475      0.00000
    164      26.8511      0.00000
    165      27.0024      0.00000
    166      27.3410      0.00000
    167      27.5870      0.00000
    168      27.8107      0.00000
    169      27.9089      0.00000
    170      28.2952      0.00000
    171      28.3095      0.00000
    172      28.4987      0.00000
    173      28.8041      0.00000
    174      29.0628      0.00000
    175      29.2512      0.00000
    176      29.3790      0.00000
    177      29.4772      0.00000
    178      29.9052      0.00000
    179      30.0835      0.00000
    180      30.4050      0.00000
    181      30.4572      0.00000
    182      30.6295      0.00000
    183      30.8921      0.00000
    184      31.1669      0.00000
    185      31.1834      0.00000
    186      31.3549      0.00000
    187      31.5669      0.00000
    188      31.8041      0.00000
    189      32.1156      0.00000
    190      32.2085      0.00000
    191      32.2749      0.00000
    192      32.4888      0.00000
    193      32.7039      0.00000
    194      33.0685      0.00000
    195      33.1434      0.00000
    196      33.2156      0.00000
    197      33.4469      0.00000
    198      33.5663      0.00000
    199      33.6030      0.00000
    200      33.7110      0.00000
    201      33.8307      0.00000
    202      33.9693      0.00000
    203      34.0607      0.00000
    204      34.0763      0.00000
    205      34.2192      0.00000
    206      34.4149      0.00000
    207      34.5461      0.00000
    208      34.5579      0.00000
    209      34.6412      0.00000
    210      34.7677      0.00000
    211      34.8376      0.00000
    212      35.2183      0.00000
    213      35.3637      0.00000
    214      35.4638      0.00000
    215      35.5086      0.00000
    216      35.8094      0.00000
    217      35.9377      0.00000
    218      36.2225      0.00000
    219      36.2484      0.00000
    220      36.3201      0.00000
    221      36.5649      0.00000
    222      36.6546      0.00000
    223      36.8247      0.00000
    224      36.9510      0.00000
    225      37.1389      0.00000
    226      37.3405      0.00000
    227      37.5613      0.00000
    228      37.6127      0.00000
    229      37.8237      0.00000
    230      37.9988      0.00000
    231      38.1775      0.00000
    232      38.2744      0.00000
    233      38.3738      0.00000
    234      38.5329      0.00000
    235      38.6190      0.00000
    236      38.8135      0.00000
    237      39.0002      0.00000
    238      39.0942      0.00000
    239      39.2143      0.00000
    240      39.3949      0.00000
    241      39.5222      0.00000
    242      39.6184      0.00000
    243      39.7449      0.00000
    244      39.8521      0.00000
    245      39.9876      0.00000
    246      40.0707      0.00000
    247      40.1168      0.00000
    248      40.4270      0.00000
    249      40.5756      0.00000
    250      40.6224      0.00000
    251      40.7405      0.00000
    252      40.8279      0.00000
    253      41.0593      0.00000
    254      41.1513      0.00000
    255      41.1811      0.00000
    256      41.3191      0.00000
    257      41.4417      0.00000
    258      41.4561      0.00000
    259      41.5234      0.00000
    260      41.6028      0.00000
    261      41.6326      0.00000
    262      41.6534      0.00000
    263      41.6955      0.00000
    264      41.7794      0.00000
    265      41.8661      0.00000
    266      41.8771      0.00000
    267      41.8967      0.00000
    268      41.9518      0.00000
    269      41.9697      0.00000
    270      42.0009      0.00000
    271      42.0248      0.00000
    272      42.0505      0.00000
    273      42.0971      0.00000
    274      42.1001      0.00000
    275      42.1263      0.00000
    276      42.1401      0.00000
    277      42.1665      0.00000
    278      42.1800      0.00000
    279      42.2023      0.00000
    280      42.2291      0.00000
    281      42.2633      0.00000
    282      42.2771      0.00000
    283      42.3279      0.00000
    284      42.3888      0.00000
    285      42.4266      0.00000
    286      42.4656      0.00000
    287      42.5396      0.00000
    288      42.6252      0.00000
    289      42.6770      0.00000
    290      42.7370      0.00000
    291      42.9354      0.00000
    292      43.0587      0.00000
    293      43.1197      0.00000
    294      43.1920      0.00000
    295      43.2872      0.00000
    296      43.5354      0.00000
    297      43.6931      0.00000
    298      44.0140      0.00000
    299      44.1205      0.00000
    300      44.4361      0.00000
    301      44.5191      0.00000
    302      44.7415      0.00000
    303      44.7790      0.00000
    304      44.9105      0.00000
    305      45.1727      0.00000
    306      45.1976      0.00000
    307      45.4365      0.00000
    308      45.6381      0.00000
    309      45.7101      0.00000
    310      45.7932      0.00000
    311      45.8931      0.00000
    312      46.0289      0.00000
    313      46.0722      0.00000
    314      46.2248      0.00000
    315      46.5145      0.00000
    316      46.6297      0.00000
    317      46.7854      0.00000
    318      46.8784      0.00000
    319      46.9999      0.00000
    320      47.0797      0.00000
    321      47.1767      0.00000
    322      47.2044      0.00000
    323      47.2669      0.00000
    324      47.3765      0.00000
    325      47.4082      0.00000
    326      47.4705      0.00000
    327      47.5114      0.00000
    328      47.6096      0.00000
    329      47.6571      0.00000
    330      47.6806      0.00000
    331      47.8215      0.00000
    332      47.9124      0.00000
    333      48.0300      0.00000
    334      48.1030      0.00000
    335      48.2147      0.00000
    336      48.3430      0.00000
    337      48.3961      0.00000
    338      48.5472      0.00000
    339      48.6569      0.00000
    340      48.7182      0.00000
    341      48.8743      0.00000
    342      49.0178      0.00000
    343      49.3205      0.00000
    344      49.5003      0.00000
    345      49.6055      0.00000
    346      49.7199      0.00000
    347      49.7949      0.00000
    348      49.9233      0.00000
    349      50.1660      0.00000
    350      50.2963      0.00000
    351      50.3681      0.00000
    352      50.6712      0.00000
    353      50.7303      0.00000
    354      50.9745      0.00000
    355      51.2065      0.00000
    356      51.2626      0.00000
    357      51.3217      0.00000
    358      51.5491      0.00000
    359      51.5627      0.00000
    360      51.9076      0.00000
    361      52.1215      0.00000
    362      52.2268      0.00000
    363      52.2703      0.00000
    364      52.4133      0.00000
    365      52.5111      0.00000
    366      52.6001      0.00000
    367      52.9391      0.00000
    368      53.1780      0.00000
    369      53.2062      0.00000
    370      53.3478      0.00000
    371      53.5648      0.00000
    372      53.6394      0.00000
    373      53.6883      0.00000
    374      53.9276      0.00000
    375      53.9611      0.00000
    376      54.0563      0.00000
    377      54.1480      0.00000
    378      54.3432      0.00000
    379      54.4217      0.00000
    380      54.4938      0.00000
    381      54.6007      0.00000
    382      54.7877      0.00000
    383      54.9850      0.00000
    384      55.0264      0.00000
    385      55.2384      0.00000
    386      55.4264      0.00000
    387      55.5897      0.00000
    388      55.6674      0.00000
    389      55.8139      0.00000
    390      55.9269      0.00000
    391      56.2068      0.00000
    392      56.3152      0.00000
    393      56.4485      0.00000
    394      56.6832      0.00000
    395      56.7304      0.00000
    396      56.8959      0.00000
    397      57.0490      0.00000
    398      57.1083      0.00000
    399      57.1896      0.00000
    400      57.2674      0.00000
    401      57.4790      0.00000
    402      57.5570      0.00000
    403      57.6427      0.00000
    404      57.7209      0.00000
    405      57.9057      0.00000
    406      58.0229      0.00000
    407      58.0826      0.00000
    408      58.1850      0.00000
    409      58.4636      0.00000
    410      58.6194      0.00000
    411      58.7852      0.00000
    412      58.8956      0.00000
    413      58.9103      0.00000
    414      59.1038      0.00000
    415      59.3579      0.00000
    416      59.4404      0.00000
    417      59.6243      0.00000
    418      59.7356      0.00000
    419      59.9433      0.00000
    420      60.1129      0.00000
    421      60.1505      0.00000
    422      60.3602      0.00000
    423      60.4168      0.00000
    424      60.5266      0.00000
    425      60.8729      0.00000
    426      60.8824      0.00000
    427      60.9937      0.00000
    428      61.1584      0.00000
    429      61.2291      0.00000
    430      61.3587      0.00000
    431      61.4151      0.00000
    432      61.5004      0.00000
    433      61.6104      0.00000
    434      61.7513      0.00000
    435      61.9631      0.00000
    436      62.1828      0.00000
    437      62.2730      0.00000
    438      62.3632      0.00000
    439      62.5988      0.00000
    440      62.6973      0.00000
    441      62.7892      0.00000
    442      62.8522      0.00000
    443      63.0132      0.00000
    444      63.1204      0.00000
    445      63.2227      0.00000
    446      63.5420      0.00000
    447      63.6526      0.00000
    448      63.8330      0.00000
    449      63.9404      0.00000
    450      63.9775      0.00000
    451      64.0834      0.00000
    452      64.2079      0.00000
    453      64.3769      0.00000
    454      64.5293      0.00000
    455      64.6061      0.00000
    456      64.6505      0.00000
    457      64.7638      0.00000
    458      64.9012      0.00000
    459      65.0194      0.00000
    460      65.2410      0.00000
    461      65.2621      0.00000
    462      65.3406      0.00000
    463      65.4237      0.00000
    464      65.5534      0.00000
    465      65.7910      0.00000
    466      65.8575      0.00000
    467      65.9558      0.00000
    468      66.1229      0.00000
    469      66.3193      0.00000
    470      66.4547      0.00000
    471      66.6785      0.00000
    472      66.8231      0.00000
    473      67.0418      0.00000
    474      67.3385      0.00000
    475      67.5480      0.00000
    476      67.6250      0.00000
    477      67.8616      0.00000
    478      68.0459      0.00000
    479      68.1905      0.00000
    480      68.3530      0.00000
    481      68.6172      0.00000
    482      68.9636      0.00000
    483      69.1619      0.00000
    484      69.4761      0.00000
    485      69.5452      0.00000
    486      69.6352      0.00000
    487      69.7930      0.00000
    488      70.1066      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
 -7.265   0.022   0.023  -0.028  -0.005  -7.489   0.021   0.022
  0.022  -7.243  -0.010  -0.022   0.015   0.021  -7.468  -0.010
  0.023  -0.010  -7.265   0.001   0.012   0.022  -0.010  -7.490
 -0.028  -0.022   0.001  -7.275   0.014  -0.027  -0.022   0.001
 -0.005   0.015   0.012   0.014  -7.263  -0.005   0.015   0.012
 -7.489   0.021   0.022  -0.027  -0.005  -7.704   0.021   0.022
  0.021  -7.468  -0.010  -0.022   0.015   0.021  -7.683  -0.010
  0.022  -0.010  -7.490   0.001   0.012   0.022  -0.010  -7.704
 -0.027  -0.022   0.001  -7.499   0.014  -0.027  -0.022   0.001
 -0.005   0.015   0.012   0.014  -7.487  -0.005   0.015   0.012
  0.017   0.014  -0.003  -0.014   0.011   0.017   0.014  -0.003
  0.034   0.029  -0.005  -0.028   0.023   0.035   0.029  -0.006
  0.033  -0.008  -0.002  -0.004   0.002   0.033  -0.008  -0.002
 -0.004   0.000  -0.010   0.033  -0.000  -0.005   0.000  -0.010
  0.005  -0.004  -0.019  -0.009   0.032   0.005  -0.005  -0.019
  0.045  -0.011  -0.003  -0.005   0.001   0.045  -0.011  -0.003
 -0.005   0.002  -0.013   0.045  -0.001  -0.005   0.002  -0.013
  0.008  -0.005  -0.025  -0.012   0.044   0.009  -0.005  -0.025
 total augmentation occupancy for first ion, spin component:           1
  2.196  -0.201  -0.183   0.035  -0.190  -3.224   0.266   0.246  -0.019   0.173  -0.193  -0.011  -0.061   0.002  -0.045  -0.001
 -0.201   1.608  -0.029   0.256   0.215   0.252  -2.546   0.055  -0.348  -0.255   0.281  -0.016   0.024  -0.030   0.006  -0.000
 -0.183  -0.029   1.697  -0.215  -0.050   0.252   0.049  -2.460   0.244   0.118   0.081  -0.004  -0.006   0.010   0.003   0.001
  0.035   0.256  -0.215   1.865   0.076  -0.014  -0.342   0.223  -2.877  -0.046   0.049   0.012  -0.013  -0.085   0.035   0.005
 -0.190   0.215  -0.050   0.076   1.874   0.176  -0.255   0.124  -0.035  -2.927  -0.027  -0.014  -0.036  -0.006  -0.040   0.002
 -3.224   0.252   0.252  -0.014   0.176   5.129  -0.181  -0.332  -0.185  -0.183   0.190   0.031   0.107  -0.014   0.039   0.003
  0.266  -2.546   0.049  -0.342  -0.255  -0.181   4.489  -0.078   0.367   0.233  -0.309   0.040  -0.023   0.052  -0.029  -0.000
  0.246   0.055  -2.460   0.223   0.124  -0.332  -0.078   4.076  -0.301  -0.231  -0.193   0.002  -0.007  -0.049  -0.033   0.000
 -0.019  -0.348   0.244  -2.877  -0.035  -0.185   0.367  -0.301   4.737  -0.044  -0.028  -0.030  -0.022   0.111  -0.006  -0.005
  0.173  -0.255   0.118  -0.046  -2.927  -0.183   0.233  -0.231  -0.044   4.943   0.035   0.026   0.011   0.006   0.073   0.001
 -0.193   0.281   0.081   0.049  -0.027   0.190  -0.309  -0.193  -0.028   0.035   2.014  -0.084   0.050  -0.005   0.032  -0.004
 -0.011  -0.016  -0.004   0.012  -0.014   0.031   0.040   0.002  -0.030   0.026  -0.084   0.006   0.002   0.000  -0.002  -0.000
 -0.061   0.024  -0.006  -0.013  -0.036   0.107  -0.023  -0.007  -0.022   0.011   0.050   0.002   0.315  -0.011  -0.016  -0.034
  0.002  -0.030   0.010  -0.085  -0.006  -0.014   0.052  -0.049   0.111   0.006  -0.005   0.000  -0.011   0.252  -0.005   0.001
 -0.045   0.006   0.003   0.035  -0.040   0.039  -0.029  -0.033  -0.006   0.073   0.032  -0.002  -0.016  -0.005   0.324   0.002
 -0.001  -0.000   0.001   0.005   0.002   0.003  -0.000   0.000  -0.005   0.001  -0.004  -0.000  -0.034   0.001   0.002   0.004
  0.003   0.002   0.001   0.002   0.001  -0.005  -0.006   0.001   0.002  -0.002  -0.000  -0.000   0.001  -0.029   0.000  -0.000
  0.002   0.003   0.003  -0.001  -0.003   0.000  -0.003  -0.004  -0.005   0.007   0.003   0.000   0.002  -0.000  -0.034  -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
 -----------------------------------------------------------------------------------------------
   0.486E+02 -.255E+02 -.333E+02   -.498E+02 0.256E+02 0.338E+02   -.372E+00 -.118E+01 0.350E+00   0.133E-02 -.738E-02 0.149E-01
   -.607E+02 0.391E+02 -.553E+02   0.603E+02 -.389E+02 0.583E+02   0.979E+00 -.213E+01 0.210E+00   -.192E-01 0.803E-02 0.153E-01
   -.412E+02 -.259E+02 -.132E+02   0.418E+02 0.257E+02 0.133E+02   0.461E+00 0.706E+00 0.137E+01   -.232E-01 0.520E-02 0.126E-01
   0.555E+02 -.571E+02 0.418E+01   -.545E+02 0.568E+02 -.352E+01   0.635E+00 0.896E+00 -.517E+00   0.223E-01 -.134E-01 -.162E-01
   0.133E+02 0.627E+02 -.146E+02   -.151E+02 -.624E+02 0.106E+02   0.282E+00 0.223E+00 0.163E+01   -.592E-02 0.324E-01 0.236E-01
   -.520E+02 -.122E+03 0.706E+02   0.548E+02 0.123E+03 -.708E+02   -.951E+00 -.187E+00 0.679E+00   0.305E-02 -.283E-01 -.146E-01
   -.508E+02 -.456E+01 0.267E+01   0.498E+02 0.372E+01 -.543E+00   0.920E+00 0.881E+00 -.141E+01   -.288E-01 0.187E-01 -.650E-02
   0.866E+02 0.598E+02 -.138E+02   -.862E+02 -.613E+02 0.180E+02   0.735E+00 0.575E+00 -.257E+01   0.309E-01 0.333E-01 -.310E-01
   0.670E+01 0.341E+02 -.242E+02   -.640E+01 -.327E+02 0.249E+02   -.589E-01 0.255E+00 -.117E+01   0.788E-02 0.127E-01 0.734E-02
   -.323E+02 0.324E+02 0.326E+02   0.329E+02 -.314E+02 -.331E+02   0.138E+01 -.832E+00 0.424E+00   -.171E-01 -.196E-02 -.132E-01
   0.613E+02 -.590E+01 -.318E+01   -.613E+02 0.599E+01 0.351E+01   -.157E+01 0.435E+00 -.497E+00   0.153E-01 -.933E-02 0.998E-02
   0.138E+01 -.602E+02 0.398E+02   -.206E+01 0.607E+02 -.404E+02   -.779E+00 0.244E+00 -.960E+00   0.118E-02 -.128E-01 -.131E-01
   0.115E+01 0.702E+02 0.294E+02   -.123E+01 -.702E+02 -.307E+02   -.549E+00 0.271E+00 -.334E+00   -.458E-02 0.238E-01 -.135E-01
   -.847E+01 -.245E+02 -.294E+02   0.743E+01 0.236E+02 0.294E+02   -.577E+00 -.273E+00 0.502E-01   0.302E-04 -.223E-01 0.124E-01
   0.188E+02 0.338E+02 0.629E+00   -.190E+02 -.341E+02 0.174E+00   0.966E+00 0.645E+00 -.408E+00   0.252E-01 0.279E-01 0.564E-02
   -.472E+02 -.756E+01 0.982E+01   0.484E+02 0.613E+01 -.129E+02   -.201E+01 0.625E+00 0.505E+00   -.785E-02 -.210E-01 0.754E-02
 -----------------------------------------------------------------------------------------------
   0.507E+00 -.119E+01 0.264E+01   -.284E-13 0.373E-13 0.675E-13   -.503E+00 0.115E+01 -.264E+01   0.479E-03 0.457E-01 0.106E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.30334      2.34428      0.96559        -1.513575     -1.030107      0.788558
      5.06955      5.23837      1.85494         0.493788     -1.894155      3.207542
      5.32577      1.75460      1.61699         1.092298      0.439535      1.444778
      1.67891      4.16038      5.37407         1.658561      0.608059      0.129977
      3.52224      6.24257      0.16825        -1.497590      0.540532     -2.320338
      3.32779      3.09477      3.47058         1.791692      0.480174      0.495030
      5.39836      1.46799      5.01384        -0.115549      0.057687      0.707901
      1.99943      1.27725      4.73614         1.124838     -0.938006      1.588451
      0.52318      6.24382      0.08815         0.245726      1.716325     -0.447535
      4.12567      5.54468      4.25675         1.968039      0.133098     -0.094704
      1.99601      4.76238      2.07392        -1.544714      0.507492     -0.153725
      0.03742      3.42032      3.61180        -1.464599      0.668104     -1.626174
      0.28393      0.21877      3.06971        -0.630032      0.323896     -1.665730
      3.51691      3.13275      0.23521        -1.623036     -1.155948      0.064361
      2.93538      0.75361      2.34215         0.843099      0.364678      0.400715
      5.68629      4.11325      6.34977        -0.824402     -0.817837     -2.525125
 -----------------------------------------------------------------------------------
    total drift:                                0.004544      0.003528     -0.006019


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.37615386 eV

  energy  without entropy=     -175.38356005  energy(sigma->0) =     -175.37862259
 
 d Force =-0.2589109E-01[-0.372E-01,-0.146E-01]  d Energy =-0.2639532E-01 0.504E-03
 d Force = 0.1616049E+01[ 0.147E+01, 0.176E+01]  d Ewald  = 0.1616064E+01-0.151E-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  =      -175.376154  see above
  kinetic energy EKIN   =         1.938912
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1000.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -173.437242 eV

  maximum distance moved by ions :      0.23E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :  1000.000
 mean temperature <T/S>/<1/S>  :  1000.000

    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= 1.992 BETA=-0.998
    POTLOK:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    0.24: real time    0.24
 writing wavefunctions
     LOOP+:  cpu time    3.73: real time    3.79
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    46182. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       5414. 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):      181.315
                            User time (sec):      180.278
                          System time (sec):        1.036
                         Elapsed time (sec):      182.611
  
                   Maximum memory used (kb):       64192.
                   Average memory used (kb):           0.
  
                          Minor page faults:        80877
                          Major page faults:            6
                 Voluntary context switches:         4053
